Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09/l1.exe /local/Gau-25165.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= 25166. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 4-May-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=GG2RCI1-2.chk Default route: MaxDisk=100GB --------------------------------------------------------- # opt freq rwb97xd/6-31+g(d) scrf=(cpcm,solvent=Methanol) --------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,71=1,72=3,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Extreme opt GG2RCTS1 2 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.76173 -1.04664 -1.4486 O -3.34547 1.13115 0.3415 O -2.96766 -1.70016 -1.39693 O -1.23657 -1.00158 -2.57087 C -3.59123 -1.97221 -0.13493 H -4.06427 -2.94654 -0.28248 C -4.65844 -0.95358 0.27206 H -5.19354 -0.61358 -0.62466 H -5.38857 -1.49288 0.8901 C -4.19083 0.26022 1.08369 H -3.63575 -0.11008 1.96173 O -1.31872 -0.55374 -0.36569 H -0.08132 0.19379 -0.097 H -2.53674 0.62475 0.11651 N 0.76866 0.78461 -0.15086 N 3.07299 0.88995 -0.31239 C 1.93618 0.20297 -0.35025 C 1.94354 -1.28039 -0.5846 H 2.43416 -1.48882 -1.54316 H 0.90517 -1.60986 -0.68696 C 2.64349 -2.05595 0.54787 H 2.27991 -3.08817 0.51002 H 2.32599 -1.64798 1.51614 C 4.17107 -2.07125 0.45104 H 4.57083 -2.69086 1.26186 H 4.45667 -2.5645 -0.48859 C 4.83831 -0.69498 0.50222 H 4.67141 -0.21849 1.47696 H 5.9209 -0.82498 0.39261 C 4.36967 0.25888 -0.59799 H 5.08145 1.07769 -0.71743 H 4.31812 -0.25319 -1.56442 C 3.09856 2.31216 0.06147 H 4.00111 2.47672 0.65495 H 3.17817 2.91335 -0.85154 C 1.86402 2.69163 0.86426 H 1.83274 3.7762 0.99101 H 1.91275 2.23431 1.85828 C 0.61951 2.205 0.13865 H -0.27803 2.32555 0.74825 H 0.47186 2.75402 -0.79813 C -5.37484 1.08451 1.56734 H -6.03027 0.48536 2.20774 H -5.0284 1.95012 2.14098 H -5.9615 1.44651 0.71442 H -2.82513 -2.07203 0.63946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3726 estimate D2E/DX2 ! ! R2 R(1,4) 1.2399 estimate D2E/DX2 ! ! R3 R(1,12) 1.2696 estimate D2E/DX2 ! ! R4 R(2,10) 1.4227 estimate D2E/DX2 ! ! R5 R(2,14) 0.9804 estimate D2E/DX2 ! ! R6 R(3,5) 1.4337 estimate D2E/DX2 ! ! R7 R(5,6) 1.0931 estimate D2E/DX2 ! ! R8 R(5,7) 1.5304 estimate D2E/DX2 ! ! R9 R(5,46) 1.0939 estimate D2E/DX2 ! ! R10 R(7,8) 1.0982 estimate D2E/DX2 ! ! R11 R(7,9) 1.0981 estimate D2E/DX2 ! ! R12 R(7,10) 1.5332 estimate D2E/DX2 ! ! R13 R(10,11) 1.1028 estimate D2E/DX2 ! ! R14 R(10,42) 1.5216 estimate D2E/DX2 ! ! R15 R(12,13) 1.4704 estimate D2E/DX2 ! ! R16 R(12,14) 1.7621 estimate D2E/DX2 ! ! R17 R(13,15) 1.0365 estimate D2E/DX2 ! ! R18 R(15,17) 1.3195 estimate D2E/DX2 ! ! R19 R(15,39) 1.4573 estimate D2E/DX2 ! ! R20 R(16,17) 1.3288 estimate D2E/DX2 ! ! R21 R(16,30) 1.4701 estimate D2E/DX2 ! ! R22 R(16,33) 1.4708 estimate D2E/DX2 ! ! R23 R(17,18) 1.5018 estimate D2E/DX2 ! ! R24 R(18,19) 1.0968 estimate D2E/DX2 ! ! R25 R(18,20) 1.0942 estimate D2E/DX2 ! ! R26 R(18,21) 1.5407 estimate D2E/DX2 ! ! R27 R(21,22) 1.095 estimate D2E/DX2 ! ! R28 R(21,23) 1.0976 estimate D2E/DX2 ! ! R29 R(21,24) 1.5307 estimate D2E/DX2 ! ! R30 R(24,25) 1.096 estimate D2E/DX2 ! ! R31 R(24,26) 1.099 estimate D2E/DX2 ! ! R32 R(24,27) 1.5303 estimate D2E/DX2 ! ! R33 R(27,28) 1.0977 estimate D2E/DX2 ! ! R34 R(27,29) 1.0959 estimate D2E/DX2 ! ! R35 R(27,30) 1.5297 estimate D2E/DX2 ! ! R36 R(30,31) 1.0915 estimate D2E/DX2 ! ! R37 R(30,32) 1.0949 estimate D2E/DX2 ! ! R38 R(33,34) 1.0927 estimate D2E/DX2 ! ! R39 R(33,35) 1.0961 estimate D2E/DX2 ! ! R40 R(33,36) 1.5207 estimate D2E/DX2 ! ! R41 R(36,37) 1.0924 estimate D2E/DX2 ! ! R42 R(36,38) 1.0953 estimate D2E/DX2 ! ! R43 R(36,39) 1.5206 estimate D2E/DX2 ! ! R44 R(39,40) 1.0917 estimate D2E/DX2 ! ! R45 R(39,41) 1.0958 estimate D2E/DX2 ! ! R46 R(42,43) 1.0948 estimate D2E/DX2 ! ! R47 R(42,44) 1.0947 estimate D2E/DX2 ! ! R48 R(42,45) 1.0967 estimate D2E/DX2 ! ! A1 A(3,1,4) 115.0563 estimate D2E/DX2 ! ! A2 A(3,1,12) 117.3423 estimate D2E/DX2 ! ! A3 A(4,1,12) 127.5987 estimate D2E/DX2 ! ! A4 A(10,2,14) 107.0785 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.3718 estimate D2E/DX2 ! ! A6 A(3,5,6) 103.8005 estimate D2E/DX2 ! ! A7 A(3,5,7) 114.2726 estimate D2E/DX2 ! ! A8 A(3,5,46) 109.6248 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.1111 estimate D2E/DX2 ! ! A10 A(6,5,46) 108.4998 estimate D2E/DX2 ! ! A11 A(7,5,46) 111.1526 estimate D2E/DX2 ! ! A12 A(5,7,8) 109.1898 estimate D2E/DX2 ! ! A13 A(5,7,9) 106.645 estimate D2E/DX2 ! ! A14 A(5,7,10) 117.067 estimate D2E/DX2 ! ! A15 A(8,7,9) 106.716 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.6185 estimate D2E/DX2 ! ! A17 A(9,7,10) 107.0759 estimate D2E/DX2 ! ! A18 A(2,10,7) 112.9366 estimate D2E/DX2 ! ! A19 A(2,10,11) 108.7737 estimate D2E/DX2 ! ! A20 A(2,10,42) 107.2507 estimate D2E/DX2 ! ! A21 A(7,10,11) 108.0086 estimate D2E/DX2 ! ! A22 A(7,10,42) 111.0889 estimate D2E/DX2 ! ! A23 A(11,10,42) 108.6927 estimate D2E/DX2 ! ! A24 A(1,12,13) 130.3061 estimate D2E/DX2 ! ! A25 A(12,13,15) 166.0079 estimate D2E/DX2 ! ! A26 A(13,15,17) 118.8259 estimate D2E/DX2 ! ! A27 A(13,15,39) 117.4726 estimate D2E/DX2 ! ! A28 A(17,15,39) 123.3819 estimate D2E/DX2 ! ! A29 A(17,16,30) 121.812 estimate D2E/DX2 ! ! A30 A(17,16,33) 121.4693 estimate D2E/DX2 ! ! A31 A(30,16,33) 116.6893 estimate D2E/DX2 ! ! A32 A(15,17,16) 121.6531 estimate D2E/DX2 ! ! A33 A(15,17,18) 117.6003 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.7239 estimate D2E/DX2 ! ! A35 A(17,18,19) 109.043 estimate D2E/DX2 ! ! A36 A(17,18,20) 107.9006 estimate D2E/DX2 ! ! A37 A(17,18,21) 112.6266 estimate D2E/DX2 ! ! A38 A(19,18,20) 106.5893 estimate D2E/DX2 ! ! A39 A(19,18,21) 110.0902 estimate D2E/DX2 ! ! A40 A(20,18,21) 110.384 estimate D2E/DX2 ! ! A41 A(18,21,22) 107.353 estimate D2E/DX2 ! ! A42 A(18,21,23) 109.2622 estimate D2E/DX2 ! ! A43 A(18,21,24) 114.3238 estimate D2E/DX2 ! ! A44 A(22,21,23) 106.5477 estimate D2E/DX2 ! ! A45 A(22,21,24) 108.6467 estimate D2E/DX2 ! ! A46 A(23,21,24) 110.3758 estimate D2E/DX2 ! ! A47 A(21,24,25) 108.8361 estimate D2E/DX2 ! ! A48 A(21,24,26) 108.5367 estimate D2E/DX2 ! ! A49 A(21,24,27) 115.0881 estimate D2E/DX2 ! ! A50 A(25,24,26) 106.4991 estimate D2E/DX2 ! ! A51 A(25,24,27) 108.9447 estimate D2E/DX2 ! ! A52 A(26,24,27) 108.5978 estimate D2E/DX2 ! ! A53 A(24,27,28) 110.7182 estimate D2E/DX2 ! ! A54 A(24,27,29) 108.7051 estimate D2E/DX2 ! ! A55 A(24,27,30) 113.7752 estimate D2E/DX2 ! ! A56 A(28,27,29) 106.8885 estimate D2E/DX2 ! ! A57 A(28,27,30) 108.7481 estimate D2E/DX2 ! ! A58 A(29,27,30) 107.7393 estimate D2E/DX2 ! ! A59 A(16,30,27) 113.4641 estimate D2E/DX2 ! ! A60 A(16,30,31) 105.9275 estimate D2E/DX2 ! ! A61 A(16,30,32) 109.3118 estimate D2E/DX2 ! ! A62 A(27,30,31) 110.2857 estimate D2E/DX2 ! ! A63 A(27,30,32) 110.9551 estimate D2E/DX2 ! ! A64 A(31,30,32) 106.5558 estimate D2E/DX2 ! ! A65 A(16,33,34) 107.3416 estimate D2E/DX2 ! ! A66 A(16,33,35) 108.6579 estimate D2E/DX2 ! ! A67 A(16,33,36) 111.1849 estimate D2E/DX2 ! ! A68 A(34,33,35) 108.0499 estimate D2E/DX2 ! ! A69 A(34,33,36) 110.258 estimate D2E/DX2 ! ! A70 A(35,33,36) 111.2128 estimate D2E/DX2 ! ! A71 A(33,36,37) 109.4053 estimate D2E/DX2 ! ! A72 A(33,36,38) 109.8037 estimate D2E/DX2 ! ! A73 A(33,36,39) 109.4302 estimate D2E/DX2 ! ! A74 A(37,36,38) 108.0913 estimate D2E/DX2 ! ! A75 A(37,36,39) 110.4669 estimate D2E/DX2 ! ! A76 A(38,36,39) 109.6254 estimate D2E/DX2 ! ! A77 A(15,39,36) 108.8432 estimate D2E/DX2 ! ! A78 A(15,39,40) 107.6211 estimate D2E/DX2 ! ! A79 A(15,39,41) 109.4082 estimate D2E/DX2 ! ! A80 A(36,39,40) 111.7837 estimate D2E/DX2 ! ! A81 A(36,39,41) 110.9706 estimate D2E/DX2 ! ! A82 A(40,39,41) 108.1354 estimate D2E/DX2 ! ! A83 A(10,42,43) 110.8115 estimate D2E/DX2 ! ! A84 A(10,42,44) 110.4057 estimate D2E/DX2 ! ! A85 A(10,42,45) 110.3574 estimate D2E/DX2 ! ! A86 A(43,42,44) 108.401 estimate D2E/DX2 ! ! A87 A(43,42,45) 108.3797 estimate D2E/DX2 ! ! A88 A(44,42,45) 108.411 estimate D2E/DX2 ! ! D1 D(4,1,3,5) 171.8766 estimate D2E/DX2 ! ! D2 D(12,1,3,5) -8.684 estimate D2E/DX2 ! ! D3 D(3,1,12,13) -179.8622 estimate D2E/DX2 ! ! D4 D(4,1,12,13) -0.5031 estimate D2E/DX2 ! ! D5 D(14,2,10,7) -63.4645 estimate D2E/DX2 ! ! D6 D(14,2,10,11) 56.4301 estimate D2E/DX2 ! ! D7 D(14,2,10,42) 173.817 estimate D2E/DX2 ! ! D8 D(1,3,5,6) -144.1235 estimate D2E/DX2 ! ! D9 D(1,3,5,7) 97.1524 estimate D2E/DX2 ! ! D10 D(1,3,5,46) -28.3721 estimate D2E/DX2 ! ! D11 D(3,5,7,8) 35.5251 estimate D2E/DX2 ! ! D12 D(3,5,7,9) 150.4811 estimate D2E/DX2 ! ! D13 D(3,5,7,10) -89.7205 estimate D2E/DX2 ! ! D14 D(6,5,7,8) -80.145 estimate D2E/DX2 ! ! D15 D(6,5,7,9) 34.811 estimate D2E/DX2 ! ! D16 D(6,5,7,10) 154.6094 estimate D2E/DX2 ! ! D17 D(46,5,7,8) 160.2422 estimate D2E/DX2 ! ! D18 D(46,5,7,9) -84.8018 estimate D2E/DX2 ! ! D19 D(46,5,7,10) 34.9966 estimate D2E/DX2 ! ! D20 D(5,7,10,2) 66.8079 estimate D2E/DX2 ! ! D21 D(5,7,10,11) -53.5254 estimate D2E/DX2 ! ! D22 D(5,7,10,42) -172.6401 estimate D2E/DX2 ! ! D23 D(8,7,10,2) -58.2232 estimate D2E/DX2 ! ! D24 D(8,7,10,11) -178.5564 estimate D2E/DX2 ! ! D25 D(8,7,10,42) 62.3288 estimate D2E/DX2 ! ! D26 D(9,7,10,2) -173.6228 estimate D2E/DX2 ! ! D27 D(9,7,10,11) 66.0439 estimate D2E/DX2 ! ! D28 D(9,7,10,42) -53.0708 estimate D2E/DX2 ! ! D29 D(2,10,42,43) -175.988 estimate D2E/DX2 ! ! D30 D(2,10,42,44) -55.8749 estimate D2E/DX2 ! ! D31 D(2,10,42,45) 63.9573 estimate D2E/DX2 ! ! D32 D(7,10,42,43) 60.1557 estimate D2E/DX2 ! ! D33 D(7,10,42,44) -179.7312 estimate D2E/DX2 ! ! D34 D(7,10,42,45) -59.899 estimate D2E/DX2 ! ! D35 D(11,10,42,43) -58.5481 estimate D2E/DX2 ! ! D36 D(11,10,42,44) 61.5649 estimate D2E/DX2 ! ! D37 D(11,10,42,45) -178.6028 estimate D2E/DX2 ! ! D38 D(1,12,13,15) 26.8026 estimate D2E/DX2 ! ! D39 D(12,13,15,17) -96.7885 estimate D2E/DX2 ! ! D40 D(12,13,15,39) 89.4811 estimate D2E/DX2 ! ! D41 D(13,15,17,16) -174.0231 estimate D2E/DX2 ! ! D42 D(13,15,17,18) 4.2541 estimate D2E/DX2 ! ! D43 D(39,15,17,16) -0.6865 estimate D2E/DX2 ! ! D44 D(39,15,17,18) 177.5908 estimate D2E/DX2 ! ! D45 D(13,15,39,36) 144.0512 estimate D2E/DX2 ! ! D46 D(13,15,39,40) 22.7311 estimate D2E/DX2 ! ! D47 D(13,15,39,41) -94.5378 estimate D2E/DX2 ! ! D48 D(17,15,39,36) -29.3695 estimate D2E/DX2 ! ! D49 D(17,15,39,40) -150.6896 estimate D2E/DX2 ! ! D50 D(17,15,39,41) 92.0415 estimate D2E/DX2 ! ! D51 D(30,16,17,15) -176.99 estimate D2E/DX2 ! ! D52 D(30,16,17,18) 4.786 estimate D2E/DX2 ! ! D53 D(33,16,17,15) 5.0489 estimate D2E/DX2 ! ! D54 D(33,16,17,18) -173.1751 estimate D2E/DX2 ! ! D55 D(17,16,30,27) -71.3192 estimate D2E/DX2 ! ! D56 D(17,16,30,31) 167.5552 estimate D2E/DX2 ! ! D57 D(17,16,30,32) 53.099 estimate D2E/DX2 ! ! D58 D(33,16,30,27) 106.7345 estimate D2E/DX2 ! ! D59 D(33,16,30,31) -14.3912 estimate D2E/DX2 ! ! D60 D(33,16,30,32) -128.8473 estimate D2E/DX2 ! ! D61 D(17,16,33,34) 142.3257 estimate D2E/DX2 ! ! D62 D(17,16,33,35) -101.056 estimate D2E/DX2 ! ! D63 D(17,16,33,36) 21.6585 estimate D2E/DX2 ! ! D64 D(30,16,33,34) -35.7351 estimate D2E/DX2 ! ! D65 D(30,16,33,35) 80.8832 estimate D2E/DX2 ! ! D66 D(30,16,33,36) -156.4024 estimate D2E/DX2 ! ! D67 D(15,17,18,19) 123.343 estimate D2E/DX2 ! ! D68 D(15,17,18,20) 7.9456 estimate D2E/DX2 ! ! D69 D(15,17,18,21) -114.1396 estimate D2E/DX2 ! ! D70 D(16,17,18,19) -58.3629 estimate D2E/DX2 ! ! D71 D(16,17,18,20) -173.7603 estimate D2E/DX2 ! ! D72 D(16,17,18,21) 64.1545 estimate D2E/DX2 ! ! D73 D(17,18,21,22) 158.5679 estimate D2E/DX2 ! ! D74 D(17,18,21,23) 43.3991 estimate D2E/DX2 ! ! D75 D(17,18,21,24) -80.8444 estimate D2E/DX2 ! ! D76 D(19,18,21,22) -79.5053 estimate D2E/DX2 ! ! D77 D(19,18,21,23) 165.3259 estimate D2E/DX2 ! ! D78 D(19,18,21,24) 41.0824 estimate D2E/DX2 ! ! D79 D(20,18,21,22) 37.8962 estimate D2E/DX2 ! ! D80 D(20,18,21,23) -77.2725 estimate D2E/DX2 ! ! D81 D(20,18,21,24) 158.4839 estimate D2E/DX2 ! ! D82 D(18,21,24,25) -176.7849 estimate D2E/DX2 ! ! D83 D(18,21,24,26) -61.2618 estimate D2E/DX2 ! ! D84 D(18,21,24,27) 60.6355 estimate D2E/DX2 ! ! D85 D(22,21,24,25) -56.9187 estimate D2E/DX2 ! ! D86 D(22,21,24,26) 58.6044 estimate D2E/DX2 ! ! D87 D(22,21,24,27) -179.4983 estimate D2E/DX2 ! ! D88 D(23,21,24,25) 59.5679 estimate D2E/DX2 ! ! D89 D(23,21,24,26) 175.091 estimate D2E/DX2 ! ! D90 D(23,21,24,27) -63.0117 estimate D2E/DX2 ! ! D91 D(21,24,27,28) 64.6828 estimate D2E/DX2 ! ! D92 D(21,24,27,29) -178.1893 estimate D2E/DX2 ! ! D93 D(21,24,27,30) -58.1453 estimate D2E/DX2 ! ! D94 D(25,24,27,28) -57.8385 estimate D2E/DX2 ! ! D95 D(25,24,27,29) 59.2893 estimate D2E/DX2 ! ! D96 D(25,24,27,30) 179.3333 estimate D2E/DX2 ! ! D97 D(26,24,27,28) -173.4528 estimate D2E/DX2 ! ! D98 D(26,24,27,29) -56.3249 estimate D2E/DX2 ! ! D99 D(26,24,27,30) 63.7191 estimate D2E/DX2 ! ! D100 D(24,27,30,16) 79.5298 estimate D2E/DX2 ! ! D101 D(24,27,30,31) -161.825 estimate D2E/DX2 ! ! D102 D(24,27,30,32) -43.9942 estimate D2E/DX2 ! ! D103 D(28,27,30,16) -44.3716 estimate D2E/DX2 ! ! D104 D(28,27,30,31) 74.2736 estimate D2E/DX2 ! ! D105 D(28,27,30,32) -167.8956 estimate D2E/DX2 ! ! D106 D(29,27,30,16) -159.8824 estimate D2E/DX2 ! ! D107 D(29,27,30,31) -41.2372 estimate D2E/DX2 ! ! D108 D(29,27,30,32) 76.5936 estimate D2E/DX2 ! ! D109 D(16,33,36,37) -171.1558 estimate D2E/DX2 ! ! D110 D(16,33,36,38) 70.3691 estimate D2E/DX2 ! ! D111 D(16,33,36,39) -49.9996 estimate D2E/DX2 ! ! D112 D(34,33,36,37) 69.9107 estimate D2E/DX2 ! ! D113 D(34,33,36,38) -48.5644 estimate D2E/DX2 ! ! D114 D(34,33,36,39) -168.9331 estimate D2E/DX2 ! ! D115 D(35,33,36,37) -49.9261 estimate D2E/DX2 ! ! D116 D(35,33,36,38) -168.4012 estimate D2E/DX2 ! ! D117 D(35,33,36,39) 71.2301 estimate D2E/DX2 ! ! D118 D(33,36,39,15) 52.8786 estimate D2E/DX2 ! ! D119 D(33,36,39,40) 171.6193 estimate D2E/DX2 ! ! D120 D(33,36,39,41) -67.5736 estimate D2E/DX2 ! ! D121 D(37,36,39,15) 173.3898 estimate D2E/DX2 ! ! D122 D(37,36,39,40) -67.8695 estimate D2E/DX2 ! ! D123 D(37,36,39,41) 52.9376 estimate D2E/DX2 ! ! D124 D(38,36,39,15) -67.5989 estimate D2E/DX2 ! ! D125 D(38,36,39,40) 51.1418 estimate D2E/DX2 ! ! D126 D(38,36,39,41) 171.9489 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 272 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761733 -1.046640 -1.448599 2 8 0 -3.345474 1.131153 0.341505 3 8 0 -2.967664 -1.700155 -1.396927 4 8 0 -1.236566 -1.001576 -2.570870 5 6 0 -3.591231 -1.972212 -0.134932 6 1 0 -4.064266 -2.946538 -0.282483 7 6 0 -4.658437 -0.953582 0.272059 8 1 0 -5.193543 -0.613580 -0.624663 9 1 0 -5.388569 -1.492877 0.890100 10 6 0 -4.190829 0.260216 1.083690 11 1 0 -3.635750 -0.110082 1.961725 12 8 0 -1.318716 -0.553739 -0.365695 13 1 0 -0.081316 0.193788 -0.096998 14 1 0 -2.536738 0.624746 0.116506 15 7 0 0.768659 0.784608 -0.150860 16 7 0 3.072994 0.889946 -0.312395 17 6 0 1.936182 0.202972 -0.350249 18 6 0 1.943542 -1.280386 -0.584598 19 1 0 2.434158 -1.488820 -1.543159 20 1 0 0.905173 -1.609856 -0.686964 21 6 0 2.643486 -2.055947 0.547868 22 1 0 2.279913 -3.088166 0.510022 23 1 0 2.325992 -1.647976 1.516141 24 6 0 4.171068 -2.071246 0.451040 25 1 0 4.570835 -2.690864 1.261857 26 1 0 4.456668 -2.564497 -0.488592 27 6 0 4.838313 -0.694979 0.502222 28 1 0 4.671413 -0.218489 1.476960 29 1 0 5.920902 -0.824981 0.392609 30 6 0 4.369669 0.258876 -0.597993 31 1 0 5.081455 1.077692 -0.717435 32 1 0 4.318124 -0.253186 -1.564416 33 6 0 3.098565 2.312158 0.061466 34 1 0 4.001107 2.476720 0.654954 35 1 0 3.178174 2.913347 -0.851541 36 6 0 1.864023 2.691632 0.864261 37 1 0 1.832737 3.776203 0.991006 38 1 0 1.912750 2.234307 1.858279 39 6 0 0.619515 2.205001 0.138654 40 1 0 -0.278031 2.325550 0.748252 41 1 0 0.471858 2.754018 -0.798128 42 6 0 -5.374839 1.084509 1.567338 43 1 0 -6.030266 0.485360 2.207741 44 1 0 -5.028398 1.950116 2.140979 45 1 0 -5.961496 1.446507 0.714424 46 1 0 -2.825125 -2.072034 0.639465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.233495 0.000000 3 O 1.372597 3.343829 0.000000 4 O 1.239888 4.180665 2.205188 0.000000 5 C 2.435050 3.149328 1.433695 3.524255 0.000000 6 H 3.204856 4.187312 1.999498 4.124983 1.093089 7 C 3.370492 2.464713 2.490301 4.449017 1.530418 8 H 3.555803 2.718995 2.594528 4.426730 2.157110 9 H 4.338500 3.370568 3.336801 5.427598 2.123883 10 C 3.744445 1.422672 3.390081 4.865758 2.613100 11 H 4.002423 2.061562 3.775609 5.205311 2.804547 12 O 1.269605 2.728872 2.257596 2.251689 2.688799 13 H 2.487828 3.424276 3.688881 2.980527 4.124621 14 H 2.417378 0.980371 2.807373 3.399612 2.814138 15 N 3.382378 4.157957 4.656914 3.614945 5.158387 16 N 5.330657 6.456198 6.661410 5.220237 7.255022 17 C 4.054932 5.407026 5.363314 4.055666 5.943911 18 C 3.811849 5.886160 4.995601 3.759800 5.595939 19 H 4.220185 6.619695 5.407932 3.842891 6.206616 20 H 2.830139 5.161286 3.938409 2.916531 4.544633 21 C 4.940702 6.787329 5.949271 5.088519 6.272553 22 H 4.933450 7.033920 5.753268 5.119704 6.010960 23 H 5.085350 6.424084 6.042474 5.460157 6.151804 24 C 6.313206 8.171032 7.383372 6.286385 7.785015 25 H 7.081770 8.838711 8.054788 7.160265 8.311847 26 H 6.472558 8.672964 7.529466 6.260312 8.077410 27 C 6.891297 8.386594 8.096322 6.814840 8.549532 28 H 7.115483 8.208609 8.295183 7.204330 8.599129 29 H 7.903294 9.470734 9.109060 7.748725 9.595578 30 C 6.326293 7.820931 7.636266 6.075430 8.280586 31 H 7.202542 8.493371 8.542041 6.904778 9.211770 32 H 6.132507 8.017460 7.429972 5.694525 8.219268 33 C 6.097894 6.557350 7.417864 6.058332 7.946557 34 H 7.074555 7.475363 8.379754 7.066661 8.835186 35 H 6.359297 6.867136 7.704101 6.145945 8.378966 36 C 5.698254 5.463262 6.909846 5.920605 7.246353 37 H 6.490894 5.850813 7.663980 6.703339 7.983198 38 H 5.933117 5.582694 7.063626 6.325069 7.208433 39 C 4.331614 4.112838 5.520518 4.590065 5.937537 40 H 4.289428 3.316811 5.295491 4.796367 5.498006 41 H 4.456124 4.301683 5.659376 4.490637 6.267837 42 C 5.166450 2.371321 4.726067 6.213036 3.927152 43 H 5.825480 3.332865 5.210532 6.930055 4.180511 44 H 5.704097 2.596351 5.485243 6.729933 4.757088 45 H 5.341579 2.661219 4.829319 6.253898 4.245846 46 H 2.557782 3.258827 2.074971 3.738402 1.093880 6 7 8 9 10 6 H 0.000000 7 C 2.152308 0.000000 8 H 2.614392 1.098204 0.000000 9 H 2.289510 1.098138 1.762301 0.000000 10 C 3.487939 1.533201 2.165046 2.131993 0.000000 11 H 3.642194 2.147638 3.060986 2.476465 1.102805 12 O 3.642864 3.423498 3.883933 4.361503 3.318475 13 H 5.075426 4.733148 5.202417 5.655629 4.276276 14 H 3.904690 2.648947 3.023475 3.635343 1.950473 15 N 6.107040 5.714327 6.142253 6.646954 5.137667 16 N 8.103085 7.969642 8.407957 8.872536 7.423526 17 C 6.777122 6.724126 7.181577 7.620128 6.292831 18 C 6.241882 6.665342 7.168279 7.481961 6.541188 19 H 6.778183 7.340735 7.732497 8.192425 7.338250 20 H 5.161943 5.683676 6.179869 6.489376 5.709783 21 C 6.817373 7.389814 8.054457 8.059037 7.235992 22 H 6.395055 7.263179 7.953844 7.841876 7.308301 23 H 6.764371 7.128265 7.886471 7.741475 6.804202 24 C 8.314140 8.901761 9.538232 9.587176 8.703866 25 H 8.775838 9.443373 10.159584 10.038083 9.247020 26 H 8.531984 9.287560 9.846378 9.998892 9.232025 27 C 9.216355 9.503057 10.095278 10.265291 9.098127 28 H 9.319334 9.436007 10.094071 10.157347 8.883871 29 H 10.230364 10.580807 11.162904 11.340093 10.193250 30 C 9.028039 9.150614 9.602964 10.025281 8.724115 31 H 10.001391 9.998533 10.413674 10.900156 9.480906 32 H 8.897301 9.189224 9.564770 10.088675 8.926272 33 C 8.892600 8.419054 8.819851 9.337900 7.641379 34 H 9.764260 9.322085 9.784118 10.197010 8.497325 35 H 9.333543 8.810680 9.087152 9.789648 8.067616 36 C 8.261271 7.495383 7.934139 8.373224 6.528489 37 H 9.032811 8.063689 8.440924 8.939835 6.975250 38 H 8.194434 7.473903 8.048284 8.254607 6.461479 39 C 6.975208 6.152334 6.505283 7.094790 5.273964 40 H 6.572131 5.492487 5.889452 6.381074 4.437129 41 H 7.303332 6.419620 6.592995 7.431745 5.612570 42 C 4.624800 2.518887 2.778712 2.664913 1.521595 43 H 4.673788 2.774767 3.151236 2.461986 2.167420 44 H 5.547967 3.472923 3.774730 3.680846 2.162208 45 H 4.887959 2.766600 2.574269 2.999847 2.163077 46 H 1.774885 2.178750 3.055243 2.639978 2.738955 11 12 13 14 15 11 H 0.000000 12 O 3.313965 0.000000 13 H 4.118820 1.470427 0.000000 14 H 2.269942 1.762079 2.502080 0.000000 15 N 4.966115 2.488868 1.036546 3.320043 0.000000 16 N 7.153944 4.623222 3.237391 5.632351 2.312390 17 C 6.040666 3.341738 2.033352 4.516942 1.319533 18 C 6.243546 3.349367 2.551665 4.918738 2.415094 19 H 7.143452 4.042878 3.354126 5.650792 3.143383 20 H 5.466704 2.482796 2.138774 4.181597 2.457540 21 C 6.724149 4.334774 3.591894 5.848667 3.474471 22 H 6.780228 4.487798 4.088410 6.094316 4.209398 23 H 6.173008 4.245298 3.433576 5.547106 3.334913 24 C 8.189917 5.753921 4.849071 7.237053 4.482697 25 H 8.631239 6.473256 5.640054 7.926076 5.341462 26 H 8.804285 6.116642 5.324921 7.710067 4.993193 27 C 8.618700 6.219504 5.035049 7.502121 4.379244 28 H 8.322001 6.276099 5.023520 7.383720 4.345974 29 H 9.710963 7.284275 6.107719 8.585430 5.425103 30 C 8.412789 5.750829 4.479565 6.952900 3.666551 31 H 9.196650 6.614188 5.274508 7.677075 4.359715 32 H 8.701624 5.770722 4.659203 7.112341 3.959022 33 C 7.404676 5.282822 3.824166 5.882774 2.794093 34 H 8.168279 6.206926 4.737445 6.816388 3.736482 35 H 7.967757 5.699014 4.311567 6.231775 3.290630 36 C 6.269093 4.709040 3.308714 4.919131 2.422196 37 H 6.778632 5.524554 4.204884 5.457906 3.374279 38 H 6.024343 4.812654 3.458775 5.042063 2.728958 39 C 5.175952 3.409070 2.142819 3.529820 1.457250 40 H 4.321932 3.257946 2.301641 2.897170 2.068445 41 H 5.717718 3.786082 2.711524 3.797631 2.094188 42 C 2.146396 4.782531 5.620033 3.220421 6.386290 43 H 2.479674 5.468181 6.386457 4.073994 7.202633 44 H 2.493194 5.129761 5.706737 3.473250 6.341672 45 H 3.063955 5.169434 6.066649 3.572362 6.817757 46 H 2.500948 2.363225 3.633843 2.762115 4.658358 16 17 18 19 20 16 N 0.000000 17 C 1.328799 0.000000 18 C 2.461726 1.501774 0.000000 19 H 2.753438 2.129125 1.096808 0.000000 20 H 3.329979 2.112511 1.094184 1.756563 0.000000 21 C 3.098841 2.531720 1.540745 2.176659 2.178426 22 H 4.138928 3.419036 2.139955 2.607154 2.346931 23 H 3.215992 2.657324 2.166678 3.065346 2.621803 24 C 3.249193 3.287681 2.580674 2.707934 3.489127 25 H 4.188556 4.232561 3.507351 3.725374 4.289937 26 H 3.725423 3.745781 2.823820 2.521852 3.682907 27 C 2.508374 3.155216 3.146995 3.254801 4.209603 28 H 2.642984 3.316295 3.580353 3.967388 4.561034 29 H 3.398321 4.181689 4.120888 4.042928 5.190284 30 C 1.470096 2.446704 2.873256 2.773803 3.937360 31 H 2.057479 3.285225 3.927426 3.778490 4.966405 32 H 2.103487 2.712182 2.766554 2.253125 3.776071 33 C 1.470752 2.443217 3.828557 4.178958 4.555580 34 H 2.077260 3.231761 4.459362 4.797138 5.299590 35 H 2.096638 3.023238 4.379837 4.517850 5.064878 36 C 2.468239 2.770139 4.228764 4.857664 4.672097 37 H 3.401113 3.818068 5.297537 5.874025 5.717131 38 H 2.804514 3.000744 4.280381 5.069844 4.719223 39 C 2.819995 2.445559 3.797903 4.445867 3.913615 40 H 3.796749 3.258033 4.440118 5.211137 4.352842 41 H 3.236759 2.975345 4.299752 4.733642 4.386743 42 C 8.656623 7.609551 7.986379 8.790770 7.195833 43 H 9.454317 8.371818 8.631143 9.466420 7.801894 44 H 8.530859 7.600270 8.153089 9.004937 7.475154 45 H 9.109672 8.065558 8.462448 9.176047 7.645677 46 H 6.668371 5.368913 4.986504 5.723988 3.985993 21 22 23 24 25 21 C 0.000000 22 H 1.095031 0.000000 23 H 1.097632 1.757426 0.000000 24 C 1.530724 2.148039 2.172073 0.000000 25 H 2.151180 2.443651 2.488292 1.095976 0.000000 26 H 2.149535 2.451473 3.065737 1.098987 1.758714 27 C 2.582941 3.503258 2.871932 1.530342 2.152242 28 H 2.889974 3.858664 2.746993 2.176135 2.483752 29 H 3.504403 4.288659 3.855259 2.149072 2.461665 30 C 3.106624 4.098471 3.504606 2.563080 3.492918 31 H 4.167059 5.168139 4.473333 3.479935 4.287230 32 H 3.242854 4.061368 3.924775 2.718277 3.740850 33 C 4.418600 5.480410 4.289010 4.529488 5.351518 34 H 4.732829 5.826789 4.534399 4.555707 5.234200 35 H 5.190195 6.219235 5.209395 5.246782 6.149239 36 C 4.821532 5.805559 4.412546 5.308316 6.037895 37 H 5.904884 6.895714 5.471817 6.320761 7.028051 38 H 4.545045 5.502847 3.919177 5.061433 5.628361 39 C 4.734933 5.559897 4.433392 5.567531 6.390932 40 H 5.270003 5.992341 4.812432 6.262159 6.995692 41 H 5.446415 6.253913 5.307655 6.207072 7.119824 42 C 8.671523 8.782047 8.171406 10.115791 10.642517 43 H 9.189526 9.203880 8.651964 10.662525 11.107044 44 H 8.800247 9.025282 8.211196 10.181229 10.698450 45 H 9.291966 9.408818 8.882625 10.729064 11.329056 46 H 5.469402 5.206793 5.242365 6.998730 7.447855 26 27 28 29 30 26 H 0.000000 27 C 2.149991 0.000000 28 H 3.068104 1.097731 0.000000 29 H 2.438527 1.095862 1.762065 0.000000 30 C 2.826831 1.529686 2.150432 2.135969 0.000000 31 H 3.702468 2.165420 2.581393 2.357336 1.091497 32 H 2.553184 2.176412 3.062023 2.593414 1.094915 33 C 5.092030 3.501980 3.298734 4.232834 2.503310 34 H 5.189326 3.283887 2.896404 3.828272 2.573819 35 H 5.636759 4.196278 4.178526 4.800579 2.920644 36 C 6.014891 4.521792 4.089700 5.389554 3.786126 37 H 7.019879 5.409609 4.924611 6.184017 4.618715 38 H 5.916743 4.356435 3.711042 5.250973 3.996505 39 C 6.153478 5.132282 4.907366 6.111464 4.288788 40 H 6.918072 5.946520 5.612499 6.962693 5.261619 41 H 6.652904 5.714230 5.625663 6.627154 4.632356 42 C 10.686468 10.421589 10.130801 11.516071 10.016274 43 H 11.249338 11.064718 10.749668 12.159034 10.774139 44 H 10.828797 10.345726 9.961431 11.430010 9.934079 45 H 11.228247 11.012124 10.789459 12.101843 10.481693 46 H 7.385089 7.787387 7.767568 8.837933 7.663518 31 32 33 34 35 31 H 0.000000 32 H 1.752509 0.000000 33 C 2.462203 3.272890 0.000000 34 H 2.237830 3.532491 1.092653 0.000000 35 H 2.647658 3.440147 1.096060 1.771268 0.000000 36 C 3.931721 4.537955 1.520715 2.158037 2.172585 37 H 4.555755 5.379898 2.147043 2.550179 2.439201 38 H 4.244143 4.867061 2.154241 2.422393 3.066842 39 C 4.681092 4.756347 2.482565 3.431554 2.833545 40 H 5.694689 5.755254 3.445759 4.282824 3.853595 41 H 4.905605 4.942088 2.798880 3.826740 2.711528 42 C 10.703004 10.273793 8.693293 9.522555 9.074670 43 H 11.505557 11.039193 9.554017 10.344327 10.002484 44 H 10.542333 10.292811 8.396605 9.166108 8.788106 45 H 11.141500 10.665489 9.124715 10.015904 9.388154 46 H 8.618350 7.693589 7.392248 8.202978 7.944603 36 37 38 39 40 36 C 0.000000 37 H 1.092400 0.000000 38 H 1.095259 1.770878 0.000000 39 C 1.520564 2.160344 2.151842 0.000000 40 H 2.176205 2.572677 2.457642 1.091664 0.000000 41 H 2.169229 2.469383 3.066393 1.095802 1.771217 42 C 7.448374 7.715343 7.383470 6.263299 5.309287 43 H 8.306164 8.610279 8.140788 7.173414 6.213261 44 H 7.048782 7.192510 6.952713 5.997766 4.964537 45 H 7.925373 8.139659 7.995798 6.649551 5.751142 46 H 6.688136 7.484727 6.517480 5.514471 5.083136 41 42 43 44 45 41 H 0.000000 42 C 6.524304 0.000000 43 H 7.513965 1.094843 0.000000 44 H 6.287879 1.094697 1.775868 0.000000 45 H 6.736872 1.096663 1.777224 1.777457 0.000000 46 H 6.018933 4.162422 4.390067 4.825624 4.714082 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764695 -1.295035 1.069700 2 8 0 3.292955 1.377849 0.081976 3 8 0 2.996995 -1.861230 0.857842 4 8 0 1.216446 -1.613941 2.135085 5 6 0 3.655491 -1.712104 -0.406922 6 1 0 4.164827 -2.668620 -0.550093 7 6 0 4.688063 -0.583312 -0.449374 8 1 0 5.191387 -0.517691 0.524489 9 1 0 5.451393 -0.882578 -1.179905 10 6 0 4.187294 0.805036 -0.864616 11 1 0 3.664888 0.704208 -1.830590 12 8 0 1.323090 -0.508270 0.176458 13 1 0 0.061747 0.244670 0.111283 14 1 0 2.501280 0.800600 0.116037 15 7 0 -0.812450 0.762227 0.317054 16 7 0 -3.121864 0.737296 0.431670 17 6 0 -1.958989 0.109527 0.292616 18 6 0 -1.910532 -1.373544 0.061366 19 1 0 -2.410773 -1.882168 0.894462 20 1 0 -0.861800 -1.684310 0.090068 21 6 0 -2.556227 -1.786469 -1.275222 22 1 0 -2.151757 -2.767956 -1.543886 23 1 0 -2.236863 -1.090750 -2.061846 24 6 0 -4.083513 -1.880817 -1.235055 25 1 0 -4.441924 -2.234330 -2.208572 26 1 0 -4.366989 -2.647810 -0.500797 27 6 0 -4.805086 -0.577950 -0.883179 28 1 0 -4.638826 0.179988 -1.659644 29 1 0 -5.883412 -0.770737 -0.852180 30 6 0 -4.397085 0.006877 0.470133 31 1 0 -5.143783 0.725685 0.812363 32 1 0 -4.343514 -0.775183 1.234561 33 6 0 -3.198022 2.203962 0.510440 34 1 0 -4.094824 2.513111 -0.031837 35 1 0 -3.319733 2.492860 1.560712 36 6 0 -1.964595 2.851829 -0.099068 37 1 0 -1.975012 3.923346 0.113253 38 1 0 -1.975371 2.720431 -1.186363 39 6 0 -0.715635 2.206993 0.480932 40 1 0 0.187925 2.538226 -0.034427 41 1 0 -0.608649 2.446418 1.544892 42 6 0 5.345946 1.776350 -1.035873 43 1 0 6.037516 1.424571 -1.808313 44 1 0 4.975770 2.764425 -1.327486 45 1 0 5.900724 1.878031 -0.095366 46 1 0 2.909256 -1.594407 -1.198031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5622572 0.1580433 0.1383617 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1696.0882401262 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1696.0506799884 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Error on total polarization charges = 0.01743 SCF Done: E(RwB97XD) = -959.365716400 A.U. after 14 cycles Convg = 0.6975D-08 -V/T = 2.0092 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30064 -19.26177 -19.24819 -19.23284 -14.51744 Alpha occ. eigenvalues -- -14.48682 -10.44729 -10.41850 -10.35050 -10.34729 Alpha occ. eigenvalues -- -10.34619 -10.34522 -10.34403 -10.32062 -10.31399 Alpha occ. eigenvalues -- -10.30829 -10.30466 -10.30052 -10.29356 -10.28377 Alpha occ. eigenvalues -- -1.20532 -1.12607 -1.11404 -1.10521 -1.07285 Alpha occ. eigenvalues -- -1.03645 -0.93761 -0.90458 -0.88494 -0.87853 Alpha occ. eigenvalues -- -0.82973 -0.81103 -0.80144 -0.78181 -0.74738 Alpha occ. eigenvalues -- -0.71070 -0.68803 -0.67647 -0.67351 -0.63984 Alpha occ. eigenvalues -- -0.62572 -0.61949 -0.61133 -0.59654 -0.57583 Alpha occ. eigenvalues -- -0.56719 -0.56197 -0.55614 -0.54998 -0.54813 Alpha occ. eigenvalues -- -0.53600 -0.52806 -0.52209 -0.51814 -0.51591 Alpha occ. eigenvalues -- -0.50469 -0.49357 -0.48574 -0.47679 -0.47453 Alpha occ. eigenvalues -- -0.46589 -0.46122 -0.45210 -0.44810 -0.44489 Alpha occ. eigenvalues -- -0.43356 -0.43239 -0.42325 -0.41777 -0.41227 Alpha occ. eigenvalues -- -0.40466 -0.40044 -0.37914 -0.37282 -0.35653 Alpha occ. eigenvalues -- -0.34644 -0.33818 -0.33323 Alpha virt. eigenvalues -- 0.05399 0.06152 0.07076 0.07406 0.07571 Alpha virt. eigenvalues -- 0.08444 0.08564 0.08846 0.09667 0.09897 Alpha virt. eigenvalues -- 0.10120 0.10473 0.11025 0.11595 0.12096 Alpha virt. eigenvalues -- 0.12550 0.12754 0.12905 0.13106 0.13538 Alpha virt. eigenvalues -- 0.13755 0.13891 0.14476 0.14850 0.15243 Alpha virt. eigenvalues -- 0.15359 0.15617 0.16232 0.16624 0.16872 Alpha virt. eigenvalues -- 0.17293 0.17954 0.18069 0.18586 0.18957 Alpha virt. eigenvalues -- 0.19411 0.19958 0.20069 0.20314 0.20726 Alpha virt. eigenvalues -- 0.21057 0.21570 0.21724 0.21779 0.22223 Alpha virt. eigenvalues -- 0.22979 0.23324 0.23750 0.23837 0.24295 Alpha virt. eigenvalues -- 0.24418 0.24626 0.24905 0.25292 0.25536 Alpha virt. eigenvalues -- 0.26132 0.26236 0.26414 0.26621 0.27316 Alpha virt. eigenvalues -- 0.27536 0.28215 0.28362 0.28588 0.28830 Alpha virt. eigenvalues -- 0.29518 0.30179 0.30313 0.30650 0.30967 Alpha virt. eigenvalues -- 0.31553 0.31688 0.32153 0.32395 0.32568 Alpha virt. eigenvalues -- 0.32910 0.33206 0.33670 0.34320 0.34431 Alpha virt. eigenvalues -- 0.34872 0.35184 0.35581 0.35875 0.36152 Alpha virt. eigenvalues -- 0.36722 0.37051 0.37343 0.37892 0.38136 Alpha virt. eigenvalues -- 0.38368 0.39323 0.39560 0.39699 0.39981 Alpha virt. eigenvalues -- 0.40847 0.41008 0.41635 0.41823 0.42663 Alpha virt. eigenvalues -- 0.42819 0.43223 0.43646 0.44057 0.44617 Alpha virt. eigenvalues -- 0.44783 0.45535 0.45840 0.46312 0.46585 Alpha virt. eigenvalues -- 0.47369 0.47685 0.48133 0.48544 0.48980 Alpha virt. eigenvalues -- 0.49817 0.50610 0.50995 0.51693 0.52327 Alpha virt. eigenvalues -- 0.53308 0.54516 0.56664 0.57166 0.59558 Alpha virt. eigenvalues -- 0.61124 0.62641 0.66779 0.69077 0.71182 Alpha virt. eigenvalues -- 0.71955 0.73705 0.74687 0.74982 0.75541 Alpha virt. eigenvalues -- 0.75603 0.77272 0.77931 0.78899 0.79421 Alpha virt. eigenvalues -- 0.80381 0.81027 0.82037 0.83751 0.84130 Alpha virt. eigenvalues -- 0.84179 0.84749 0.85544 0.86376 0.87054 Alpha virt. eigenvalues -- 0.87528 0.88065 0.88776 0.89777 0.90284 Alpha virt. eigenvalues -- 0.90926 0.92432 0.93959 0.94079 0.94734 Alpha virt. eigenvalues -- 0.96776 0.97590 0.97931 1.00900 1.02571 Alpha virt. eigenvalues -- 1.02761 1.04251 1.06097 1.06504 1.06845 Alpha virt. eigenvalues -- 1.07873 1.08075 1.08473 1.09011 1.09845 Alpha virt. eigenvalues -- 1.10238 1.11284 1.12019 1.12742 1.13612 Alpha virt. eigenvalues -- 1.15014 1.15395 1.16175 1.16570 1.18529 Alpha virt. eigenvalues -- 1.19411 1.20659 1.20835 1.21620 1.23394 Alpha virt. eigenvalues -- 1.23827 1.24098 1.24583 1.24953 1.25554 Alpha virt. eigenvalues -- 1.26390 1.26666 1.29192 1.29899 1.30306 Alpha virt. eigenvalues -- 1.30851 1.32756 1.33873 1.35106 1.36580 Alpha virt. eigenvalues -- 1.38081 1.39134 1.40000 1.41883 1.42918 Alpha virt. eigenvalues -- 1.43552 1.44096 1.45422 1.46404 1.47214 Alpha virt. eigenvalues -- 1.47668 1.47851 1.49130 1.50738 1.52447 Alpha virt. eigenvalues -- 1.53866 1.56044 1.56471 1.58405 1.59544 Alpha virt. eigenvalues -- 1.59946 1.61809 1.63633 1.64515 1.67981 Alpha virt. eigenvalues -- 1.69345 1.69898 1.70557 1.72983 1.74604 Alpha virt. eigenvalues -- 1.75379 1.76513 1.78808 1.79513 1.83181 Alpha virt. eigenvalues -- 1.83452 1.84781 1.87147 1.87445 1.88448 Alpha virt. eigenvalues -- 1.90730 1.91290 1.91761 1.92090 1.93762 Alpha virt. eigenvalues -- 1.94437 1.96094 1.96267 1.97179 1.97881 Alpha virt. eigenvalues -- 1.98436 1.99489 1.99702 1.99897 2.01414 Alpha virt. eigenvalues -- 2.02127 2.03086 2.03687 2.04750 2.05837 Alpha virt. eigenvalues -- 2.06731 2.07847 2.09635 2.10607 2.11235 Alpha virt. eigenvalues -- 2.12485 2.14342 2.14742 2.15998 2.16322 Alpha virt. eigenvalues -- 2.17592 2.18445 2.19271 2.22390 2.23834 Alpha virt. eigenvalues -- 2.26140 2.27836 2.30555 2.30648 2.33076 Alpha virt. eigenvalues -- 2.34006 2.35698 2.36641 2.37510 2.38339 Alpha virt. eigenvalues -- 2.39650 2.40877 2.42613 2.45086 2.45096 Alpha virt. eigenvalues -- 2.46582 2.47429 2.48884 2.49910 2.50545 Alpha virt. eigenvalues -- 2.51489 2.52866 2.54890 2.55948 2.59083 Alpha virt. eigenvalues -- 2.59501 2.63188 2.66631 2.67792 2.68523 Alpha virt. eigenvalues -- 2.70464 2.72477 2.74608 2.75880 2.77967 Alpha virt. eigenvalues -- 2.79626 2.81447 2.82769 2.84199 2.85960 Alpha virt. eigenvalues -- 2.86412 2.87195 2.88344 2.89256 2.90485 Alpha virt. eigenvalues -- 2.97989 2.99642 3.06513 3.11701 3.12907 Alpha virt. eigenvalues -- 3.17144 3.29681 3.31343 3.35305 4.27411 Alpha virt. eigenvalues -- 4.31399 4.31607 4.38124 4.40138 4.42327 Alpha virt. eigenvalues -- 4.45429 4.46644 4.49038 4.54028 4.60305 Alpha virt. eigenvalues -- 4.62831 4.63980 4.65857 4.70361 4.71830 Alpha virt. eigenvalues -- 4.72187 4.77080 4.80063 4.82664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.493582 -0.004191 0.256266 0.467473 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31 H 0.463010 -0.024009 -0.001440 -0.001303 0.000350 0.003085 32 H -0.024009 0.466220 0.002097 0.000083 0.000298 -0.000027 33 C -0.001440 0.002097 5.842306 0.411228 0.396976 -0.005573 34 H -0.001303 0.000083 0.411228 0.466211 -0.031060 -0.042246 35 H 0.000350 0.000298 0.396976 -0.031060 0.457139 -0.034377 36 C 0.003085 -0.000027 -0.005573 -0.042246 -0.034377 6.203173 37 H -0.000012 0.000002 -0.040647 -0.001072 -0.003012 0.363493 38 H 0.000004 -0.000002 -0.068131 -0.004157 0.003037 0.438147 39 C -0.000155 0.001175 -0.128209 0.025550 -0.004239 -0.038905 40 H 0.000000 0.000000 0.024703 -0.000117 -0.000012 -0.044567 41 H -0.000001 -0.000005 -0.003156 0.000006 0.000594 -0.052355 42 C 0.000000 0.000000 -0.000379 0.000000 0.000000 0.000707 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 44 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000007 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 46 H 0.000000 0.000000 0.000006 0.000000 0.000000 0.000043 37 38 39 40 41 42 1 C 0.000032 0.000067 0.006406 -0.000669 0.001148 -0.009873 2 O 0.000005 0.000003 0.003138 0.000627 0.000000 -0.103729 3 O 0.000000 0.000000 0.001642 0.000018 -0.000002 0.003425 4 O 0.000000 0.000001 -0.001466 0.000053 0.000023 -0.000042 5 C -0.000002 -0.000006 0.004368 0.000123 0.000005 -0.028617 6 H 0.000000 0.000000 -0.000005 0.000000 0.000000 -0.002490 7 C -0.000001 0.000019 -0.007852 -0.000380 0.000201 -0.048792 8 H 0.000000 0.000000 0.000040 0.000000 0.000000 -0.014647 9 H 0.000000 0.000000 0.000025 0.000000 0.000000 -0.004166 10 C 0.000010 0.000024 -0.002153 0.000504 -0.000229 -0.157199 11 H 0.000000 0.000000 0.000438 0.000001 0.000000 -0.030253 12 O -0.000011 -0.000077 -0.015742 0.000652 -0.000653 0.009422 13 H -0.000042 -0.000282 -0.002878 -0.001859 -0.000370 -0.000017 14 H 0.000000 0.000000 0.000324 0.000132 0.000017 0.008419 15 N 0.006139 0.006873 0.159924 -0.049823 -0.039973 0.002243 16 N 0.008293 0.013613 -0.038249 0.004340 0.008987 -0.000063 17 C 0.015418 -0.011315 -0.088704 0.007257 -0.026718 -0.003164 18 C 0.002611 -0.002663 -0.095769 -0.003793 -0.006650 0.002283 19 H 0.000000 0.000002 0.000569 0.000000 0.000027 -0.000001 20 H 0.000000 0.000001 0.000477 -0.000004 -0.000011 0.000049 21 C -0.000327 0.001413 -0.003350 0.000206 0.000148 0.000199 22 H 0.000000 0.000000 0.000089 0.000000 0.000000 -0.000001 23 H 0.000000 0.000011 0.002148 0.000002 0.000002 0.000001 24 C 0.000051 -0.000087 0.002031 0.000093 0.000075 0.000038 25 H 0.000000 0.000000 -0.000154 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 27 C 0.000132 0.001636 0.005173 -0.000334 0.000500 -0.000015 28 H 0.000002 -0.000045 0.000970 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000315 0.000000 0.000000 0.000000 30 C 0.000449 0.001127 -0.014505 0.001508 0.000627 -0.000002 31 H -0.000012 0.000004 -0.000155 0.000000 -0.000001 0.000000 32 H 0.000002 -0.000002 0.001175 0.000000 -0.000005 0.000000 33 C -0.040647 -0.068131 -0.128209 0.024703 -0.003156 -0.000379 34 H -0.001072 -0.004157 0.025550 -0.000117 0.000006 0.000000 35 H -0.003012 0.003037 -0.004239 -0.000012 0.000594 0.000000 36 C 0.363493 0.438147 -0.038905 -0.044567 -0.052355 0.000707 37 H 0.456394 -0.021518 -0.033926 -0.001208 -0.002132 0.000000 38 H -0.021518 0.454008 -0.065874 -0.003605 0.003180 -0.000003 39 C -0.033926 -0.065874 5.813066 0.389928 0.427285 -0.001367 40 H -0.001208 -0.003605 0.389928 0.458944 -0.027362 -0.000729 41 H -0.002132 0.003180 0.427285 -0.027362 0.468757 0.000042 42 C 0.000000 -0.000003 -0.001367 -0.000729 0.000042 5.918939 43 H 0.000000 0.000000 0.000010 0.000000 0.000000 0.429250 44 H 0.000000 0.000000 -0.000125 0.000000 0.000000 0.420388 45 H 0.000000 0.000000 0.000037 0.000000 0.000000 0.404656 46 H 0.000000 0.000000 -0.000049 0.000000 0.000000 0.002038 43 44 45 46 1 C 0.000165 -0.000472 0.000147 -0.004891 2 O 0.008308 -0.001752 -0.001872 -0.000707 3 O 0.000006 0.000022 -0.000110 -0.034949 4 O 0.000000 0.000000 0.000001 0.000856 5 C -0.002262 -0.002436 -0.000454 0.429062 6 H 0.000000 0.000002 -0.000001 -0.031704 7 C 0.003732 0.026885 -0.017161 -0.091700 8 H 0.000107 -0.000091 0.002521 0.003462 9 H 0.000849 0.000041 -0.000083 0.000584 10 C -0.092588 -0.088843 -0.042098 0.009267 11 H -0.002093 -0.004560 0.004195 0.003110 12 O 0.000029 -0.000055 -0.000043 -0.008108 13 H 0.000000 0.000000 0.000000 -0.000370 14 H -0.000152 -0.000034 -0.000088 -0.000534 15 N -0.000001 0.000017 -0.000004 -0.002303 16 N 0.000000 0.000000 0.000000 -0.000028 17 C -0.000003 -0.000001 -0.000008 0.000788 18 C 0.000002 0.000002 0.000001 -0.000233 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000033 21 C 0.000000 -0.000001 0.000000 0.000334 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000016 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 -0.000016 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000001 0.000000 0.000006 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000002 0.000007 -0.000005 0.000043 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 39 C 0.000010 -0.000125 0.000037 -0.000049 40 H 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 42 C 0.429250 0.420388 0.404656 0.002038 43 H 0.486443 -0.023656 -0.027276 0.000000 44 H -0.023656 0.480430 -0.026573 -0.000003 45 H -0.027276 -0.026573 0.482574 0.000002 46 H 0.000000 -0.000003 0.000002 0.497308 Mulliken atomic charges: 1 1 C 0.688223 2 O -0.748501 3 O -0.392066 4 O -0.662139 5 C -0.195174 6 H 0.215251 7 C -0.399624 8 H 0.231848 9 H 0.218482 10 C 0.104470 11 H 0.187857 12 O -0.871444 13 H 0.572448 14 H 0.582205 15 N -0.498574 16 N -0.046456 17 C 0.162213 18 C -0.485792 19 H 0.263475 20 H 0.268913 21 C -0.296215 22 H 0.233507 23 H 0.234733 24 C -0.566934 25 H 0.223826 26 H 0.225745 27 C -0.328359 28 H 0.233418 29 H 0.231021 30 C -0.260160 31 H 0.247313 32 H 0.248643 33 C -0.351089 34 H 0.251513 35 H 0.259216 36 C -0.573592 37 H 0.250878 38 H 0.254601 39 C -0.300826 40 H 0.245373 41 H 0.247993 42 C -0.796549 43 H 0.219126 44 H 0.220806 45 H 0.221642 46 H 0.228755 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.688223 2 O -0.166296 3 O -0.392066 4 O -0.662139 5 C 0.248832 7 C 0.050705 10 C 0.292327 12 O -0.871444 15 N 0.073875 16 N -0.046456 17 C 0.162213 18 C 0.046596 21 C 0.172024 24 C -0.117363 27 C 0.136080 30 C 0.235795 33 C 0.159640 36 C -0.068112 39 C 0.192540 42 C -0.134975 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8112.1391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.8354 Y= 4.6865 Z= -7.1858 Tot= 16.2793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1787 YY= -119.1685 ZZ= -133.4563 XY= -6.4394 XZ= -17.7114 YZ= 13.4017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.4225 YY= -4.5673 ZZ= -18.8551 XY= -6.4394 XZ= -17.7114 YZ= 13.4017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.7661 YYY= 32.6311 ZZZ= -29.3678 XYY= -55.9516 XXY= -5.8239 XXZ= -38.0682 XZZ= -21.5178 YZZ= 26.2922 YYZ= -19.5379 XYZ= 11.6340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7302.8784 YYYY= -1884.3658 ZZZZ= -802.3140 XXXY= -161.1669 XXXZ= -188.3406 YYYX= -90.2135 YYYZ= 57.3910 ZZZX= -40.5033 ZZZY= 60.4245 XXYY= -1648.5392 XXZZ= -1459.7157 YYZZ= -481.1272 XXYZ= 54.4524 YYXZ= -60.6614 ZZXY= 29.6569 N-N= 1.696050679988D+03 E-N=-5.626777112078D+03 KE= 9.505845923986D+02 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 6 0.000018492 -0.001620343 -0.008854799 2 8 0.000883809 -0.000089253 -0.000290259 3 8 0.001655303 0.001290359 0.000901415 4 8 -0.000809654 0.000203860 0.004021736 5 6 -0.000548000 -0.000126202 0.000587987 6 1 0.000142781 0.000096334 0.000031649 7 6 -0.000156430 -0.000071187 -0.000315123 8 1 0.000109780 0.000088446 0.000083846 9 1 0.000092404 0.000040208 -0.000085571 10 6 -0.000109060 -0.000410552 0.000532116 11 1 -0.000195889 -0.000096104 -0.000112172 12 8 -0.022538134 -0.012592172 0.005965356 13 1 0.002098324 -0.001525007 -0.011560542 14 1 -0.001732268 0.000373754 0.000292434 15 7 0.019355548 0.010132573 0.007869001 16 7 0.003512060 -0.000091448 -0.000683057 17 6 -0.006208072 0.004411982 0.001689182 18 6 0.000008670 -0.001413769 -0.000368362 19 1 -0.000293456 -0.000157577 0.000007359 20 1 0.001995070 0.001430734 0.000739994 21 6 -0.000244028 -0.000569482 0.000026765 22 1 0.000191743 -0.000013933 0.000105449 23 1 0.000045736 0.000067855 -0.000104936 24 6 -0.000309247 0.000179735 -0.000115978 25 1 0.000018877 -0.000082750 0.000009035 26 1 0.000073336 0.000012198 0.000035789 27 6 0.000195087 -0.000168935 -0.000104034 28 1 -0.000044378 -0.000060790 0.000039451 29 1 0.000093233 0.000019135 0.000072552 30 6 -0.000343371 0.000466275 -0.000090848 31 1 0.000031763 -0.000016735 -0.000142202 32 1 0.000251598 -0.000046798 -0.000124808 33 6 -0.000400744 -0.000576720 -0.000080213 34 1 0.000078630 0.000108192 0.000136473 35 1 0.000032212 0.000088624 0.000003982 36 6 -0.000261302 0.001149657 -0.000074273 37 1 0.000379295 0.000185950 0.000201558 38 1 -0.000057923 -0.000085590 0.000059665 39 6 0.002700401 -0.001299069 -0.000242894 40 1 -0.000088891 0.000326200 0.000058686 41 1 -0.000093980 0.000260294 -0.000042472 42 6 0.000121705 0.000161168 -0.000081150 43 1 -0.000107418 -0.000001209 -0.000023090 44 1 0.000079514 -0.000021296 -0.000029456 45 1 0.000116847 0.000097987 0.000019004 46 1 0.000260028 -0.000054600 0.000035754 ------------------------------------------------------------------- Cartesian Forces: Max 0.022538134 RMS 0.003389605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025134765 RMS 0.002462695 Search for a local minimum. Step number 1 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00364 0.00381 0.00480 0.00545 Eigenvalues --- 0.00566 0.00618 0.00772 0.00959 0.00991 Eigenvalues --- 0.01241 0.01391 0.01407 0.01635 0.01787 Eigenvalues --- 0.01790 0.02600 0.02624 0.02987 0.03021 Eigenvalues --- 0.03417 0.03502 0.03682 0.03780 0.03852 Eigenvalues --- 0.04456 0.04469 0.04668 0.04735 0.04739 Eigenvalues --- 0.04768 0.04825 0.04980 0.05232 0.05277 Eigenvalues --- 0.05662 0.05710 0.05710 0.05715 0.05915 Eigenvalues --- 0.06004 0.06115 0.06444 0.07116 0.07206 Eigenvalues --- 0.07698 0.07835 0.08135 0.08518 0.08586 Eigenvalues --- 0.08731 0.09032 0.09082 0.09167 0.09300 Eigenvalues --- 0.09444 0.09566 0.09798 0.10664 0.11913 Eigenvalues --- 0.12052 0.12134 0.12470 0.12642 0.12763 Eigenvalues --- 0.14185 0.14509 0.15900 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16533 0.17165 Eigenvalues --- 0.19496 0.20030 0.20150 0.22077 0.22247 Eigenvalues --- 0.23220 0.24475 0.24516 0.25000 0.25000 Eigenvalues --- 0.25000 0.27383 0.28782 0.28865 0.28987 Eigenvalues --- 0.29058 0.29177 0.29223 0.29385 0.30213 Eigenvalues --- 0.31458 0.33374 0.33794 0.33882 0.33889 Eigenvalues --- 0.33934 0.33945 0.33979 0.34038 0.34054 Eigenvalues --- 0.34122 0.34131 0.34144 0.34151 0.34212 Eigenvalues --- 0.34238 0.34251 0.34259 0.34275 0.34334 Eigenvalues --- 0.34368 0.34458 0.34508 0.34537 0.34621 Eigenvalues --- 0.34640 0.34834 0.36686 0.40356 0.41800 Eigenvalues --- 0.42047 0.50193 0.50698 0.54504 0.59817 Eigenvalues --- 0.76300 0.870881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-7.84780338D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06889622 RMS(Int)= 0.00052788 Iteration 2 RMS(Cart)= 0.00178752 RMS(Int)= 0.00002382 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00002336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59383 -0.00123 0.00000 -0.00240 -0.00241 2.59143 R2 2.34305 -0.00398 0.00000 -0.00453 -0.00453 2.33852 R3 2.39920 0.00307 0.00000 0.00398 0.00399 2.40320 R4 2.68846 -0.00025 0.00000 -0.00059 -0.00058 2.68788 R5 1.85263 -0.00115 0.00000 -0.00219 -0.00215 1.85048 R6 2.70929 0.00081 0.00000 0.00196 0.00194 2.71123 R7 2.06564 -0.00015 0.00000 -0.00042 -0.00042 2.06522 R8 2.89207 0.00009 0.00000 0.00028 0.00024 2.89231 R9 2.06713 0.00022 0.00000 0.00063 0.00063 2.06776 R10 2.07530 -0.00010 0.00000 -0.00029 -0.00029 2.07502 R11 2.07518 -0.00013 0.00000 -0.00036 -0.00036 2.07482 R12 2.89733 -0.00040 0.00000 -0.00136 -0.00138 2.89595 R13 2.08400 -0.00016 0.00000 -0.00046 -0.00046 2.08354 R14 2.87540 -0.00008 0.00000 -0.00025 -0.00025 2.87515 R15 2.77870 0.02513 0.00000 0.19456 0.19456 2.97327 R16 3.32985 0.00055 0.00000 0.00760 0.00764 3.33749 R17 1.95879 0.02462 0.00000 0.05781 0.05781 2.01660 R18 2.49356 -0.00252 0.00000 -0.00415 -0.00413 2.48943 R19 2.75380 0.00066 0.00000 0.00101 0.00103 2.75484 R20 2.51107 0.00273 0.00000 0.00498 0.00499 2.51606 R21 2.77808 -0.00011 0.00000 0.00010 0.00010 2.77818 R22 2.77932 -0.00070 0.00000 -0.00120 -0.00122 2.77810 R23 2.83794 0.00062 0.00000 0.00180 0.00180 2.83974 R24 2.07267 -0.00011 0.00000 -0.00032 -0.00032 2.07235 R25 2.06771 -0.00240 0.00000 -0.00682 -0.00682 2.06089 R26 2.91159 0.00017 0.00000 0.00066 0.00066 2.91225 R27 2.06931 -0.00006 0.00000 -0.00017 -0.00017 2.06914 R28 2.07422 -0.00007 0.00000 -0.00021 -0.00021 2.07402 R29 2.89265 -0.00003 0.00000 -0.00054 -0.00054 2.89211 R30 2.07110 0.00006 0.00000 0.00018 0.00018 2.07128 R31 2.07678 -0.00003 0.00000 -0.00008 -0.00008 2.07671 R32 2.89193 -0.00007 0.00000 -0.00036 -0.00037 2.89155 R33 2.07441 0.00002 0.00000 0.00006 0.00006 2.07447 R34 2.07088 0.00008 0.00000 0.00024 0.00024 2.07112 R35 2.89069 0.00014 0.00000 0.00034 0.00033 2.89102 R36 2.06263 0.00003 0.00000 0.00007 0.00007 2.06270 R37 2.06909 0.00012 0.00000 0.00034 0.00034 2.06943 R38 2.06482 0.00015 0.00000 0.00042 0.00042 2.06523 R39 2.07125 0.00006 0.00000 0.00016 0.00016 2.07142 R40 2.87373 -0.00022 0.00000 -0.00082 -0.00083 2.87290 R41 2.06434 0.00020 0.00000 0.00057 0.00057 2.06491 R42 2.06974 0.00007 0.00000 0.00021 0.00021 2.06995 R43 2.87345 0.00029 0.00000 0.00081 0.00080 2.87425 R44 2.06295 0.00014 0.00000 0.00039 0.00039 2.06334 R45 2.07077 0.00019 0.00000 0.00054 0.00054 2.07130 R46 2.06895 0.00005 0.00000 0.00014 0.00014 2.06910 R47 2.06868 -0.00001 0.00000 -0.00003 -0.00003 2.06864 R48 2.07239 -0.00004 0.00000 -0.00012 -0.00012 2.07228 A1 2.00811 0.00131 0.00000 0.00512 0.00512 2.01323 A2 2.04801 -0.00025 0.00000 -0.00099 -0.00103 2.04698 A3 2.22702 -0.00105 0.00000 -0.00404 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-3.03894 D27 1.15268 0.00002 0.00000 -0.00634 -0.00635 1.14634 D28 -0.92626 -0.00021 0.00000 -0.00971 -0.00972 -0.93598 D29 -3.07157 -0.00023 0.00000 -0.00504 -0.00505 -3.07662 D30 -0.97520 -0.00018 0.00000 -0.00432 -0.00433 -0.97953 D31 1.11627 -0.00029 0.00000 -0.00593 -0.00593 1.11033 D32 1.04992 0.00012 0.00000 -0.00177 -0.00176 1.04815 D33 -3.13690 0.00016 0.00000 -0.00105 -0.00104 -3.13794 D34 -1.04543 0.00006 0.00000 -0.00266 -0.00265 -1.04808 D35 -1.02186 0.00000 0.00000 -0.00293 -0.00294 -1.02479 D36 1.07451 0.00004 0.00000 -0.00221 -0.00221 1.07230 D37 -3.11721 -0.00006 0.00000 -0.00382 -0.00382 -3.12103 D38 0.46779 0.00011 0.00000 0.01048 0.01048 0.47828 D39 -1.68928 -0.00046 0.00000 -0.03255 -0.03241 -1.72169 D40 1.56174 -0.00071 0.00000 -0.05546 -0.05560 1.50614 D41 -3.03728 -0.00094 0.00000 -0.03203 -0.03204 -3.06932 D42 0.07425 -0.00083 0.00000 -0.02627 -0.02623 0.04802 D43 -0.01198 -0.00038 0.00000 -0.00625 -0.00629 -0.01827 D44 3.09954 -0.00027 0.00000 -0.00049 -0.00048 3.09907 D45 2.51417 0.00055 0.00000 0.02447 0.02443 2.53860 D46 0.39673 0.00034 0.00000 0.02102 0.02098 0.41772 D47 -1.65000 0.00063 0.00000 0.02417 0.02415 -1.62585 D48 -0.51259 -0.00001 0.00000 -0.00109 -0.00108 -0.51367 D49 -2.63003 -0.00022 0.00000 -0.00453 -0.00452 -2.63455 D50 1.60643 0.00007 0.00000 -0.00138 -0.00135 1.60507 D51 -3.08906 0.00033 0.00000 0.01126 0.01129 -3.07777 D52 0.08353 0.00018 0.00000 0.00519 0.00520 0.08873 D53 0.08812 0.00023 0.00000 0.00871 0.00874 0.09686 D54 -3.02248 0.00009 0.00000 0.00264 0.00265 -3.01983 D55 -1.24475 -0.00004 0.00000 -0.00312 -0.00313 -1.24789 D56 2.92439 -0.00009 0.00000 -0.00313 -0.00314 2.92125 D57 0.92675 -0.00004 0.00000 -0.00197 -0.00198 0.92477 D58 1.86287 0.00004 0.00000 -0.00071 -0.00072 1.86215 D59 -0.25117 -0.00001 0.00000 -0.00073 -0.00073 -0.25190 D60 -2.24881 0.00004 0.00000 0.00043 0.00043 -2.24838 D61 2.48405 0.00009 0.00000 -0.00386 -0.00385 2.48021 D62 -1.76376 0.00014 0.00000 -0.00341 -0.00339 -1.76715 D63 0.37801 0.00007 0.00000 -0.00482 -0.00479 0.37322 D64 -0.62370 -0.00002 0.00000 -0.00637 -0.00636 -0.63006 D65 1.41168 0.00003 0.00000 -0.00593 -0.00591 1.40577 D66 -2.72974 -0.00005 0.00000 -0.00734 -0.00731 -2.73704 D67 2.15274 -0.00047 0.00000 -0.01556 -0.01557 2.13718 D68 0.13868 -0.00028 0.00000 -0.01412 -0.01411 0.12457 D69 -1.99211 -0.00021 0.00000 -0.00830 -0.00828 -2.00040 D70 -1.01862 -0.00029 0.00000 -0.00956 -0.00958 -1.02820 D71 -3.03269 -0.00010 0.00000 -0.00812 -0.00812 -3.04081 D72 1.11971 -0.00003 0.00000 -0.00230 -0.00229 1.11741 D73 2.76753 -0.00041 0.00000 -0.00453 -0.00453 2.76300 D74 0.75746 -0.00049 0.00000 -0.00579 -0.00579 0.75166 D75 -1.41100 -0.00050 0.00000 -0.00406 -0.00406 -1.41506 D76 -1.38763 0.00013 0.00000 0.00385 0.00385 -1.38378 D77 2.88548 0.00005 0.00000 0.00259 0.00259 2.88807 D78 0.71702 0.00003 0.00000 0.00432 0.00433 0.72135 D79 0.66141 0.00026 0.00000 0.00583 0.00583 0.66724 D80 -1.34866 0.00018 0.00000 0.00457 0.00457 -1.34409 D81 2.76607 0.00017 0.00000 0.00631 0.00630 2.77237 D82 -3.08548 -0.00010 0.00000 0.00010 0.00010 -3.08538 D83 -1.06922 -0.00015 0.00000 0.00005 0.00006 -1.06916 D84 1.05829 -0.00017 0.00000 0.00058 0.00059 1.05888 D85 -0.99342 0.00007 0.00000 0.00204 0.00204 -0.99138 D86 1.02284 0.00002 0.00000 0.00199 0.00200 1.02484 D87 -3.13284 0.00000 0.00000 0.00253 0.00253 -3.13031 D88 1.03966 0.00001 0.00000 0.00187 0.00187 1.04153 D89 3.05591 -0.00004 0.00000 0.00183 0.00183 3.05774 D90 -1.09976 -0.00006 0.00000 0.00236 0.00236 -1.09740 D91 1.12893 -0.00008 0.00000 -0.00098 -0.00098 1.12794 D92 -3.10999 -0.00010 0.00000 -0.00118 -0.00119 -3.11117 D93 -1.01483 -0.00012 0.00000 0.00022 0.00022 -1.01460 D94 -1.00947 -0.00005 0.00000 -0.00042 -0.00042 -1.00990 D95 1.03479 -0.00007 0.00000 -0.00062 -0.00062 1.03417 D96 3.12996 -0.00009 0.00000 0.00078 0.00078 3.13074 D97 -3.02732 0.00003 0.00000 0.00000 0.00000 -3.02732 D98 -0.98306 0.00001 0.00000 -0.00020 -0.00020 -0.98326 D99 1.11211 -0.00001 0.00000 0.00121 0.00120 1.11331 D100 1.38806 0.00000 0.00000 -0.00062 -0.00062 1.38743 D101 -2.82438 0.00002 0.00000 -0.00057 -0.00058 -2.82496 D102 -0.76784 -0.00013 0.00000 -0.00298 -0.00298 -0.77083 D103 -0.77443 0.00005 0.00000 0.00107 0.00106 -0.77337 D104 1.29632 0.00007 0.00000 0.00111 0.00111 1.29743 D105 -2.93033 -0.00008 0.00000 -0.00130 -0.00130 -2.93163 D106 -2.79047 0.00003 0.00000 0.00083 0.00083 -2.78964 D107 -0.71973 0.00005 0.00000 0.00087 0.00087 -0.71885 D108 1.33681 -0.00010 0.00000 -0.00153 -0.00153 1.33528 D109 -2.98723 0.00017 0.00000 0.00059 0.00059 -2.98664 D110 1.22817 0.00023 0.00000 0.00087 0.00088 1.22905 D111 -0.87266 0.00049 0.00000 0.00238 0.00240 -0.87026 D112 1.22017 -0.00008 0.00000 -0.00099 -0.00099 1.21918 D113 -0.84761 -0.00002 0.00000 -0.00071 -0.00071 -0.84832 D114 -2.94844 0.00023 0.00000 0.00080 0.00082 -2.94762 D115 -0.87138 -0.00001 0.00000 -0.00019 -0.00019 -0.87156 D116 -2.93916 0.00005 0.00000 0.00009 0.00009 -2.93906 D117 1.24320 0.00030 0.00000 0.00160 0.00162 1.24482 D118 0.92291 0.00049 0.00000 0.00506 0.00506 0.92796 D119 2.99532 0.00060 0.00000 0.00977 0.00977 3.00509 D120 -1.17938 0.00004 0.00000 0.00279 0.00280 -1.17659 D121 3.02622 0.00017 0.00000 0.00326 0.00326 3.02948 D122 -1.18455 0.00028 0.00000 0.00797 0.00797 -1.17658 D123 0.92393 -0.00028 0.00000 0.00099 0.00100 0.92493 D124 -1.17982 0.00032 0.00000 0.00545 0.00545 -1.17437 D125 0.89259 0.00043 0.00000 0.01016 0.01016 0.90275 D126 3.00107 -0.00012 0.00000 0.00318 0.00319 3.00426 Item Value Threshold Converged? Maximum Force 0.025135 0.000450 NO RMS Force 0.002463 0.000300 NO Maximum Displacement 0.216476 0.001800 NO RMS Displacement 0.069526 0.001200 NO Predicted change in Energy=-4.152251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857450 -1.032596 -1.475464 2 8 0 -3.436585 1.095757 0.389220 3 8 0 -3.060828 -1.687472 -1.415915 4 8 0 -1.340311 -0.975519 -2.598271 5 6 0 -3.675646 -1.983742 -0.153912 6 1 0 -4.141846 -2.958738 -0.316384 7 6 0 -4.750353 -0.981131 0.273109 8 1 0 -5.284769 -0.623518 -0.616962 9 1 0 -5.478852 -1.537008 0.877906 10 6 0 -4.287724 0.214855 1.112193 11 1 0 -3.738011 -0.175752 1.984482 12 8 0 -1.399322 -0.554996 -0.389517 13 1 0 -0.059092 0.233500 -0.149525 14 1 0 -2.637094 0.582862 0.151213 15 7 0 0.829941 0.823195 -0.175331 16 7 0 3.142831 0.898376 -0.314798 17 6 0 1.992290 0.229438 -0.353682 18 6 0 1.986962 -1.256854 -0.575264 19 1 0 2.473154 -1.481383 -1.532250 20 1 0 0.946173 -1.567735 -0.672548 21 6 0 2.672898 -2.034135 0.565042 22 1 0 2.295836 -3.061685 0.535705 23 1 0 2.359506 -1.613073 1.528913 24 6 0 4.200060 -2.071327 0.472153 25 1 0 4.589061 -2.690709 1.288499 26 1 0 4.481968 -2.575098 -0.462953 27 6 0 4.885738 -0.704113 0.515913 28 1 0 4.721542 -0.219335 1.487054 29 1 0 5.967096 -0.848613 0.411165 30 6 0 4.431991 0.248326 -0.591992 31 1 0 5.154678 1.057054 -0.714999 32 1 0 4.378698 -0.269505 -1.555446 33 6 0 3.187830 2.321867 0.049711 34 1 0 4.087320 2.477357 0.650640 35 1 0 3.284950 2.915664 -0.866537 36 6 0 1.951872 2.726291 0.837164 37 1 0 1.938099 3.812527 0.955053 38 1 0 1.982178 2.276278 1.835368 39 6 0 0.709793 2.249720 0.099924 40 1 0 -0.194176 2.396715 0.694412 41 1 0 0.586412 2.793282 -0.843857 42 6 0 -5.470091 1.035593 1.605388 43 1 0 -6.134223 0.427762 2.228541 44 1 0 -5.121443 1.886681 2.199033 45 1 0 -6.047912 1.419834 0.756260 46 1 0 -2.904866 -2.091870 0.615183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.240463 0.000000 3 O 1.371323 3.338574 0.000000 4 O 1.237492 4.196386 2.205680 0.000000 5 C 2.440700 3.136153 1.434723 3.527775 0.000000 6 H 3.204990 4.175429 1.998421 4.121743 1.092867 7 C 3.380687 2.460271 2.491227 4.457942 1.530545 8 H 3.556809 2.717369 2.591571 4.428120 2.157291 9 H 4.348256 3.367658 3.336330 5.433839 2.125034 10 C 3.762756 1.422363 3.393442 4.885875 2.609883 11 H 4.030126 2.062148 3.782403 5.233567 2.800972 12 O 1.271717 2.735298 2.257564 2.249203 2.697865 13 H 2.568113 3.527208 3.782102 3.016555 4.242127 14 H 2.421493 0.979232 2.791032 3.416118 2.785525 15 N 3.515164 4.312338 4.793807 3.716989 5.308453 16 N 5.484397 6.619918 6.810614 5.368826 7.404331 17 C 4.203763 5.547530 5.507892 4.194797 6.087985 18 C 3.954764 5.989981 5.135398 3.904158 5.724599 19 H 4.354166 6.727459 5.539039 3.991843 6.321385 20 H 2.965021 5.237376 4.077129 3.047480 4.669395 21 C 5.068609 6.866798 6.076181 5.218531 6.389322 22 H 5.041011 7.082826 5.864394 5.234067 6.107055 23 H 5.210178 6.498564 6.169081 5.579316 6.276333 24 C 6.447139 8.267747 7.512166 6.428375 7.901036 25 H 7.207381 8.919474 8.175643 7.294266 8.419366 26 H 6.602478 8.769541 7.654396 6.404464 8.184856 27 C 7.038755 8.515670 8.236920 6.966741 8.682362 28 H 7.260926 8.336051 8.434924 7.348997 8.736056 29 H 8.050884 9.602618 9.249070 7.903859 9.725754 30 C 6.479070 7.974672 7.782576 6.232368 8.420678 31 H 7.356282 8.662021 8.690124 7.061370 9.356061 32 H 6.283172 8.168495 7.574737 5.856022 8.353165 33 C 6.247674 6.745479 7.567601 6.195855 8.104754 34 H 7.223599 7.654170 8.527161 7.206730 8.989569 35 H 6.511822 7.075876 7.858727 6.287547 8.541775 36 C 5.829958 5.647545 7.048747 6.028605 7.405106 37 H 6.617312 6.048820 7.801330 6.804371 8.144978 38 H 6.054172 5.731314 7.191249 6.424194 7.356356 39 C 4.454905 4.313673 5.658342 4.678178 6.100714 40 H 4.385774 3.506971 5.417726 4.850500 5.659389 41 H 4.583528 4.537243 5.805753 4.581931 6.439031 42 C 5.178826 2.370197 4.727358 6.226589 3.928302 43 H 5.843208 3.332651 5.215557 6.946143 4.187605 44 H 5.716446 2.596099 5.485304 6.745612 4.754667 45 H 5.343686 2.656835 4.826632 6.257165 4.247398 46 H 2.567090 3.239560 2.076830 3.744378 1.094212 6 7 8 9 10 6 H 0.000000 7 C 2.151444 0.000000 8 H 2.617226 1.098051 0.000000 9 H 2.288062 1.097948 1.762601 0.000000 10 C 3.483361 1.532472 2.164935 2.131361 0.000000 11 H 3.633467 2.145290 3.059488 2.471447 1.102563 12 O 3.647570 3.442393 3.892702 4.383294 3.345245 13 H 5.185278 4.864347 5.316078 5.793454 4.412891 14 H 3.876320 2.631881 3.009258 3.619049 1.945119 15 N 6.248327 5.881868 6.299024 6.817678 5.312089 16 N 8.242807 8.135142 8.569243 9.038089 7.597148 17 C 6.913283 6.879067 7.331605 7.775287 6.448842 18 C 6.365982 6.796114 7.299379 7.611082 6.662216 19 H 6.886155 7.462480 7.858693 8.309412 7.455183 20 H 5.286746 5.804203 6.302323 6.609523 5.810043 21 C 6.933436 7.503245 8.167707 8.172884 7.335365 22 H 6.494644 7.351627 8.046047 7.930164 7.376402 23 H 6.890829 7.247516 8.001184 7.865713 6.906565 24 C 8.425954 9.018760 9.656309 9.702137 8.813555 25 H 8.881229 9.548734 10.266284 10.142114 9.341878 26 H 8.633588 9.397779 9.961001 10.104131 9.336616 27 C 9.342020 9.643129 10.233724 10.404301 9.238639 28 H 9.450734 9.579707 10.233109 10.303172 9.027509 29 H 10.352423 10.719157 11.300981 11.476125 10.333621 30 C 9.158160 9.304590 9.755827 10.177073 8.884750 31 H 10.134636 10.160718 10.574309 11.060672 9.654371 32 H 9.020362 9.337536 9.715383 10.232255 9.080626 33 C 9.041182 8.600840 8.994703 9.523035 7.839150 34 H 9.909866 9.497796 9.952804 10.376821 8.687538 35 H 9.485177 9.002772 9.275139 9.983667 8.279803 36 C 8.413301 7.680036 8.105843 8.566973 6.731680 37 H 9.188706 8.257093 8.620878 9.145197 7.192274 38 H 8.339011 7.640571 8.199467 8.433554 6.639587 39 C 7.130200 6.346778 6.686120 7.296841 5.490040 40 H 6.729538 5.687362 6.062643 6.590572 4.657487 41 H 7.464609 6.631355 6.796821 7.648745 5.850779 42 C 4.627324 2.521938 2.779538 2.673496 1.521462 43 H 4.681302 2.779171 3.150182 2.472660 2.168207 44 H 5.546623 3.474369 3.775924 3.687108 2.161322 45 H 4.894440 2.771594 2.577482 3.013559 2.162620 46 H 1.774655 2.180957 3.055843 2.646185 2.735012 11 12 13 14 15 11 H 0.000000 12 O 3.353977 0.000000 13 H 4.272695 1.573384 0.000000 14 H 2.269006 1.766122 2.618891 0.000000 15 N 5.150619 2.629620 1.067140 3.490662 0.000000 16 N 7.333923 4.769595 3.274399 5.807258 2.318310 17 C 6.202220 3.481329 2.061519 4.670227 1.317350 18 C 6.363679 3.463240 2.566855 5.029336 2.413555 19 H 7.256076 4.142475 3.356340 5.762793 3.138862 20 H 5.562284 2.570427 2.128040 4.259512 2.444848 21 C 6.824086 4.436442 3.621677 5.934302 3.479796 22 H 6.843601 4.560013 4.107732 6.145270 4.212685 23 H 6.281174 4.350712 3.475140 5.629049 3.343564 24 C 8.300200 5.864710 4.882528 7.341280 4.489453 25 H 8.726370 6.575541 5.676639 8.014175 5.349888 26 H 8.905889 6.218985 5.348615 7.812230 4.996841 27 C 8.763841 6.351694 5.076738 7.640831 4.388618 28 H 8.474278 6.410863 5.073255 7.521802 4.358320 29 H 9.854805 7.415620 6.148193 8.726326 5.434085 30 C 8.577120 5.889867 4.512850 7.115913 3.671354 31 H 9.374803 6.757186 5.308616 7.854100 4.364548 32 H 8.855555 5.901391 4.682265 7.270526 3.961361 33 C 7.612406 5.432424 3.865679 6.079817 2.802909 34 H 8.369823 6.354553 4.782039 7.004019 3.745530 35 H 8.185790 5.849397 4.346347 6.445804 3.298979 36 C 6.489450 4.847896 3.351349 5.111108 2.430154 37 H 7.013153 5.658754 4.244797 5.657674 3.382585 38 H 6.225371 4.939713 3.504215 5.200164 2.735326 39 C 5.405316 3.543212 2.172223 3.739345 1.457797 40 H 4.565154 3.367473 2.325936 3.090788 2.069115 41 H 5.959472 3.919251 2.729699 4.033251 2.094630 42 C 2.147364 4.804246 5.744736 3.216437 6.550304 43 H 2.483067 5.499029 6.526879 4.070535 7.377977 44 H 2.492699 5.149423 5.820321 3.473543 6.495197 45 H 3.064321 5.179010 6.172018 3.563746 6.966255 46 H 2.498122 2.374462 3.753739 2.727849 4.803260 16 17 18 19 20 16 N 0.000000 17 C 1.331442 0.000000 18 C 2.459450 1.502728 0.000000 19 H 2.755705 2.132407 1.096639 0.000000 20 H 3.321896 2.103774 1.090575 1.754484 0.000000 21 C 3.097512 2.535951 1.541094 2.178088 2.175026 22 H 4.137975 3.422665 2.141744 2.608684 2.348053 23 H 3.212513 2.659672 2.166389 3.066101 2.616486 24 C 3.249024 3.293899 2.580358 2.710695 3.485933 25 H 4.188517 4.238778 3.507203 3.727755 4.286889 26 H 3.725621 3.751781 2.824081 2.524865 3.682466 27 C 2.509138 3.162239 3.146282 3.258785 4.204575 28 H 2.643534 3.322427 3.578761 3.970417 4.553623 29 H 3.399333 4.188827 4.120821 4.047825 5.186640 30 C 1.470147 2.451385 2.871239 2.777233 3.931347 31 H 2.057393 3.288799 3.925318 3.781817 4.960125 32 H 2.104880 2.718111 2.766950 2.258381 3.774538 33 C 1.470108 2.443420 3.826215 4.180679 4.547053 34 H 2.077814 3.232794 4.456308 4.800225 5.289650 35 H 2.096203 3.024865 4.379444 4.520643 5.060472 36 C 2.467118 2.766590 4.226302 4.856992 4.661471 37 H 3.399437 3.815003 5.295553 5.873537 5.707908 38 H 2.805163 2.996931 4.277171 5.069706 4.705251 39 C 2.813858 2.435589 3.792506 4.437855 3.901993 40 H 3.794621 3.252111 4.440497 5.206949 4.345784 41 H 3.225810 2.964804 4.293866 4.722969 4.379183 42 C 8.825439 7.757253 8.100507 8.903655 7.289359 43 H 9.630876 8.529209 8.755164 9.585161 7.907612 44 H 8.694500 7.737441 8.252755 9.107372 7.549499 45 H 9.267624 8.203283 8.573029 9.287782 7.738494 46 H 6.810366 5.505389 5.103372 5.822994 4.094322 21 22 23 24 25 21 C 0.000000 22 H 1.094940 0.000000 23 H 1.097522 1.757553 0.000000 24 C 1.530437 2.147305 2.171262 0.000000 25 H 2.150851 2.441967 2.487974 1.096074 0.000000 26 H 2.149918 2.452195 3.065594 1.098945 1.758528 27 C 2.582254 3.502304 2.869534 1.530145 2.152086 28 H 2.888001 3.855914 2.742895 2.175280 2.482875 29 H 3.504409 4.288513 3.853370 2.149689 2.462116 30 C 3.105281 4.097686 3.501177 2.562613 3.492685 31 H 4.165717 5.167326 4.469643 3.479568 4.287151 32 H 3.243477 4.062942 3.923720 2.718388 3.740923 33 C 4.416501 5.478547 4.284613 4.528048 5.350137 34 H 4.728793 5.822681 4.526403 4.553580 5.231397 35 H 5.188887 6.218789 5.206159 5.244006 6.146244 36 C 4.822404 5.806018 4.413021 5.310811 6.041718 37 H 5.905548 6.896275 5.472114 6.322135 7.030709 38 H 4.546481 5.502850 3.919610 5.067447 5.636122 39 C 4.735137 5.560256 4.436747 5.567042 6.392907 40 H 5.279137 6.001623 4.826601 6.270734 7.008151 41 H 5.444482 6.253476 5.309413 6.201190 7.116341 42 C 8.764350 8.845424 8.265826 10.220029 10.731836 43 H 9.294812 9.279430 8.763442 10.776258 11.207022 44 H 8.876625 9.070227 8.286250 10.273186 10.773832 45 H 9.381844 9.473689 8.971075 10.830044 11.415999 46 H 5.578288 5.290951 5.364491 7.106396 7.547908 26 27 28 29 30 26 H 0.000000 27 C 2.149835 0.000000 28 H 3.067498 1.097764 0.000000 29 H 2.439351 1.095987 1.762082 0.000000 30 C 2.826813 1.529862 2.150576 2.136854 0.000000 31 H 3.702512 2.165452 2.581823 2.357930 1.091535 32 H 2.553422 2.176350 3.062167 2.593440 1.095095 33 C 5.090961 3.500970 3.297868 4.231656 2.501857 34 H 5.188751 3.282891 2.893781 3.827921 2.575172 35 H 5.634199 4.192431 4.175094 4.795437 2.916465 36 C 6.016345 4.525310 4.095135 5.392906 3.785998 37 H 7.020239 5.411234 4.928132 6.185051 4.616965 38 H 5.921746 4.365129 3.722032 5.260501 4.000781 39 C 6.150203 5.131928 4.910650 6.110300 4.282415 40 H 6.922769 5.954202 5.624614 6.969480 5.260402 41 H 6.643790 5.706570 5.622127 6.617419 4.618302 42 C 10.786965 10.557307 10.269286 11.652710 10.173470 43 H 11.356267 11.209539 10.900283 12.303410 10.937663 44 H 10.918752 10.473241 10.090916 11.560017 10.086730 45 H 11.328033 11.140629 10.917970 12.232144 10.631020 46 H 7.480722 7.913864 7.901181 8.960972 7.795079 31 32 33 34 35 31 H 0.000000 32 H 1.751644 0.000000 33 C 2.460290 3.272599 0.000000 34 H 2.240866 3.535105 1.092875 0.000000 35 H 2.640697 3.437468 1.096147 1.771366 0.000000 36 C 3.931097 4.537495 1.520274 2.157985 2.171533 37 H 4.552811 5.377928 2.145586 2.548431 2.436506 38 H 4.249193 4.870517 2.155051 2.423972 3.066973 39 C 4.673709 4.748432 2.479595 3.429693 2.830011 40 H 5.691342 5.751675 3.443720 4.282480 3.848402 41 H 4.888778 4.926302 2.790712 3.819645 2.701407 42 C 10.875219 10.425584 8.890120 9.712587 9.289555 43 H 11.683309 11.194920 9.758873 10.543745 10.222034 44 H 10.713474 10.440207 8.593776 9.356695 9.006885 45 H 11.304612 10.812587 9.306547 10.190802 9.590271 46 H 8.754506 7.815558 7.544653 8.352830 8.098440 36 37 38 39 40 36 C 0.000000 37 H 1.092701 0.000000 38 H 1.095372 1.771145 0.000000 39 C 1.520987 2.163873 2.152076 0.000000 40 H 2.175896 2.572752 2.460244 1.091872 0.000000 41 H 2.166749 2.470221 3.064914 1.096087 1.769988 42 C 7.650763 7.938235 7.558340 6.475454 5.524292 43 H 8.520804 8.845381 8.333520 7.395343 6.443172 44 H 7.251994 7.422499 7.123585 6.208170 5.177062 45 H 8.106166 8.339117 8.147411 6.840035 5.935010 46 H 6.844842 7.644064 6.667291 5.672800 5.244188 41 42 43 44 45 41 H 0.000000 42 C 6.765317 0.000000 43 H 7.759011 1.094919 0.000000 44 H 6.531517 1.094678 1.776243 0.000000 45 H 6.961393 1.096602 1.777432 1.777043 0.000000 46 H 6.179202 4.164362 4.402296 4.821894 4.714945 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860188 -1.269122 1.105925 2 8 0 3.364845 1.390029 0.026331 3 8 0 3.095481 -1.823804 0.889345 4 8 0 1.320802 -1.578277 2.175912 5 6 0 3.746786 -1.695802 -0.382601 6 1 0 4.257848 -2.653566 -0.508540 7 6 0 4.777853 -0.566713 -0.450642 8 1 0 5.277802 -0.474999 0.522680 9 1 0 5.543789 -0.881073 -1.171757 10 6 0 4.271513 0.807481 -0.901951 11 1 0 3.757609 0.678316 -1.868835 12 8 0 1.398451 -0.503211 0.201799 13 1 0 0.025230 0.264086 0.169223 14 1 0 2.587676 0.796024 0.071729 15 7 0 -0.892314 0.780173 0.344017 16 7 0 -3.208212 0.712430 0.425201 17 6 0 -2.026748 0.112189 0.296401 18 6 0 -1.951580 -1.369420 0.056868 19 1 0 -2.443102 -1.894778 0.884529 20 1 0 -0.898547 -1.651303 0.088738 21 6 0 -2.577506 -1.790658 -1.286913 22 1 0 -2.150460 -2.761634 -1.558451 23 1 0 -2.268181 -1.083414 -2.067092 24 6 0 -4.102356 -1.918262 -1.258878 25 1 0 -4.445412 -2.275436 -2.236690 26 1 0 -4.375617 -2.694137 -0.530162 27 6 0 -4.854199 -0.632587 -0.908001 28 1 0 -4.696896 0.131257 -1.680584 29 1 0 -5.928749 -0.847254 -0.886867 30 6 0 -4.468257 -0.044522 0.450567 31 1 0 -5.232309 0.657372 0.789709 32 1 0 -4.406594 -0.828374 1.212805 33 6 0 -3.317313 2.176128 0.508294 34 1 0 -4.212496 2.469381 -0.045805 35 1 0 -3.460220 2.458190 1.557845 36 6 0 -2.089047 2.852453 -0.079225 37 1 0 -2.127130 3.922595 0.138356 38 1 0 -2.079060 2.726834 -1.167324 39 6 0 -0.838250 2.226499 0.518347 40 1 0 0.067817 2.585208 0.025849 41 1 0 -0.758962 2.461606 1.585982 42 6 0 5.420310 1.788151 -1.084703 43 1 0 6.124878 1.427243 -1.841127 44 1 0 5.040522 2.764187 -1.403190 45 1 0 5.963014 1.919485 -0.140903 46 1 0 2.996243 -1.596827 -1.172658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579627 0.1515798 0.1337832 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1681.8969169519 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1681.8599770275 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01751 SCF Done: E(RwB97XD) = -959.370295870 A.U. after 12 cycles Convg = 0.5607D-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 6 0.002674957 -0.000790889 -0.001642412 2 8 0.000143128 -0.000327946 0.000401435 3 8 0.000079317 0.000796264 0.000024325 4 8 -0.000600290 0.000138218 -0.000266631 5 6 0.000070284 -0.000132555 -0.000134155 6 1 0.000157459 -0.000089451 0.000151858 7 6 -0.000333116 -0.000037131 -0.000027203 8 1 0.000072072 0.000079648 0.000020344 9 1 -0.000013867 -0.000121455 -0.000086318 10 6 -0.000497997 0.000037630 0.000087959 11 1 -0.000080658 0.000105025 0.000189050 12 8 -0.010282238 -0.004568542 0.005781258 13 1 0.015922965 0.008455083 -0.009936797 14 1 0.000864686 0.000625625 -0.000632288 15 7 -0.006211865 -0.003190892 0.007187486 16 7 -0.000694099 0.000089679 0.000291907 17 6 -0.000083849 -0.000623367 -0.000596999 18 6 0.000674609 -0.000341906 -0.000063492 19 1 -0.000139543 0.000030378 0.000003420 20 1 -0.000723900 -0.000316175 0.000184576 21 6 -0.000141188 -0.000108252 0.000013708 22 1 -0.000028568 0.000104759 -0.000089560 23 1 -0.000005217 0.000006179 -0.000039650 24 6 -0.000028061 0.000023386 -0.000059367 25 1 -0.000029649 -0.000031820 -0.000035806 26 1 0.000012050 0.000005107 -0.000004398 27 6 -0.000018818 -0.000032563 -0.000014972 28 1 0.000008994 -0.000018952 0.000018101 29 1 -0.000019998 0.000054256 0.000007549 30 6 -0.000018040 -0.000173077 -0.000028239 31 1 -0.000197268 0.000107023 0.000006029 32 1 -0.000067388 0.000023370 -0.000006309 33 6 0.000235251 0.000118676 -0.000070803 34 1 0.000029902 -0.000030376 0.000052841 35 1 0.000086065 0.000046061 0.000050892 36 6 -0.000015209 -0.000621456 -0.000275945 37 1 -0.000315000 -0.000198432 -0.000077164 38 1 0.000073008 -0.000042290 0.000021909 39 6 -0.000825845 0.000702173 -0.000186673 40 1 0.000208151 0.000256361 0.000012911 41 1 -0.000171788 -0.000077817 -0.000085207 42 6 -0.000013195 -0.000100418 -0.000070772 43 1 -0.000067275 0.000009696 -0.000002550 44 1 0.000060345 -0.000050773 0.000075077 45 1 0.000102412 0.000021429 -0.000020112 46 1 0.000148275 0.000190506 -0.000128812 ------------------------------------------------------------------- Cartesian Forces: Max 0.015922965 RMS 0.002257180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009462944 RMS 0.001068334 Search for a local minimum. Step number 2 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.58D-03 DEPred=-4.15D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2369D-01 Trust test= 1.10D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00363 0.00379 0.00480 0.00551 Eigenvalues --- 0.00567 0.00618 0.00773 0.00957 0.00988 Eigenvalues --- 0.01242 0.01393 0.01396 0.01630 0.01788 Eigenvalues --- 0.01792 0.02597 0.02624 0.02987 0.03030 Eigenvalues --- 0.03416 0.03507 0.03674 0.03762 0.03852 Eigenvalues --- 0.04441 0.04478 0.04668 0.04734 0.04745 Eigenvalues --- 0.04754 0.04830 0.04981 0.05238 0.05277 Eigenvalues --- 0.05656 0.05714 0.05718 0.05718 0.05900 Eigenvalues --- 0.06005 0.06121 0.06434 0.07135 0.07203 Eigenvalues --- 0.07689 0.07802 0.08133 0.08150 0.08513 Eigenvalues --- 0.08581 0.08729 0.09000 0.09138 0.09160 Eigenvalues --- 0.09297 0.09462 0.09588 0.09820 0.10702 Eigenvalues --- 0.11918 0.12057 0.12468 0.12644 0.12734 Eigenvalues --- 0.14179 0.14505 0.15885 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16203 0.16558 0.17200 Eigenvalues --- 0.19560 0.20014 0.20292 0.22079 0.22244 Eigenvalues --- 0.23119 0.23443 0.24487 0.24608 0.25000 Eigenvalues --- 0.25066 0.27381 0.28782 0.28869 0.28998 Eigenvalues --- 0.29053 0.29176 0.29224 0.29384 0.30213 Eigenvalues --- 0.31457 0.33374 0.33794 0.33882 0.33889 Eigenvalues --- 0.33934 0.33945 0.33981 0.34037 0.34054 Eigenvalues --- 0.34122 0.34131 0.34144 0.34150 0.34212 Eigenvalues --- 0.34238 0.34251 0.34259 0.34275 0.34367 Eigenvalues --- 0.34372 0.34458 0.34508 0.34538 0.34621 Eigenvalues --- 0.34640 0.34834 0.36686 0.40346 0.42035 Eigenvalues --- 0.50099 0.50689 0.52829 0.55275 0.59859 Eigenvalues --- 0.76288 0.871651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.21895449D-03 EMin= 2.29580611D-03 Quartic linear search produced a step of 0.34254. Iteration 1 RMS(Cart)= 0.10287657 RMS(Int)= 0.00348704 Iteration 2 RMS(Cart)= 0.02011783 RMS(Int)= 0.00019940 Iteration 3 RMS(Cart)= 0.00037031 RMS(Int)= 0.00007248 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59143 -0.00101 -0.00082 -0.00248 -0.00334 2.58809 R2 2.33852 -0.00001 -0.00155 0.00042 -0.00113 2.33739 R3 2.40320 0.00058 0.00137 0.00066 0.00206 2.40526 R4 2.68788 0.00087 -0.00020 0.00282 0.00263 2.69051 R5 1.85048 0.00034 -0.00074 0.00119 0.00056 1.85104 R6 2.71123 -0.00036 0.00067 -0.00141 -0.00079 2.71044 R7 2.06522 -0.00001 -0.00014 0.00001 -0.00013 2.06508 R8 2.89231 0.00016 0.00008 0.00046 0.00044 2.89275 R9 2.06776 0.00000 0.00021 -0.00004 0.00018 2.06794 R10 2.07502 -0.00003 -0.00010 -0.00010 -0.00020 2.07482 R11 2.07482 0.00003 -0.00012 0.00014 0.00001 2.07483 R12 2.89595 0.00049 -0.00047 0.00222 0.00170 2.89765 R13 2.08354 0.00007 -0.00016 0.00032 0.00016 2.08371 R14 2.87515 -0.00014 -0.00009 -0.00058 -0.00067 2.87448 R15 2.97327 0.00798 0.06665 0.07499 0.14163 3.11490 R16 3.33749 -0.00020 0.00262 -0.00318 -0.00045 3.33703 R17 2.01660 -0.00946 0.01980 -0.03510 -0.01529 2.00131 R18 2.48943 -0.00079 -0.00141 -0.00136 -0.00274 2.48669 R19 2.75484 -0.00003 0.00035 -0.00037 0.00003 2.75486 R20 2.51606 -0.00082 0.00171 -0.00213 -0.00042 2.51564 R21 2.77818 -0.00020 0.00003 -0.00108 -0.00105 2.77713 R22 2.77810 0.00013 -0.00042 0.00079 0.00033 2.77844 R23 2.83974 0.00043 0.00062 0.00220 0.00283 2.84258 R24 2.07235 -0.00008 -0.00011 -0.00027 -0.00038 2.07197 R25 2.06089 0.00076 -0.00234 0.00352 0.00119 2.06208 R26 2.91225 -0.00023 0.00023 -0.00081 -0.00059 2.91165 R27 2.06914 -0.00009 -0.00006 -0.00034 -0.00040 2.06874 R28 2.07402 -0.00002 -0.00007 -0.00007 -0.00014 2.07388 R29 2.89211 -0.00002 -0.00019 0.00009 -0.00010 2.89200 R30 2.07128 -0.00001 0.00006 -0.00007 -0.00001 2.07127 R31 2.07671 -0.00001 -0.00003 -0.00002 -0.00004 2.07666 R32 2.89155 0.00015 -0.00013 0.00019 0.00005 2.89161 R33 2.07447 0.00001 0.00002 0.00004 0.00007 2.07454 R34 2.07112 -0.00003 0.00008 -0.00013 -0.00005 2.07107 R35 2.89102 0.00002 0.00011 -0.00030 -0.00017 2.89085 R36 2.06270 -0.00005 0.00002 -0.00020 -0.00018 2.06253 R37 2.06943 0.00000 0.00012 -0.00004 0.00008 2.06951 R38 2.06523 0.00004 0.00014 0.00012 0.00027 2.06550 R39 2.07142 0.00000 0.00006 -0.00001 0.00004 2.07146 R40 2.87290 0.00019 -0.00029 0.00106 0.00079 2.87370 R41 2.06491 -0.00020 0.00020 -0.00081 -0.00061 2.06429 R42 2.06995 0.00003 0.00007 0.00008 0.00015 2.07011 R43 2.87425 -0.00033 0.00027 -0.00166 -0.00143 2.87282 R44 2.06334 -0.00013 0.00013 -0.00055 -0.00041 2.06293 R45 2.07130 0.00006 0.00018 0.00020 0.00039 2.07169 R46 2.06910 0.00003 0.00005 0.00011 0.00016 2.06926 R47 2.06864 0.00002 -0.00001 0.00007 0.00006 2.06870 R48 2.07228 -0.00003 -0.00004 -0.00009 -0.00013 2.07215 A1 2.01323 0.00004 0.00175 -0.00013 0.00142 2.01465 A2 2.04698 -0.00124 -0.00035 -0.00670 -0.00739 2.03959 A3 2.22298 0.00121 -0.00138 0.00678 0.00519 2.22816 A4 1.86264 0.00211 -0.00214 0.01769 0.01553 1.87817 A5 2.10931 -0.00110 0.00288 -0.00694 -0.00427 2.10504 A6 1.80931 -0.00001 -0.00080 0.00074 -0.00001 1.80931 A7 1.99439 -0.00001 -0.00001 -0.00073 -0.00093 1.99347 A8 1.91432 -0.00009 0.00034 -0.00171 -0.00130 1.91301 A9 1.90324 0.00009 -0.00038 0.00213 0.00188 1.90512 A10 1.89318 -0.00004 -0.00017 0.00003 -0.00016 1.89302 A11 1.94255 0.00005 0.00088 -0.00030 0.00055 1.94310 A12 1.90597 -0.00011 0.00008 0.00041 0.00057 1.90654 A13 1.86286 -0.00023 0.00053 -0.00249 -0.00184 1.86102 A14 2.03983 0.00046 -0.00116 0.00226 0.00078 2.04060 A15 1.86342 0.00008 0.00030 -0.00004 0.00022 1.86364 A16 1.91408 -0.00012 0.00030 0.00054 0.00094 1.91502 A17 1.86901 -0.00010 0.00006 -0.00099 -0.00083 1.86819 A18 1.96674 0.00071 -0.00150 0.00649 0.00489 1.97163 A19 1.89990 -0.00007 0.00049 0.00072 0.00119 1.90109 A20 1.87099 -0.00036 -0.00030 -0.00279 -0.00302 1.86797 A21 1.88306 0.00000 -0.00070 0.00082 0.00011 1.88316 A22 1.94323 -0.00036 0.00149 -0.00299 -0.00144 1.94179 A23 1.89875 0.00007 0.00058 -0.00246 -0.00189 1.89686 A24 2.24634 -0.00528 -0.00957 -0.04150 -0.05106 2.19527 A25 2.95633 0.00946 0.02019 0.04532 0.06551 3.02184 A26 2.08206 -0.00222 0.00280 -0.01597 -0.01357 2.06849 A27 2.05727 0.00101 0.00239 0.01030 0.01233 2.06960 A28 2.14044 0.00124 -0.00445 0.00840 0.00378 2.14422 A29 2.12951 -0.00032 0.00119 -0.00137 -0.00018 2.12933 A30 2.11785 0.00012 -0.00075 0.00091 0.00015 2.11800 A31 2.03538 0.00020 -0.00042 0.00067 0.00023 2.03562 A32 2.13182 -0.00049 0.00294 -0.00446 -0.00146 2.13036 A33 2.05175 -0.00002 -0.00026 -0.00085 -0.00117 2.05059 A34 2.09936 0.00050 -0.00263 0.00534 0.00269 2.10205 A35 1.90668 -0.00006 0.00121 0.00080 0.00199 1.90867 A36 1.87390 0.00019 -0.00319 0.00007 -0.00314 1.87076 A37 1.96944 -0.00008 0.00128 0.00038 0.00168 1.97112 A38 1.86178 0.00003 0.00050 0.00049 0.00100 1.86279 A39 1.92315 0.00011 0.00059 0.00181 0.00237 1.92552 A40 1.92517 -0.00017 -0.00048 -0.00357 -0.00405 1.92113 A41 1.87572 -0.00009 0.00071 -0.00126 -0.00055 1.87518 A42 1.90629 0.00010 -0.00024 -0.00030 -0.00054 1.90575 A43 1.99489 -0.00013 -0.00015 0.00062 0.00045 1.99534 A44 1.86005 0.00000 0.00015 0.00034 0.00049 1.86054 A45 1.89568 0.00018 -0.00019 0.00085 0.00066 1.89634 A46 1.92576 -0.00004 -0.00023 -0.00027 -0.00049 1.92527 A47 1.89935 0.00003 -0.00007 -0.00061 -0.00068 1.89867 A48 1.89522 0.00001 0.00031 0.00053 0.00085 1.89607 A49 2.00833 -0.00008 -0.00012 -0.00004 -0.00017 2.00816 A50 1.85841 -0.00002 -0.00012 -0.00014 -0.00027 1.85814 A51 1.90137 0.00000 -0.00003 0.00005 0.00003 1.90140 A52 1.89545 0.00006 0.00002 0.00020 0.00023 1.89568 A53 1.93142 -0.00001 -0.00034 0.00013 -0.00021 1.93120 A54 1.89821 0.00000 0.00032 0.00061 0.00094 1.89915 A55 1.98521 0.00007 -0.00018 -0.00060 -0.00077 1.98445 A56 1.86539 0.00000 -0.00006 -0.00018 -0.00024 1.86515 A57 1.89797 -0.00003 -0.00002 0.00048 0.00046 1.89843 A58 1.88126 -0.00003 0.00029 -0.00044 -0.00015 1.88111 A59 1.98102 0.00013 0.00024 0.00059 0.00082 1.98184 A60 1.84857 -0.00023 -0.00007 -0.00233 -0.00240 1.84618 A61 1.90953 -0.00004 0.00058 -0.00085 -0.00028 1.90925 A62 1.92464 0.00015 -0.00007 0.00189 0.00181 1.92645 A63 1.93604 -0.00005 -0.00017 0.00008 -0.00008 1.93596 A64 1.85816 0.00003 -0.00055 0.00053 -0.00002 1.85814 A65 1.87475 -0.00002 0.00044 -0.00020 0.00025 1.87499 A66 1.89652 0.00016 0.00003 0.00046 0.00048 1.89700 A67 1.94027 -0.00021 -0.00009 -0.00015 -0.00025 1.94002 A68 1.88559 -0.00005 -0.00008 -0.00039 -0.00047 1.88512 A69 1.92460 0.00015 0.00008 0.00027 0.00034 1.92494 A70 1.94001 -0.00003 -0.00035 0.00000 -0.00033 1.93968 A71 1.90771 0.00013 -0.00061 0.00201 0.00140 1.90911 A72 1.91797 -0.00020 0.00052 -0.00146 -0.00088 1.91709 A73 1.90656 0.00032 -0.00115 0.00342 0.00220 1.90875 A74 1.88644 0.00008 -0.00004 0.00023 0.00018 1.88663 A75 1.93208 -0.00040 0.00139 -0.00417 -0.00275 1.92933 A76 1.91302 0.00005 -0.00010 -0.00009 -0.00018 1.91284 A77 1.90797 -0.00104 0.00284 -0.00854 -0.00559 1.90238 A78 1.87840 0.00058 0.00002 0.00515 0.00510 1.88350 A79 1.90919 0.00017 -0.00012 0.00017 0.00005 1.90924 A80 1.94981 0.00011 -0.00041 -0.00014 -0.00051 1.94930 A81 1.93253 0.00040 -0.00146 0.00346 0.00190 1.93443 A82 1.88478 -0.00019 -0.00087 0.00007 -0.00079 1.88400 A83 1.93520 0.00011 0.00040 0.00099 0.00139 1.93660 A84 1.92590 -0.00009 -0.00036 -0.00081 -0.00117 1.92473 A85 1.92569 -0.00010 -0.00014 -0.00085 -0.00099 1.92471 A86 1.89247 -0.00001 0.00018 -0.00005 0.00012 1.89259 A87 1.89189 0.00002 0.00010 0.00044 0.00055 1.89244 A88 1.89159 0.00007 -0.00019 0.00030 0.00011 1.89170 D1 2.99179 0.00057 -0.00275 0.02437 0.02152 3.01331 D2 -0.15103 -0.00034 0.00018 -0.01647 -0.01637 -0.16740 D3 3.13884 0.00073 -0.00177 0.03081 0.02912 -3.11523 D4 -0.00415 -0.00031 0.00159 -0.01563 -0.01412 -0.01827 D5 -1.09296 -0.00024 0.00504 -0.00080 0.00429 -1.08867 D6 0.99523 0.00016 0.00354 0.00481 0.00834 1.00357 D7 3.04631 0.00002 0.00433 0.00076 0.00509 3.05140 D8 -2.50901 0.00020 0.00220 0.00990 0.01198 -2.49703 D9 1.70493 0.00010 0.00319 0.00721 0.01018 1.71511 D10 -0.49010 0.00011 0.00174 0.00956 0.01122 -0.47889 D11 0.60740 0.00001 -0.00433 -0.02628 -0.03059 0.57681 D12 2.61573 -0.00008 -0.00365 -0.02743 -0.03102 2.58471 D13 -1.57731 -0.00009 -0.00390 -0.02914 -0.03298 -1.61029 D14 -1.40773 -0.00003 -0.00306 -0.02818 -0.03128 -1.43900 D15 0.60060 -0.00012 -0.00239 -0.02933 -0.03171 0.56889 D16 2.69074 -0.00013 -0.00264 -0.03105 -0.03366 2.65708 D17 2.78756 -0.00008 -0.00315 -0.02942 -0.03263 2.75492 D18 -1.48730 -0.00016 -0.00248 -0.03057 -0.03306 -1.52037 D19 0.60284 -0.00018 -0.00273 -0.03228 -0.03502 0.56782 D20 1.15738 0.00027 -0.00296 -0.00285 -0.00590 1.15149 D21 -0.94052 -0.00008 -0.00217 -0.00830 -0.01050 -0.95102 D22 -3.02284 0.00004 -0.00332 -0.00405 -0.00741 -3.03025 D23 -1.02325 0.00016 -0.00242 -0.00567 -0.00811 -1.03136 D24 -3.12116 -0.00019 -0.00163 -0.01112 -0.01271 -3.13387 D25 1.07971 -0.00007 -0.00279 -0.00686 -0.00962 1.07009 D26 -3.03894 0.00019 -0.00296 -0.00537 -0.00840 -3.04733 D27 1.14634 -0.00017 -0.00217 -0.01081 -0.01300 1.13334 D28 -0.93598 -0.00004 -0.00333 -0.00656 -0.00991 -0.94588 D29 -3.07662 0.00018 -0.00173 -0.00757 -0.00933 -3.08595 D30 -0.97953 0.00019 -0.00148 -0.00753 -0.00904 -0.98857 D31 1.11033 0.00016 -0.00203 -0.00821 -0.01027 1.10006 D32 1.04815 -0.00023 -0.00060 -0.01189 -0.01247 1.03568 D33 -3.13794 -0.00022 -0.00036 -0.01185 -0.01218 3.13306 D34 -1.04808 -0.00025 -0.00091 -0.01253 -0.01342 -1.06150 D35 -1.02479 -0.00005 -0.00101 -0.00954 -0.01055 -1.03534 D36 1.07230 -0.00005 -0.00076 -0.00950 -0.01026 1.06204 D37 -3.12103 -0.00008 -0.00131 -0.01018 -0.01149 -3.13252 D38 0.47828 0.00052 0.00359 0.16593 0.16952 0.64779 D39 -1.72169 0.00028 -0.01110 -0.00227 -0.01340 -1.73509 D40 1.50614 -0.00020 -0.01904 -0.03715 -0.05617 1.44997 D41 -3.06932 -0.00026 -0.01098 -0.02579 -0.03646 -3.10578 D42 0.04802 -0.00031 -0.00898 -0.02442 -0.03311 0.01491 D43 -0.01827 0.00023 -0.00215 0.01085 0.00864 -0.00962 D44 3.09907 0.00018 -0.00016 0.01222 0.01199 3.11106 D45 2.53860 0.00023 0.00837 0.02549 0.03410 2.57270 D46 0.41772 0.00036 0.00719 0.02756 0.03493 0.45264 D47 -1.62585 0.00017 0.00827 0.02451 0.03298 -1.59287 D48 -0.51367 -0.00009 -0.00037 -0.00936 -0.00976 -0.52343 D49 -2.63455 0.00004 -0.00155 -0.00729 -0.00893 -2.64348 D50 1.60507 -0.00015 -0.00046 -0.01034 -0.01088 1.59419 D51 -3.07777 -0.00003 0.00387 0.00564 0.00955 -3.06822 D52 0.08873 0.00003 0.00178 0.00433 0.00615 0.09488 D53 0.09686 -0.00005 0.00299 -0.00226 0.00080 0.09766 D54 -3.01983 0.00001 0.00091 -0.00358 -0.00259 -3.02242 D55 -1.24789 0.00007 -0.00107 -0.00010 -0.00118 -1.24907 D56 2.92125 -0.00004 -0.00108 -0.00122 -0.00229 2.91895 D57 0.92477 0.00007 -0.00068 -0.00023 -0.00090 0.92387 D58 1.86215 0.00009 -0.00025 0.00745 0.00717 1.86932 D59 -0.25190 -0.00002 -0.00025 0.00634 0.00606 -0.24584 D60 -2.24838 0.00008 0.00015 0.00733 0.00745 -2.24093 D61 2.48021 -0.00011 -0.00132 -0.00523 -0.00655 2.47365 D62 -1.76715 -0.00009 -0.00116 -0.00556 -0.00673 -1.77388 D63 0.37322 -0.00016 -0.00164 -0.00535 -0.00698 0.36624 D64 -0.63006 -0.00012 -0.00218 -0.01269 -0.01484 -0.64490 D65 1.40577 -0.00010 -0.00202 -0.01302 -0.01502 1.39075 D66 -2.73704 -0.00017 -0.00250 -0.01281 -0.01527 -2.75231 D67 2.13718 -0.00001 -0.00533 -0.01250 -0.01784 2.11934 D68 0.12457 -0.00011 -0.00483 -0.01353 -0.01835 0.10622 D69 -2.00040 0.00003 -0.00284 -0.00933 -0.01217 -2.01257 D70 -1.02820 -0.00007 -0.00328 -0.01130 -0.01460 -1.04280 D71 -3.04081 -0.00017 -0.00278 -0.01233 -0.01512 -3.05592 D72 1.11741 -0.00003 -0.00079 -0.00813 -0.00894 1.10847 D73 2.76300 0.00008 -0.00155 0.00482 0.00327 2.76626 D74 0.75166 0.00009 -0.00198 0.00525 0.00326 0.75492 D75 -1.41506 0.00016 -0.00139 0.00539 0.00400 -1.41107 D76 -1.38378 0.00003 0.00132 0.00745 0.00877 -1.37501 D77 2.88807 0.00003 0.00089 0.00787 0.00876 2.89684 D78 0.72135 0.00010 0.00148 0.00802 0.00950 0.73085 D79 0.66724 0.00002 0.00200 0.00698 0.00897 0.67622 D80 -1.34409 0.00003 0.00157 0.00741 0.00897 -1.33512 D81 2.77237 0.00010 0.00216 0.00755 0.00970 2.78208 D82 -3.08538 0.00006 0.00003 0.00307 0.00310 -3.08228 D83 -1.06916 0.00006 0.00002 0.00286 0.00288 -1.06629 D84 1.05888 0.00009 0.00020 0.00350 0.00370 1.06258 D85 -0.99138 -0.00002 0.00070 0.00247 0.00317 -0.98822 D86 1.02484 -0.00002 0.00068 0.00226 0.00294 1.02778 D87 -3.13031 0.00001 0.00087 0.00291 0.00377 -3.12654 D88 1.04153 0.00006 0.00064 0.00322 0.00386 1.04539 D89 3.05774 0.00006 0.00063 0.00301 0.00364 3.06138 D90 -1.09740 0.00009 0.00081 0.00366 0.00446 -1.09294 D91 1.12794 0.00001 -0.00034 -0.00318 -0.00352 1.12442 D92 -3.11117 0.00000 -0.00041 -0.00297 -0.00338 -3.11455 D93 -1.01460 0.00002 0.00008 -0.00348 -0.00341 -1.01801 D94 -1.00990 0.00003 -0.00015 -0.00240 -0.00254 -1.01244 D95 1.03417 0.00002 -0.00021 -0.00218 -0.00239 1.03177 D96 3.13074 0.00003 0.00027 -0.00269 -0.00242 3.12831 D97 -3.02732 0.00002 0.00000 -0.00237 -0.00237 -3.02969 D98 -0.98326 0.00001 -0.00007 -0.00215 -0.00222 -0.98548 D99 1.11331 0.00002 0.00041 -0.00266 -0.00225 1.11106 D100 1.38743 0.00005 -0.00021 0.00055 0.00032 1.38776 D101 -2.82496 -0.00005 -0.00020 -0.00072 -0.00093 -2.82589 D102 -0.77083 0.00004 -0.00102 0.00117 0.00014 -0.77069 D103 -0.77337 0.00004 0.00036 0.00043 0.00079 -0.77258 D104 1.29743 -0.00006 0.00038 -0.00083 -0.00046 1.29697 D105 -2.93163 0.00004 -0.00044 0.00105 0.00060 -2.93103 D106 -2.78964 0.00008 0.00028 0.00063 0.00092 -2.78873 D107 -0.71885 -0.00003 0.00030 -0.00063 -0.00033 -0.71919 D108 1.33528 0.00007 -0.00052 0.00125 0.00073 1.33601 D109 -2.98664 0.00002 0.00020 0.00322 0.00343 -2.98321 D110 1.22905 -0.00004 0.00030 0.00259 0.00289 1.23194 D111 -0.87026 -0.00018 0.00082 0.00147 0.00229 -0.86797 D112 1.21918 0.00008 -0.00034 0.00339 0.00307 1.22225 D113 -0.84832 0.00002 -0.00024 0.00276 0.00253 -0.84579 D114 -2.94762 -0.00013 0.00028 0.00164 0.00192 -2.94570 D115 -0.87156 0.00006 -0.00006 0.00370 0.00365 -0.86791 D116 -2.93906 0.00000 0.00003 0.00307 0.00311 -2.93595 D117 1.24482 -0.00015 0.00055 0.00195 0.00251 1.24732 D118 0.92796 -0.00016 0.00173 0.00171 0.00349 0.93145 D119 3.00509 -0.00005 0.00335 0.00247 0.00588 3.01097 D120 -1.17659 0.00006 0.00096 0.00484 0.00584 -1.17075 D121 3.02948 -0.00004 0.00112 0.00379 0.00490 3.03439 D122 -1.17658 0.00007 0.00273 0.00455 0.00730 -1.16928 D123 0.92493 0.00018 0.00034 0.00692 0.00726 0.93219 D124 -1.17437 -0.00015 0.00187 0.00144 0.00332 -1.17105 D125 0.90275 -0.00004 0.00348 0.00220 0.00571 0.90846 D126 3.00426 0.00007 0.00109 0.00457 0.00567 3.00993 Item Value Threshold Converged? Maximum Force 0.009463 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.511464 0.001800 NO RMS Displacement 0.120986 0.001200 NO Predicted change in Energy=-1.166445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812008 -1.191891 -1.318221 2 8 0 -3.463135 1.089854 0.352759 3 8 0 -3.021845 -1.831880 -1.269251 4 8 0 -1.247616 -1.206381 -2.418747 5 6 0 -3.698547 -2.019837 -0.018663 6 1 0 -4.156084 -3.007202 -0.118529 7 6 0 -4.791349 -0.986251 0.265518 8 1 0 -5.259105 -0.684819 -0.680965 9 1 0 -5.564685 -1.499754 0.851839 10 6 0 -4.379164 0.259532 1.058833 11 1 0 -3.907068 -0.076885 1.996802 12 8 0 -1.421151 -0.618490 -0.251225 13 1 0 -0.025529 0.240584 -0.074500 14 1 0 -2.647760 0.568882 0.200345 15 7 0 0.851534 0.834150 -0.079060 16 7 0 3.155536 0.918401 -0.297973 17 6 0 2.005687 0.247811 -0.315136 18 6 0 1.990646 -1.232352 -0.582695 19 1 0 2.426346 -1.427727 -1.569698 20 1 0 0.945002 -1.540049 -0.634434 21 6 0 2.728279 -2.045489 0.498373 22 1 0 2.351897 -3.072362 0.450424 23 1 0 2.457284 -1.658143 1.488789 24 6 0 4.249888 -2.073889 0.337217 25 1 0 4.674866 -2.722163 1.112137 26 1 0 4.492208 -2.541421 -0.627316 27 6 0 4.934212 -0.706846 0.402984 28 1 0 4.808752 -0.258529 1.397183 29 1 0 6.010761 -0.842745 0.249022 30 6 0 4.432996 0.282999 -0.650196 31 1 0 5.146411 1.099642 -0.774204 32 1 0 4.341184 -0.200184 -1.628680 33 6 0 3.211328 2.331018 0.105933 34 1 0 4.128218 2.470156 0.684412 35 1 0 3.281594 2.951457 -0.795015 36 6 0 1.998387 2.711509 0.940505 37 1 0 1.984773 3.793810 1.087904 38 1 0 2.060000 2.234800 1.924868 39 6 0 0.734405 2.253879 0.230555 40 1 0 -0.150647 2.389510 0.855052 41 1 0 0.582606 2.817488 -0.697431 42 6 0 -5.586240 1.119199 1.401920 43 1 0 -6.311441 0.555910 1.998429 44 1 0 -5.275210 1.998587 1.974916 45 1 0 -6.082093 1.461074 0.485605 46 1 0 -2.965847 -2.057937 0.793249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.274868 0.000000 3 O 1.369558 3.370784 0.000000 4 O 1.236893 4.226401 2.204649 0.000000 5 C 2.435852 3.140629 1.434303 3.525503 0.000000 6 H 3.198328 4.181885 1.998009 4.122274 1.092796 7 C 3.380384 2.466166 2.490331 4.451042 1.530776 8 H 3.541991 2.728288 2.582085 4.402722 2.157837 9 H 4.345863 3.372190 3.327967 5.424010 2.123848 10 C 3.787784 1.423757 3.411201 4.903983 2.611467 11 H 4.076996 2.064276 3.811920 5.276885 2.807248 12 O 1.272808 2.730007 2.251869 2.252528 2.684100 13 H 2.605827 3.566644 3.834116 3.013751 4.313199 14 H 2.470799 0.979530 2.839597 3.460000 2.802424 15 N 3.568588 4.343756 4.850498 3.747577 5.371417 16 N 5.492789 6.652793 6.831359 5.329178 7.462554 17 C 4.201632 5.573431 5.523724 4.138095 6.145601 18 C 3.873347 6.000954 5.094690 3.722648 5.771065 19 H 4.252353 6.687305 5.471417 3.777284 6.345914 20 H 2.861797 5.227104 4.027907 2.846521 4.708707 21 C 4.964156 6.941555 6.019473 5.002143 6.447641 22 H 4.899222 7.151796 5.776953 4.966943 6.159198 23 H 5.130648 6.625211 6.136597 5.403629 6.348031 24 C 6.345469 8.336680 7.451001 6.210512 7.956582 25 H 7.094216 9.018603 8.105737 7.059783 8.478562 26 H 6.483958 8.799670 7.574730 6.159313 8.229884 27 C 6.979204 8.587554 8.207369 6.813714 8.742211 28 H 7.216582 8.445892 8.420426 7.220758 8.802328 29 H 7.985854 9.669561 9.212574 7.741657 9.784062 30 C 6.451483 8.000363 7.773712 6.133138 8.474897 31 H 7.346202 8.682997 8.692486 6.993272 9.409319 32 H 6.240324 8.154612 7.550220 5.733352 8.398844 33 C 6.298651 6.793370 7.620584 6.226506 8.166507 34 H 7.259987 7.722944 8.570165 7.214299 9.050558 35 H 6.586794 7.090438 7.927077 6.359077 8.604583 36 C 5.904023 5.727428 7.122369 6.096800 7.467309 37 H 6.712839 6.126297 7.891185 6.909910 8.205066 38 H 6.103465 5.855548 7.250202 6.453607 7.418902 39 C 4.555904 4.357663 5.749110 4.787547 6.162615 40 H 4.506625 3.593603 5.529609 4.985131 5.726544 41 H 4.711123 4.522791 5.910640 4.743855 6.495284 42 C 5.194722 2.368370 4.734992 6.231330 3.928739 43 H 5.856609 3.332593 5.215430 6.946901 4.186925 44 H 5.746101 2.596306 5.502250 6.767393 4.754782 45 H 5.340941 2.648470 4.825784 6.238810 4.248802 46 H 2.557281 3.217129 2.075607 3.740907 1.094305 6 7 8 9 10 6 H 0.000000 7 C 2.152974 0.000000 8 H 2.631816 1.097946 0.000000 9 H 2.279950 1.097955 1.762665 0.000000 10 C 3.479583 1.533369 2.166331 2.131524 0.000000 11 H 3.622623 2.146216 3.060723 2.466412 1.102650 12 O 3.633650 3.429360 3.862508 4.377471 3.352166 13 H 5.254668 4.932928 5.349251 5.879552 4.498771 14 H 3.894239 2.649087 3.027804 3.634852 1.957156 15 N 6.311400 5.939253 6.325303 6.890685 5.383789 16 N 8.300744 8.191350 8.574566 9.122050 7.684187 17 C 6.971454 6.932515 7.333541 7.856611 6.531021 18 C 6.414657 6.839261 7.271062 7.694961 6.744984 19 H 6.923079 7.460432 7.772253 8.350186 7.488056 20 H 5.332896 5.832867 6.262949 6.677324 5.869616 21 C 6.978532 7.597435 8.187830 8.318414 7.492862 22 H 6.533128 7.443925 8.056535 8.081243 7.535175 23 H 6.938304 7.381769 8.074519 8.048775 7.113323 24 C 8.469896 9.106705 9.663703 9.844811 8.968061 25 H 8.920844 9.661231 10.298047 10.315544 9.532513 26 H 8.675758 9.455165 9.926629 10.218320 9.454611 27 C 9.391330 9.730545 10.250811 10.538358 9.386319 28 H 9.498467 9.693926 10.288935 10.461656 9.208728 29 H 10.401187 10.803076 11.309275 11.609737 10.479568 30 C 9.213055 9.356178 9.740351 10.265863 8.976385 31 H 10.189823 10.207402 10.557830 11.141295 9.736652 32 H 9.075432 9.359971 9.659120 10.294081 9.136659 33 C 9.100864 8.664444 9.025670 9.604665 7.925569 34 H 9.963725 9.575015 9.996997 10.475714 8.797875 35 H 9.554177 9.044484 9.283267 10.039026 8.328891 36 C 8.467746 7.760770 8.175292 8.656942 6.833692 37 H 9.242260 8.333135 8.698321 9.223441 7.279537 38 H 8.384137 7.750458 8.299628 8.557692 6.790768 39 C 7.191503 6.405750 6.737134 7.358960 5.550860 40 H 6.790867 5.768833 6.156881 6.666197 4.739060 41 H 7.531090 6.653954 6.811168 7.669941 5.852073 42 C 4.624316 2.521147 2.774871 2.676185 1.521108 43 H 4.671493 2.773431 3.134640 2.469426 2.168957 44 H 5.540116 3.473531 3.775530 3.685578 2.160190 45 H 4.903059 2.775583 2.577412 3.027927 2.161542 46 H 1.774572 2.181621 3.052507 2.658752 2.727392 11 12 13 14 15 11 H 0.000000 12 O 3.395107 0.000000 13 H 4.411058 1.648333 0.000000 14 H 2.286948 1.765881 2.656956 0.000000 15 N 5.271004 2.702758 1.059047 3.520439 0.000000 16 N 7.492461 4.828072 3.260146 5.835129 2.315912 17 C 6.356977 3.535219 2.045432 4.692906 1.315900 18 C 6.540026 3.482392 2.548090 5.037103 2.412811 19 H 7.393026 4.146862 3.321230 5.732892 3.133388 20 H 5.710240 2.568034 2.103832 4.248809 2.440081 21 C 7.081562 4.451515 3.624606 5.985444 3.485387 22 H 7.109066 4.555182 4.111363 6.190134 4.218090 23 H 6.577495 4.376161 3.494767 5.716747 3.353821 24 C 8.560268 5.884312 4.879086 7.387863 4.492081 25 H 9.023842 6.591329 5.681522 8.079801 5.355762 26 H 9.138259 6.229520 5.334332 7.831867 4.994955 27 C 9.005850 6.389556 5.071946 7.691218 4.390364 28 H 8.738310 6.454341 5.077917 7.597144 4.362662 29 H 10.099733 7.452103 6.141259 8.772972 5.434817 30 C 8.757442 5.936572 4.495739 7.137384 3.668356 31 H 9.540869 6.808697 5.289284 7.872773 4.358863 32 H 9.010716 5.939433 4.655957 7.265132 3.955860 33 C 7.748868 5.503364 3.857423 6.119065 2.800619 34 H 8.530862 6.419552 4.774993 7.054292 3.741132 35 H 8.285044 5.929252 4.336477 6.467197 3.301632 36 C 6.615535 4.919589 3.351409 5.169659 2.424719 37 H 7.107895 5.732537 4.244752 5.713868 3.377222 38 H 6.399606 4.999505 3.510527 5.283206 2.727259 39 C 5.485924 3.623402 2.173457 3.778779 1.457811 40 H 4.636529 3.447621 2.344697 3.158940 2.072698 41 H 5.982764 4.002510 2.719983 4.037016 2.094835 42 C 2.145721 4.806290 5.820077 3.222002 6.612071 43 H 2.486250 5.509546 6.626399 4.081156 7.463349 44 H 2.485936 5.163194 5.903375 3.478025 6.565952 45 H 3.062641 5.156733 6.203651 3.559779 6.984774 46 H 2.501801 2.355636 3.831665 2.711622 4.868006 16 17 18 19 20 16 N 0.000000 17 C 1.331217 0.000000 18 C 2.462473 1.504227 0.000000 19 H 2.766463 2.135019 1.096440 0.000000 20 H 3.323197 2.103199 1.091204 1.755481 0.000000 21 C 3.098606 2.538338 1.540780 2.179383 2.172280 22 H 4.139097 3.424835 2.140905 2.606005 2.346115 23 H 3.212266 2.662846 2.165662 3.067310 2.609409 24 C 3.248826 3.294282 2.580425 2.716460 3.485880 25 H 4.189329 4.240563 3.506712 3.731440 4.284832 26 H 3.723644 3.749675 2.823732 2.529068 3.685847 27 C 2.509274 3.162804 3.148380 3.271166 4.205265 28 H 2.644209 3.323492 3.579102 3.980611 4.549541 29 H 3.398992 4.189058 4.123696 4.061770 5.189281 30 C 1.469592 2.450578 2.875051 2.792617 3.935715 31 H 2.055049 3.286413 3.928578 3.797257 4.963803 32 H 2.104228 2.716735 2.772091 2.275290 3.783889 33 C 1.470285 2.443485 3.829083 4.189522 4.546375 34 H 2.078253 3.231571 4.459074 4.813613 5.287151 35 H 2.096725 3.027858 4.383592 4.528667 5.065478 36 C 2.467399 2.765229 4.227793 4.859788 4.654653 37 H 3.399900 3.813537 5.296531 5.875567 5.700669 38 H 2.806088 2.994777 4.279465 5.075461 4.694968 39 C 2.815088 2.436851 3.793854 4.433712 3.896979 40 H 3.797957 3.256683 4.446362 5.204959 4.342861 41 H 3.222742 2.962185 4.289166 4.709785 4.373034 42 C 8.907784 7.832302 8.177878 8.917336 7.339991 43 H 9.748257 8.638409 8.876076 9.644442 7.998811 44 H 8.798313 7.830773 8.353024 9.144282 7.617197 45 H 9.286673 8.217383 8.577000 9.217537 7.722778 46 H 6.893525 5.591166 5.209763 5.920847 4.195382 21 22 23 24 25 21 C 0.000000 22 H 1.094729 0.000000 23 H 1.097450 1.757646 0.000000 24 C 1.530383 2.147588 2.170804 0.000000 25 H 2.150301 2.440633 2.488308 1.096069 0.000000 26 H 2.150482 2.454456 3.065778 1.098922 1.758331 27 C 2.582092 3.502323 2.866899 1.530173 2.152129 28 H 2.886079 3.853589 2.738013 2.175175 2.483681 29 H 3.504776 4.289411 3.850856 2.150388 2.462072 30 C 3.105982 4.098876 3.499532 2.561920 3.492180 31 H 4.166373 5.168621 4.467429 3.479987 4.287987 32 H 3.245146 4.065630 3.923434 2.717325 3.739492 33 C 4.420537 5.482135 4.288855 4.531589 5.356214 34 H 4.731331 5.824910 4.525693 4.558914 5.238507 35 H 5.191192 6.221081 5.209958 5.241530 6.145600 36 C 4.832933 5.815351 4.427760 5.322898 6.059520 37 H 5.915890 6.905468 5.487055 6.334364 7.049475 38 H 4.560960 5.515900 3.937386 5.087342 5.662998 39 C 4.746770 5.570769 4.455939 5.576699 6.408231 40 H 5.299495 6.021503 4.856586 6.289260 7.034264 41 H 5.448155 6.256060 5.322147 6.200404 7.121015 42 C 8.942196 9.027101 8.509962 10.396096 10.960399 43 H 9.525438 9.519143 9.058272 11.009865 11.499140 44 H 9.087935 9.285008 8.567349 10.487832 11.046895 45 H 9.482553 9.575253 9.146413 10.920981 11.558728 46 H 5.701769 5.424480 5.482149 7.230148 7.676156 26 27 28 29 30 26 H 0.000000 27 C 2.150011 0.000000 28 H 3.067636 1.097798 0.000000 29 H 2.441203 1.095961 1.761933 0.000000 30 C 2.825133 1.529771 2.150862 2.136641 0.000000 31 H 3.702283 2.166610 2.583324 2.359440 1.091442 32 H 2.550868 2.176246 3.062331 2.593479 1.095137 33 C 5.091067 3.505022 3.305275 4.234390 2.501716 34 H 5.193171 3.289707 2.901189 3.835211 2.580257 35 H 5.627203 4.189216 4.176357 4.788980 2.909874 36 C 6.022497 4.537967 4.114345 5.404628 3.788840 37 H 7.025978 5.424409 4.948936 6.197576 4.619587 38 H 5.936461 4.385260 3.748437 5.280933 4.008939 39 C 6.152392 5.141401 4.926817 6.117953 4.282484 40 H 6.933080 5.970559 5.648155 6.984103 5.264308 41 H 6.633838 5.706865 5.631128 6.614978 4.609920 42 C 10.912977 10.724375 10.485897 11.818157 10.261360 43 H 11.541526 11.428241 11.166177 12.524109 11.069445 44 H 11.080873 10.678138 10.349621 11.765417 10.202143 45 H 11.361092 11.227897 11.063387 12.312623 10.641664 46 H 7.607519 8.024255 8.002937 9.074820 7.893439 31 32 33 34 35 31 H 0.000000 32 H 1.751590 0.000000 33 C 2.456720 3.269929 0.000000 34 H 2.245571 3.539275 1.093016 0.000000 35 H 2.628154 3.427910 1.096170 1.771194 0.000000 36 C 3.930445 4.535126 1.520694 2.158706 2.171687 37 H 4.552136 5.374430 2.146735 2.551318 2.436532 38 H 4.254352 4.874490 2.154842 2.423149 3.066538 39 C 4.669861 4.742155 2.481256 3.430850 2.833122 40 H 5.690084 5.749086 3.444921 4.283026 3.849517 41 H 4.877008 4.909223 2.791456 3.821190 2.704072 42 C 10.951060 10.463225 8.974703 9.834155 9.317842 43 H 11.801081 11.278565 9.869938 10.694740 10.274643 44 H 10.815543 10.502169 8.696261 9.503276 9.044301 45 H 11.304737 10.764511 9.341769 10.261980 9.567647 46 H 8.845109 7.918945 7.608733 8.416723 8.163769 36 37 38 39 40 36 C 0.000000 37 H 1.092378 0.000000 38 H 1.095453 1.771068 0.000000 39 C 1.520232 2.160985 2.151340 0.000000 40 H 2.174703 2.566378 2.460772 1.091654 0.000000 41 H 2.167603 2.471173 3.065725 1.096291 1.769471 42 C 7.763693 8.035695 7.744871 6.527645 5.608781 43 H 8.649801 8.952107 8.538448 7.460055 6.528766 44 H 7.381293 7.531067 7.339183 6.262863 5.260044 45 H 8.189303 8.418952 8.304445 6.867186 6.015026 46 H 6.885704 7.670620 6.705765 5.709663 5.263930 41 42 43 44 45 41 H 0.000000 42 C 6.733953 0.000000 43 H 7.740173 1.095004 0.000000 44 H 6.490459 1.094708 1.776413 0.000000 45 H 6.903452 1.096532 1.777796 1.777083 0.000000 46 H 6.211555 4.163068 4.413350 4.815069 4.710529 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824082 -1.358445 0.953427 2 8 0 3.396074 1.384903 0.100407 3 8 0 3.065834 -1.903680 0.762486 4 8 0 1.235009 -1.724515 1.977581 5 6 0 3.780961 -1.681125 -0.460742 6 1 0 4.285781 -2.633310 -0.641584 7 6 0 4.826063 -0.565332 -0.383013 8 1 0 5.255055 -0.541248 0.627370 9 1 0 5.638401 -0.847591 -1.065612 10 6 0 4.369914 0.842290 -0.785195 11 1 0 3.938172 0.782128 -1.798021 12 8 0 1.430093 -0.509239 0.091070 13 1 0 -0.002934 0.304578 0.124753 14 1 0 2.604943 0.808750 0.059913 15 7 0 -0.909009 0.832660 0.272188 16 7 0 -3.218884 0.751767 0.418417 17 6 0 -2.037043 0.155103 0.279189 18 6 0 -1.952872 -1.335429 0.094995 19 1 0 -2.401509 -1.834692 0.961967 20 1 0 -0.894421 -1.600764 0.092670 21 6 0 -2.621973 -1.818399 -1.206175 22 1 0 -2.194920 -2.796117 -1.451380 23 1 0 -2.347496 -1.141937 -2.025601 24 6 0 -4.143567 -1.956904 -1.118767 25 1 0 -4.516247 -2.361151 -2.066955 26 1 0 -4.384703 -2.700894 -0.346781 27 6 0 -4.895009 -0.662345 -0.801152 28 1 0 -4.768859 0.067328 -1.611599 29 1 0 -5.966592 -0.882682 -0.735630 30 6 0 -4.470302 -0.012396 0.516949 31 1 0 -5.227234 0.699494 0.850884 32 1 0 -4.377372 -0.761579 1.310305 33 6 0 -3.337034 2.216937 0.450901 34 1 0 -4.245735 2.484284 -0.094511 35 1 0 -3.460403 2.536397 1.492205 36 6 0 -2.125486 2.879480 -0.186043 37 1 0 -2.163613 3.955975 -0.004399 38 1 0 -2.139127 2.716492 -1.269217 39 6 0 -0.857132 2.283634 0.403322 40 1 0 0.034524 2.636325 -0.118472 41 1 0 -0.756535 2.550068 1.461975 42 6 0 5.539395 1.814616 -0.811019 43 1 0 6.306460 1.485930 -1.519970 44 1 0 5.197675 2.811294 -1.108084 45 1 0 5.995096 1.887440 0.183674 46 1 0 3.070786 -1.505363 -1.274538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5660278 0.1508494 0.1307203 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1678.5947955575 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1678.5579341368 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01755 SCF Done: E(RwB97XD) = -959.371886409 A.U. after 12 cycles Convg = 0.9153D-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 6 -0.001727454 0.007260370 0.001407981 2 8 -0.000613024 0.000265788 0.000896271 3 8 -0.000800952 -0.001944279 -0.000182372 4 8 0.001737503 -0.001852121 -0.000734799 5 6 0.000392919 -0.000744107 0.000124893 6 1 -0.000097797 -0.000080576 0.000162521 7 6 0.000235407 0.000165037 -0.000080701 8 1 0.000018849 0.000003492 -0.000007158 9 1 -0.000221638 0.000246345 -0.000015251 10 6 0.000588973 0.000183540 -0.000446081 11 1 0.000258184 0.000046114 -0.000140996 12 8 -0.001792658 -0.003635417 0.003212199 13 1 0.011429987 0.007074817 -0.006062404 14 1 -0.000275398 -0.001219292 -0.001070930 15 7 -0.009493102 -0.003539034 0.004668324 16 7 -0.001566798 -0.000164685 0.000622804 17 6 0.002755251 -0.001961546 -0.001978140 18 6 -0.000105957 0.000068344 0.000679164 19 1 -0.000017861 0.000166921 0.000036932 20 1 -0.000145356 -0.000229246 -0.000367947 21 6 0.000323381 0.000418718 -0.000098100 22 1 -0.000076652 0.000016827 -0.000147151 23 1 -0.000049558 -0.000033524 0.000041907 24 6 0.000093380 -0.000063614 0.000080498 25 1 0.000061255 0.000007646 -0.000030024 26 1 -0.000046886 -0.000039886 -0.000014047 27 6 -0.000062580 -0.000099371 0.000098821 28 1 0.000000665 0.000088402 -0.000076861 29 1 -0.000057898 0.000012689 -0.000054885 30 6 0.000193918 -0.000070205 0.000072524 31 1 0.000113599 -0.000021848 0.000058105 32 1 -0.000126669 -0.000097305 0.000034506 33 6 0.000005739 0.000161570 -0.000115094 34 1 -0.000080473 -0.000102889 0.000059670 35 1 0.000078920 -0.000026187 0.000039497 36 6 0.000305643 -0.000418963 -0.000056315 37 1 -0.000050045 0.000000192 -0.000064584 38 1 0.000002491 0.000088749 -0.000008467 39 6 -0.000885455 0.000442920 -0.000413063 40 1 0.000095699 -0.000323628 0.000071846 41 1 -0.000015544 -0.000190021 0.000030657 42 6 -0.000176834 -0.000082096 -0.000091192 43 1 0.000156447 -0.000025995 0.000004915 44 1 -0.000116915 0.000049667 0.000034363 45 1 -0.000136978 0.000059919 0.000048064 46 1 -0.000107727 0.000137769 -0.000229902 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429987 RMS 0.001834917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010571746 RMS 0.000964210 Search for a local minimum. Step number 3 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-03 DEPred=-1.17D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.6867D-01 Trust test= 1.36D+00 RLast= 2.90D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00377 0.00405 0.00479 0.00521 Eigenvalues --- 0.00568 0.00618 0.00769 0.00954 0.00964 Eigenvalues --- 0.01156 0.01264 0.01426 0.01576 0.01777 Eigenvalues --- 0.01793 0.02591 0.02633 0.02707 0.03004 Eigenvalues --- 0.03419 0.03489 0.03508 0.03678 0.03856 Eigenvalues --- 0.04439 0.04481 0.04668 0.04733 0.04749 Eigenvalues --- 0.04761 0.04832 0.04979 0.05232 0.05276 Eigenvalues --- 0.05618 0.05655 0.05709 0.05725 0.05748 Eigenvalues --- 0.05888 0.06124 0.06274 0.06420 0.07203 Eigenvalues --- 0.07344 0.07697 0.07827 0.08154 0.08507 Eigenvalues --- 0.08584 0.08728 0.09014 0.09093 0.09295 Eigenvalues --- 0.09368 0.09470 0.09602 0.09837 0.10695 Eigenvalues --- 0.11925 0.12056 0.12467 0.12648 0.12768 Eigenvalues --- 0.14191 0.14650 0.15907 0.15993 0.16000 Eigenvalues --- 0.16000 0.16019 0.16412 0.16556 0.17384 Eigenvalues --- 0.19542 0.20073 0.20309 0.22079 0.22181 Eigenvalues --- 0.22320 0.23389 0.24568 0.24618 0.25055 Eigenvalues --- 0.26118 0.27384 0.28785 0.28869 0.29040 Eigenvalues --- 0.29072 0.29180 0.29308 0.29395 0.30222 Eigenvalues --- 0.31492 0.33374 0.33794 0.33882 0.33889 Eigenvalues --- 0.33934 0.33946 0.33984 0.34037 0.34054 Eigenvalues --- 0.34122 0.34131 0.34144 0.34152 0.34212 Eigenvalues --- 0.34238 0.34251 0.34260 0.34275 0.34370 Eigenvalues --- 0.34385 0.34459 0.34508 0.34540 0.34622 Eigenvalues --- 0.34641 0.34838 0.36689 0.40335 0.42228 Eigenvalues --- 0.50391 0.50821 0.54240 0.57287 0.62110 Eigenvalues --- 0.76440 0.875751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.59982026D-03 EMin= 2.34033492D-03 Quartic linear search produced a step of 0.48221. Iteration 1 RMS(Cart)= 0.01658719 RMS(Int)= 0.02710028 Iteration 2 RMS(Cart)= 0.00669170 RMS(Int)= 0.02597742 Iteration 3 RMS(Cart)= 0.00595600 RMS(Int)= 0.02497087 Iteration 4 RMS(Cart)= 0.00536005 RMS(Int)= 0.02405856 Iteration 5 RMS(Cart)= 0.00486795 RMS(Int)= 0.02322415 Iteration 6 RMS(Cart)= 0.00445491 RMS(Int)= 0.02245521 Iteration 7 RMS(Cart)= 0.00410343 RMS(Int)= 0.02174209 Iteration 8 RMS(Cart)= 0.00380078 RMS(Int)= 0.02107712 Iteration 9 RMS(Cart)= 0.00353743 RMS(Int)= 0.02045418 Iteration 10 RMS(Cart)= 0.00329768 RMS(Int)= 0.01987130 Iteration 11 RMS(Cart)= 0.00307390 RMS(Int)= 0.01932824 Iteration 12 RMS(Cart)= 0.00287578 RMS(Int)= 0.01882041 Iteration 13 RMS(Cart)= 0.00269921 RMS(Int)= 0.01834399 Iteration 14 RMS(Cart)= 0.00254076 RMS(Int)= 0.01789572 Iteration 15 RMS(Cart)= 0.00239782 RMS(Int)= 0.01747284 Iteration 16 RMS(Cart)= 0.00226822 RMS(Int)= 0.01707298 Iteration 17 RMS(Cart)= 0.00215019 RMS(Int)= 0.01669407 Iteration 18 RMS(Cart)= 0.00204227 RMS(Int)= 0.01633431 Iteration 19 RMS(Cart)= 0.00194323 RMS(Int)= 0.01599212 Iteration 20 RMS(Cart)= 0.00185204 RMS(Int)= 0.01566610 Iteration 21 RMS(Cart)= 0.00176782 RMS(Int)= 0.01535501 Iteration 22 RMS(Cart)= 0.00168983 RMS(Int)= 0.01505774 Iteration 23 RMS(Cart)= 0.00161741 RMS(Int)= 0.01477330 Iteration 24 RMS(Cart)= 0.00154999 RMS(Int)= 0.01450080 Iteration 25 RMS(Cart)= 0.00148711 RMS(Int)= 0.01423944 Iteration 26 RMS(Cart)= 0.00142832 RMS(Int)= 0.01398848 Iteration 27 RMS(Cart)= 0.00137327 RMS(Int)= 0.01374727 Iteration 28 RMS(Cart)= 0.00132161 RMS(Int)= 0.01351519 Iteration 29 RMS(Cart)= 0.00127305 RMS(Int)= 0.01329171 Iteration 30 RMS(Cart)= 0.00122734 RMS(Int)= 0.01307631 Iteration 31 RMS(Cart)= 0.00118424 RMS(Int)= 0.01286852 Iteration 32 RMS(Cart)= 0.00114355 RMS(Int)= 0.01266793 Iteration 33 RMS(Cart)= 0.00110507 RMS(Int)= 0.01247414 Iteration 34 RMS(Cart)= 0.00106865 RMS(Int)= 0.01228679 Iteration 35 RMS(Cart)= 0.00103412 RMS(Int)= 0.01210554 Iteration 36 RMS(Cart)= 0.00100135 RMS(Int)= 0.01193007 Iteration 37 RMS(Cart)= 0.00097023 RMS(Int)= 0.01176009 Iteration 38 RMS(Cart)= 0.00094062 RMS(Int)= 0.01159535 Iteration 39 RMS(Cart)= 0.00091244 RMS(Int)= 0.01143557 Iteration 40 RMS(Cart)= 0.00088559 RMS(Int)= 0.01128054 Iteration 41 RMS(Cart)= 0.00085997 RMS(Int)= 0.01113002 Iteration 42 RMS(Cart)= 0.00083552 RMS(Int)= 0.01098382 Iteration 43 RMS(Cart)= 0.00081215 RMS(Int)= 0.01084174 Iteration 44 RMS(Cart)= 0.00078981 RMS(Int)= 0.01070360 Iteration 45 RMS(Cart)= 0.00076844 RMS(Int)= 0.01056923 Iteration 46 RMS(Cart)= 0.00074796 RMS(Int)= 0.01043846 Iteration 47 RMS(Cart)= 0.00072833 RMS(Int)= 0.01031116 Iteration 48 RMS(Cart)= 0.00070951 RMS(Int)= 0.01018717 Iteration 49 RMS(Cart)= 0.00069145 RMS(Int)= 0.01006636 Iteration 50 RMS(Cart)= 0.00067410 RMS(Int)= 0.00994861 Iteration 51 RMS(Cart)= 0.00065744 RMS(Int)= 0.00983379 Iteration 52 RMS(Cart)= 0.00064141 RMS(Int)= 0.00972180 Iteration 53 RMS(Cart)= 0.00062599 RMS(Int)= 0.00961252 Iteration 54 RMS(Cart)= 0.00061114 RMS(Int)= 0.00950586 Iteration 55 RMS(Cart)= 0.00059684 RMS(Int)= 0.00940171 Iteration 56 RMS(Cart)= 0.00058306 RMS(Int)= 0.00929999 Iteration 57 RMS(Cart)= 0.00056976 RMS(Int)= 0.00920060 Iteration 58 RMS(Cart)= 0.00055694 RMS(Int)= 0.00910347 Iteration 59 RMS(Cart)= 0.00054457 RMS(Int)= 0.00900852 Iteration 60 RMS(Cart)= 0.00053263 RMS(Int)= 0.00891567 Iteration 61 RMS(Cart)= 0.00052109 RMS(Int)= 0.00882485 Iteration 62 RMS(Cart)= 0.00050993 RMS(Int)= 0.00873599 Iteration 63 RMS(Cart)= 0.00049915 RMS(Int)= 0.00864903 Iteration 64 RMS(Cart)= 0.00048872 RMS(Int)= 0.00856390 Iteration 65 RMS(Cart)= 0.00047862 RMS(Int)= 0.00848054 Iteration 66 RMS(Cart)= 0.00046885 RMS(Int)= 0.00839891 Iteration 67 RMS(Cart)= 0.00045938 RMS(Int)= 0.00831893 Iteration 68 RMS(Cart)= 0.00045021 RMS(Int)= 0.00824057 Iteration 69 RMS(Cart)= 0.00044132 RMS(Int)= 0.00816377 Iteration 70 RMS(Cart)= 0.00043270 RMS(Int)= 0.00808848 Iteration 71 RMS(Cart)= 0.00042434 RMS(Int)= 0.00801467 Iteration 72 RMS(Cart)= 0.00041623 RMS(Int)= 0.00794227 Iteration 73 RMS(Cart)= 0.00040835 RMS(Int)= 0.00787126 Iteration 74 RMS(Cart)= 0.00040071 RMS(Int)= 0.00780159 Iteration 75 RMS(Cart)= 0.00039329 RMS(Int)= 0.00773323 Iteration 76 RMS(Cart)= 0.00038607 RMS(Int)= 0.00766613 Iteration 77 RMS(Cart)= 0.00037906 RMS(Int)= 0.00760026 Iteration 78 RMS(Cart)= 0.00037225 RMS(Int)= 0.00753559 Iteration 79 RMS(Cart)= 0.00036563 RMS(Int)= 0.00747208 Iteration 80 RMS(Cart)= 0.00035918 RMS(Int)= 0.00740970 Iteration 81 RMS(Cart)= 0.00035291 RMS(Int)= 0.00734842 Iteration 82 RMS(Cart)= 0.00034681 RMS(Int)= 0.00728821 Iteration 83 RMS(Cart)= 0.00034087 RMS(Int)= 0.00722905 Iteration 84 RMS(Cart)= 0.00033508 RMS(Int)= 0.00717089 Iteration 85 RMS(Cart)= 0.00032945 RMS(Int)= 0.00711373 Iteration 86 RMS(Cart)= 0.00032396 RMS(Int)= 0.00705753 Iteration 87 RMS(Cart)= 0.00031861 RMS(Int)= 0.00700227 Iteration 88 RMS(Cart)= 0.00031339 RMS(Int)= 0.00694792 Iteration 89 RMS(Cart)= 0.00030831 RMS(Int)= 0.00689446 Iteration 90 RMS(Cart)= 0.00030335 RMS(Int)= 0.00684187 Iteration 91 RMS(Cart)= 0.00029852 RMS(Int)= 0.00679013 Iteration 92 RMS(Cart)= 0.00029380 RMS(Int)= 0.00673922 Iteration 93 RMS(Cart)= 0.00028920 RMS(Int)= 0.00668911 Iteration 94 RMS(Cart)= 0.00028470 RMS(Int)= 0.00663979 Iteration 95 RMS(Cart)= 0.00028032 RMS(Int)= 0.00659124 Iteration 96 RMS(Cart)= 0.00027603 RMS(Int)= 0.00654344 Iteration 97 RMS(Cart)= 0.00027185 RMS(Int)= 0.00649637 Iteration 98 RMS(Cart)= 0.00026776 RMS(Int)= 0.00645002 Iteration 99 RMS(Cart)= 0.00026377 RMS(Int)= 0.00640436 Iteration100 RMS(Cart)= 0.00025987 RMS(Int)= 0.00635939 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01538957 RMS(Int)= 0.02482426 Iteration 2 RMS(Cart)= 0.00803693 RMS(Int)= 0.02345924 Iteration 3 RMS(Cart)= 0.00684311 RMS(Int)= 0.02228587 Iteration 4 RMS(Cart)= 0.00591982 RMS(Int)= 0.02126135 Iteration 5 RMS(Cart)= 0.00519123 RMS(Int)= 0.02035491 Iteration 6 RMS(Cart)= 0.00456010 RMS(Int)= 0.01955658 Iteration 7 RMS(Cart)= 0.00403465 RMS(Int)= 0.01885102 Iteration 8 RMS(Cart)= 0.00361405 RMS(Int)= 0.01821962 Iteration 9 RMS(Cart)= 0.00327019 RMS(Int)= 0.01764878 Iteration 10 RMS(Cart)= 0.00298410 RMS(Int)= 0.01712827 Iteration 11 RMS(Cart)= 0.00274237 RMS(Int)= 0.01665025 Iteration 12 RMS(Cart)= 0.00253545 RMS(Int)= 0.01620857 Iteration 13 RMS(Cart)= 0.00235631 RMS(Int)= 0.01579834 Iteration 14 RMS(Cart)= 0.00219968 RMS(Int)= 0.01541558 Iteration 15 RMS(Cart)= 0.00206155 RMS(Int)= 0.01505704 Iteration 16 RMS(Cart)= 0.00193878 RMS(Int)= 0.01472000 Iteration 17 RMS(Cart)= 0.00182894 RMS(Int)= 0.01440220 Iteration 18 RMS(Cart)= 0.00173004 RMS(Int)= 0.01410171 Iteration 19 RMS(Cart)= 0.00164054 RMS(Int)= 0.01381688 Iteration 20 RMS(Cart)= 0.00155912 RMS(Int)= 0.01354629 Iteration 21 RMS(Cart)= 0.00148475 RMS(Int)= 0.01328870 Iteration 22 RMS(Cart)= 0.00141652 RMS(Int)= 0.01304304 Iteration 23 RMS(Cart)= 0.00135372 RMS(Int)= 0.01280834 Iteration 24 RMS(Cart)= 0.00129570 RMS(Int)= 0.01258378 Iteration 25 RMS(Cart)= 0.00124194 RMS(Int)= 0.01236860 Iteration 26 RMS(Cart)= 0.00119200 RMS(Int)= 0.01216214 Iteration 27 RMS(Cart)= 0.00114547 RMS(Int)= 0.01196379 Iteration 28 RMS(Cart)= 0.00110203 RMS(Int)= 0.01177302 Iteration 29 RMS(Cart)= 0.00106136 RMS(Int)= 0.01158935 Iteration 30 RMS(Cart)= 0.00102323 RMS(Int)= 0.01141232 Iteration 31 RMS(Cart)= 0.00098739 RMS(Int)= 0.01124153 Iteration 32 RMS(Cart)= 0.00095365 RMS(Int)= 0.01107663 Iteration 33 RMS(Cart)= 0.00092184 RMS(Int)= 0.01091726 Iteration 34 RMS(Cart)= 0.00089179 RMS(Int)= 0.01076313 Iteration 35 RMS(Cart)= 0.00086336 RMS(Int)= 0.01061395 Iteration 36 RMS(Cart)= 0.00083643 RMS(Int)= 0.01046945 Iteration 37 RMS(Cart)= 0.00081090 RMS(Int)= 0.01032940 Iteration 38 RMS(Cart)= 0.00078664 RMS(Int)= 0.01019357 Iteration 39 RMS(Cart)= 0.00076358 RMS(Int)= 0.01006175 Iteration 40 RMS(Cart)= 0.00074163 RMS(Int)= 0.00993375 Iteration 41 RMS(Cart)= 0.00072070 RMS(Int)= 0.00980938 Iteration 42 RMS(Cart)= 0.00070075 RMS(Int)= 0.00968849 Iteration 43 RMS(Cart)= 0.00068169 RMS(Int)= 0.00957091 Iteration 44 RMS(Cart)= 0.00066347 RMS(Int)= 0.00945649 Iteration 45 RMS(Cart)= 0.00064604 RMS(Int)= 0.00934510 Iteration 46 RMS(Cart)= 0.00062935 RMS(Int)= 0.00923662 Iteration 47 RMS(Cart)= 0.00061336 RMS(Int)= 0.00913091 Iteration 48 RMS(Cart)= 0.00059803 RMS(Int)= 0.00902786 Iteration 49 RMS(Cart)= 0.00058331 RMS(Int)= 0.00892737 Iteration 50 RMS(Cart)= 0.00056918 RMS(Int)= 0.00882933 Iteration 51 RMS(Cart)= 0.00055559 RMS(Int)= 0.00873365 Iteration 52 RMS(Cart)= 0.00054253 RMS(Int)= 0.00864023 Iteration 53 RMS(Cart)= 0.00052995 RMS(Int)= 0.00854900 Iteration 54 RMS(Cart)= 0.00051784 RMS(Int)= 0.00845987 Iteration 55 RMS(Cart)= 0.00050618 RMS(Int)= 0.00837277 Iteration 56 RMS(Cart)= 0.00049493 RMS(Int)= 0.00828761 Iteration 57 RMS(Cart)= 0.00048408 RMS(Int)= 0.00820433 Iteration 58 RMS(Cart)= 0.00047361 RMS(Int)= 0.00812287 Iteration 59 RMS(Cart)= 0.00046350 RMS(Int)= 0.00804317 Iteration 60 RMS(Cart)= 0.00045374 RMS(Int)= 0.00796515 Iteration 61 RMS(Cart)= 0.00044429 RMS(Int)= 0.00788878 Iteration 62 RMS(Cart)= 0.00043516 RMS(Int)= 0.00781398 Iteration 63 RMS(Cart)= 0.00042633 RMS(Int)= 0.00774072 Iteration 64 RMS(Cart)= 0.00041778 RMS(Int)= 0.00766893 Iteration 65 RMS(Cart)= 0.00040950 RMS(Int)= 0.00759859 Iteration 66 RMS(Cart)= 0.00040148 RMS(Int)= 0.00752963 Iteration 67 RMS(Cart)= 0.00039371 RMS(Int)= 0.00746201 Iteration 68 RMS(Cart)= 0.00038617 RMS(Int)= 0.00739571 Iteration 69 RMS(Cart)= 0.00037886 RMS(Int)= 0.00733066 Iteration 70 RMS(Cart)= 0.00037178 RMS(Int)= 0.00726685 Iteration 71 RMS(Cart)= 0.00036489 RMS(Int)= 0.00720422 Iteration 72 RMS(Cart)= 0.00035821 RMS(Int)= 0.00714276 Iteration 73 RMS(Cart)= 0.00035172 RMS(Int)= 0.00708241 Iteration 74 RMS(Cart)= 0.00034541 RMS(Int)= 0.00702316 Iteration 75 RMS(Cart)= 0.00033928 RMS(Int)= 0.00696497 Iteration 76 RMS(Cart)= 0.00033333 RMS(Int)= 0.00690781 Iteration 77 RMS(Cart)= 0.00032753 RMS(Int)= 0.00685165 Iteration 78 RMS(Cart)= 0.00032189 RMS(Int)= 0.00679647 Iteration 79 RMS(Cart)= 0.00031641 RMS(Int)= 0.00674223 Iteration 80 RMS(Cart)= 0.00031107 RMS(Int)= 0.00668892 Iteration 81 RMS(Cart)= 0.00030587 RMS(Int)= 0.00663651 Iteration 82 RMS(Cart)= 0.00030081 RMS(Int)= 0.00658498 Iteration 83 RMS(Cart)= 0.00029587 RMS(Int)= 0.00653429 Iteration 84 RMS(Cart)= 0.00029107 RMS(Int)= 0.00648444 Iteration 85 RMS(Cart)= 0.00028638 RMS(Int)= 0.00643540 Iteration 86 RMS(Cart)= 0.00028181 RMS(Int)= 0.00638715 Iteration 87 RMS(Cart)= 0.00027736 RMS(Int)= 0.00633967 Iteration 88 RMS(Cart)= 0.00027301 RMS(Int)= 0.00629293 Iteration 89 RMS(Cart)= 0.00026877 RMS(Int)= 0.00624694 Iteration 90 RMS(Cart)= 0.00026464 RMS(Int)= 0.00620165 Iteration 91 RMS(Cart)= 0.00026060 RMS(Int)= 0.00615707 Iteration 92 RMS(Cart)= 0.00025665 RMS(Int)= 0.00611316 Iteration 93 RMS(Cart)= 0.00025280 RMS(Int)= 0.00606992 Iteration 94 RMS(Cart)= 0.00024904 RMS(Int)= 0.00602733 Iteration 95 RMS(Cart)= 0.00024537 RMS(Int)= 0.00598538 Iteration 96 RMS(Cart)= 0.00024178 RMS(Int)= 0.00594404 Iteration 97 RMS(Cart)= 0.00023827 RMS(Int)= 0.00590331 Iteration 98 RMS(Cart)= 0.00023484 RMS(Int)= 0.00586317 Iteration 99 RMS(Cart)= 0.00023149 RMS(Int)= 0.00582361 Iteration100 RMS(Cart)= 0.00022821 RMS(Int)= 0.00578462 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01998208 RMS(Int)= 0.02155830 Iteration 2 RMS(Cart)= 0.01788064 RMS(Int)= 0.01842644 Iteration 3 RMS(Cart)= 0.01502164 RMS(Int)= 0.01579930 Iteration 4 RMS(Cart)= 0.01280032 RMS(Int)= 0.01357638 Iteration 5 RMS(Cart)= 0.01136227 RMS(Int)= 0.01161442 Iteration 6 RMS(Cart)= 0.01044169 RMS(Int)= 0.00982029 Iteration 7 RMS(Cart)= 0.00990673 RMS(Int)= 0.00812580 Iteration 8 RMS(Cart)= 0.00970127 RMS(Int)= 0.00647412 Iteration 9 RMS(Cart)= 0.00983858 RMS(Int)= 0.00480853 Iteration 10 RMS(Cart)= 0.01043001 RMS(Int)= 0.00306165 Iteration 11 RMS(Cart)= 0.01157944 RMS(Int)= 0.00123887 Iteration 12 RMS(Cart)= 0.00691183 RMS(Int)= 0.00055988 Iteration 13 RMS(Cart)= 0.00023599 RMS(Int)= 0.00053306 Iteration 14 RMS(Cart)= 0.00001268 RMS(Int)= 0.00053305 Iteration 15 RMS(Cart)= 0.00000003 RMS(Int)= 0.00053305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58809 0.00220 -0.00161 0.00197 -0.00042 2.58767 R2 2.33739 0.00147 -0.00055 -0.00010 -0.00062 2.33677 R3 2.40526 -0.00062 0.00099 0.00215 0.00288 2.40813 R4 2.69051 -0.00108 0.00127 -0.00121 0.00045 2.69096 R5 1.85104 0.00036 0.00027 0.00205 0.00312 1.85417 R6 2.71044 -0.00045 -0.00038 -0.00231 -0.00264 2.70779 R7 2.06508 0.00010 -0.00006 0.00014 0.00005 2.06513 R8 2.89275 0.00007 0.00021 -0.00160 -0.00230 2.89045 R9 2.06794 -0.00025 0.00008 -0.00062 -0.00041 2.06752 R10 2.07482 0.00000 -0.00010 -0.00025 -0.00030 2.07452 R11 2.07483 0.00003 0.00001 0.00002 0.00003 2.07486 R12 2.89765 -0.00096 0.00082 -0.00467 -0.00342 2.89422 R13 2.08371 -0.00003 0.00008 -0.00012 -0.00001 2.08369 R14 2.87448 0.00022 -0.00032 0.00035 -0.00005 2.87443 R15 3.11490 0.00257 0.06830 0.20708 0.23396 3.34886 R16 3.33703 -0.00023 -0.00022 0.00758 0.00708 3.34411 R17 2.00131 -0.01057 -0.00737 -0.02807 -0.02983 1.97148 R18 2.48669 0.00218 -0.00132 0.00129 -0.00024 2.48645 R19 2.75486 -0.00056 0.00001 -0.00119 -0.00086 2.75401 R20 2.51564 -0.00113 -0.00020 -0.00164 -0.00154 2.51410 R21 2.77713 0.00024 -0.00051 -0.00008 -0.00058 2.77655 R22 2.77844 0.00014 0.00016 -0.00008 0.00004 2.77847 R23 2.84258 -0.00026 0.00137 0.00173 0.00276 2.84534 R24 2.07197 -0.00007 -0.00018 -0.00070 -0.00074 2.07123 R25 2.06208 0.00022 0.00057 -0.00037 0.00028 2.06236 R26 2.91165 -0.00011 -0.00029 -0.00071 -0.00088 2.91077 R27 2.06874 0.00002 -0.00019 -0.00032 -0.00045 2.06829 R28 2.07388 0.00004 -0.00007 -0.00002 -0.00008 2.07380 R29 2.89200 -0.00009 -0.00005 -0.00041 -0.00038 2.89163 R30 2.07127 0.00000 0.00000 0.00005 0.00004 2.07131 R31 2.07666 0.00002 -0.00002 0.00000 -0.00002 2.07664 R32 2.89161 -0.00017 0.00003 -0.00064 -0.00050 2.89110 R33 2.07454 -0.00003 0.00003 -0.00005 -0.00001 2.07453 R34 2.07107 -0.00005 -0.00002 -0.00017 -0.00016 2.07091 R35 2.89085 -0.00010 -0.00008 -0.00055 -0.00050 2.89035 R36 2.06253 0.00005 -0.00008 0.00008 -0.00002 2.06250 R37 2.06951 0.00002 0.00004 0.00026 0.00025 2.06976 R38 2.06550 -0.00005 0.00013 0.00016 0.00026 2.06576 R39 2.07146 -0.00004 0.00002 -0.00007 -0.00004 2.07142 R40 2.87370 -0.00005 0.00038 0.00014 0.00055 2.87424 R41 2.06429 -0.00001 -0.00029 -0.00035 -0.00057 2.06372 R42 2.07011 -0.00005 0.00007 0.00000 0.00008 2.07018 R43 2.87282 0.00003 -0.00069 -0.00061 -0.00126 2.87156 R44 2.06293 -0.00008 -0.00020 -0.00051 -0.00061 2.06232 R45 2.07169 -0.00012 0.00019 0.00002 0.00020 2.07189 R46 2.06926 -0.00009 0.00008 -0.00017 -0.00006 2.06920 R47 2.06870 0.00002 0.00003 0.00013 0.00013 2.06883 R48 2.07215 0.00004 -0.00006 0.00003 -0.00004 2.07210 A1 2.01465 -0.00113 0.00068 -0.00012 -0.00136 2.01329 A2 2.03959 0.00248 -0.00356 0.00686 -0.00124 2.03835 A3 2.22816 -0.00116 0.00250 -0.00010 0.00054 2.22870 A4 1.87817 -0.00099 0.00749 0.00145 0.00820 1.88637 A5 2.10504 -0.00067 -0.00206 -0.00970 -0.01160 2.09344 A6 1.80931 0.00087 0.00000 0.01624 0.01361 1.82291 A7 1.99347 -0.00071 -0.00045 -0.01143 -0.01179 1.98168 A8 1.91301 -0.00030 -0.00063 -0.01120 -0.00883 1.90418 A9 1.90512 -0.00022 0.00091 0.00958 0.01006 1.91518 A10 1.89302 -0.00003 -0.00008 0.00232 0.00160 1.89462 A11 1.94310 0.00043 0.00026 -0.00330 -0.00294 1.94016 A12 1.90654 0.00068 0.00028 0.00267 0.00305 1.90959 A13 1.86102 0.00021 -0.00089 0.00821 0.00712 1.86815 A14 2.04060 -0.00117 0.00037 -0.01828 -0.01779 2.02282 A15 1.86364 -0.00021 0.00010 0.00231 0.00143 1.86507 A16 1.91502 -0.00008 0.00045 -0.00397 -0.00159 1.91342 A17 1.86819 0.00063 -0.00040 0.01131 0.00960 1.87779 A18 1.97163 -0.00122 0.00236 -0.01341 -0.00932 1.96232 A19 1.90109 0.00031 0.00058 0.00238 0.00230 1.90339 A20 1.86797 0.00049 -0.00146 0.00391 0.00247 1.87044 A21 1.88316 0.00000 0.00005 -0.00216 -0.00163 1.88153 A22 1.94179 0.00060 -0.00069 0.00606 0.00455 1.94634 A23 1.89686 -0.00016 -0.00091 0.00379 0.00197 1.89883 A24 2.19527 -0.00380 -0.02462 -0.08243 -0.09057 2.10470 A25 3.02184 0.00609 0.03159 0.10552 0.11601 3.13785 A26 2.06849 -0.00058 -0.00654 -0.01359 -0.01813 2.05036 A27 2.06960 -0.00015 0.00595 0.01062 0.01372 2.08332 A28 2.14422 0.00074 0.00182 0.00471 0.00522 2.14944 A29 2.12933 -0.00015 -0.00009 -0.00048 -0.00048 2.12885 A30 2.11800 0.00037 0.00007 0.00125 0.00105 2.11905 A31 2.03562 -0.00022 0.00011 -0.00061 -0.00040 2.03522 A32 2.13036 -0.00089 -0.00070 -0.00259 -0.00267 2.12769 A33 2.05059 0.00055 -0.00056 0.00201 0.00096 2.05155 A34 2.10205 0.00034 0.00130 0.00042 0.00159 2.10363 A35 1.90867 -0.00016 0.00096 -0.00087 0.00024 1.90891 A36 1.87076 0.00019 -0.00151 -0.00149 -0.00273 1.86803 A37 1.97112 -0.00008 0.00081 0.00219 0.00259 1.97371 A38 1.86279 -0.00012 0.00048 -0.00078 -0.00014 1.86265 A39 1.92552 0.00010 0.00114 0.00203 0.00273 1.92824 A40 1.92113 0.00006 -0.00195 -0.00134 -0.00301 1.91811 A41 1.87518 -0.00015 -0.00026 -0.00242 -0.00219 1.87299 A42 1.90575 -0.00003 -0.00026 -0.00018 -0.00040 1.90535 A43 1.99534 0.00014 0.00022 0.00171 0.00155 1.99689 A44 1.86054 0.00003 0.00024 0.00057 0.00069 1.86122 A45 1.89634 0.00000 0.00032 -0.00017 0.00019 1.89652 A46 1.92527 0.00000 -0.00024 0.00036 0.00007 1.92534 A47 1.89867 0.00013 -0.00033 0.00071 0.00024 1.89892 A48 1.89607 -0.00002 0.00041 0.00008 0.00049 1.89655 A49 2.00816 -0.00017 -0.00008 -0.00100 -0.00090 2.00725 A50 1.85814 -0.00004 -0.00013 -0.00046 -0.00050 1.85765 A51 1.90140 0.00003 0.00001 0.00029 0.00026 1.90166 A52 1.89568 0.00008 0.00011 0.00039 0.00042 1.89610 A53 1.93120 0.00013 -0.00010 0.00099 0.00067 1.93187 A54 1.89915 -0.00001 0.00045 0.00086 0.00114 1.90029 A55 1.98445 -0.00006 -0.00037 -0.00118 -0.00127 1.98317 A56 1.86515 0.00001 -0.00012 0.00022 0.00006 1.86521 A57 1.89843 -0.00007 0.00022 -0.00044 -0.00014 1.89829 A58 1.88111 0.00002 -0.00007 -0.00040 -0.00041 1.88070 A59 1.98184 0.00009 0.00040 0.00105 0.00122 1.98306 A60 1.84618 0.00006 -0.00116 -0.00070 -0.00170 1.84448 A61 1.90925 -0.00007 -0.00013 -0.00073 -0.00072 1.90853 A62 1.92645 -0.00014 0.00087 0.00045 0.00121 1.92766 A63 1.93596 -0.00001 -0.00004 -0.00078 -0.00063 1.93533 A64 1.85814 0.00008 -0.00001 0.00071 0.00055 1.85869 A65 1.87499 -0.00014 0.00012 -0.00078 -0.00049 1.87450 A66 1.89700 0.00001 0.00023 0.00064 0.00074 1.89775 A67 1.94002 0.00014 -0.00012 0.00085 0.00054 1.94057 A68 1.88512 0.00003 -0.00023 -0.00027 -0.00045 1.88467 A69 1.92494 -0.00007 0.00016 -0.00138 -0.00097 1.92397 A70 1.93968 0.00001 -0.00016 0.00087 0.00057 1.94025 A71 1.90911 0.00006 0.00067 0.00061 0.00114 1.91025 A72 1.91709 -0.00017 -0.00042 -0.00107 -0.00117 1.91591 A73 1.90875 0.00023 0.00106 0.00344 0.00367 1.91243 A74 1.88663 0.00003 0.00009 -0.00034 -0.00021 1.88642 A75 1.92933 -0.00018 -0.00133 -0.00188 -0.00278 1.92655 A76 1.91284 0.00003 -0.00009 -0.00083 -0.00072 1.91211 A77 1.90238 -0.00054 -0.00270 -0.00489 -0.00641 1.89597 A78 1.88350 0.00011 0.00246 0.00177 0.00373 1.88724 A79 1.90924 0.00000 0.00003 -0.00053 -0.00038 1.90886 A80 1.94930 0.00016 -0.00024 -0.00029 -0.00037 1.94893 A81 1.93443 0.00026 0.00092 0.00307 0.00316 1.93759 A82 1.88400 0.00000 -0.00038 0.00089 0.00036 1.88436 A83 1.93660 -0.00025 0.00067 -0.00099 -0.00012 1.93647 A84 1.92473 0.00018 -0.00056 0.00032 -0.00031 1.92442 A85 1.92471 0.00023 -0.00048 0.00133 0.00059 1.92529 A86 1.89259 -0.00003 0.00006 -0.00062 -0.00044 1.89215 A87 1.89244 -0.00001 0.00026 0.00033 0.00053 1.89297 A88 1.89170 -0.00014 0.00005 -0.00038 -0.00025 1.89145 D1 3.01331 -0.00185 0.01038 -0.07405 -0.04946 2.96385 D2 -0.16740 0.00304 -0.00790 0.09245 0.06426 -0.10314 D3 -3.11523 -0.00311 0.01404 -0.10047 -0.06569 3.10226 D4 -0.01827 0.00249 -0.00681 0.08953 0.06417 0.04589 D5 -1.08867 0.00112 0.00207 0.08095 0.06716 -1.02151 D6 1.00357 0.00055 0.00402 0.07129 0.06076 1.06433 D7 3.05140 0.00079 0.00245 0.07913 0.06565 3.11705 D8 -2.49703 0.00057 0.00578 0.01826 0.01895 -2.47809 D9 1.71511 0.00064 0.00491 0.00212 0.00420 1.71932 D10 -0.47889 0.00084 0.00541 0.02431 0.02379 -0.45510 D11 0.57681 0.00054 -0.01475 0.05741 0.03117 0.60798 D12 2.58471 0.00074 -0.01496 0.06573 0.03815 2.62286 D13 -1.61029 0.00098 -0.01590 0.07492 0.04452 -1.56577 D14 -1.43900 0.00002 -0.01508 0.03761 0.01463 -1.42437 D15 0.56889 0.00022 -0.01529 0.04593 0.02161 0.59050 D16 2.65708 0.00046 -0.01623 0.05512 0.02798 2.68506 D17 2.75492 -0.00007 -0.01574 0.03058 0.00794 2.76286 D18 -1.52037 0.00013 -0.01594 0.03890 0.01492 -1.50545 D19 0.56782 0.00037 -0.01689 0.04809 0.02129 0.58911 D20 1.15149 0.00008 -0.00284 0.02036 0.01236 1.16385 D21 -0.95102 0.00046 -0.00506 0.02722 0.01635 -0.93467 D22 -3.03025 0.00030 -0.00357 0.02039 0.01229 -3.01796 D23 -1.03136 0.00015 -0.00391 0.03467 0.02344 -1.00792 D24 -3.13387 0.00052 -0.00613 0.04153 0.02743 -3.10644 D25 1.07009 0.00037 -0.00464 0.03470 0.02336 1.09345 D26 -3.04733 0.00009 -0.00405 0.02783 0.01733 -3.03001 D27 1.13334 0.00047 -0.00627 0.03469 0.02131 1.15465 D28 -0.94588 0.00031 -0.00478 0.02786 0.01725 -0.92863 D29 -3.08595 -0.00041 -0.00450 -0.01073 -0.01327 -3.09921 D30 -0.98857 -0.00049 -0.00436 -0.01194 -0.01410 -1.00266 D31 1.10006 -0.00039 -0.00495 -0.01137 -0.01423 1.08583 D32 1.03568 0.00039 -0.00601 -0.00049 -0.00620 1.02948 D33 3.13306 0.00031 -0.00587 -0.00171 -0.00703 3.12603 D34 -1.06150 0.00041 -0.00647 -0.00113 -0.00717 -1.06867 D35 -1.03534 0.00013 -0.00509 -0.00384 -0.00817 -1.04352 D36 1.06204 0.00006 -0.00495 -0.00505 -0.00901 1.05303 D37 -3.13252 0.00015 -0.00554 -0.00448 -0.00914 3.14153 D38 0.64779 -0.00014 0.08174 0.06769 0.13589 0.78369 D39 -1.73509 -0.00014 -0.00646 -0.04793 -0.04498 -1.78007 D40 1.44997 -0.00023 -0.02709 -0.09153 -0.10014 1.34983 D41 -3.10578 0.00025 -0.01758 -0.02830 -0.03961 3.13780 D42 0.01491 0.00001 -0.01597 -0.03748 -0.04537 -0.03046 D43 -0.00962 0.00032 0.00417 0.01741 0.01800 0.00838 D44 3.11106 0.00008 0.00578 0.00823 0.01224 3.12330 D45 2.57270 0.00001 0.01644 0.03404 0.04420 2.61690 D46 0.45264 0.00007 0.01684 0.03621 0.04620 0.49884 D47 -1.59287 0.00001 0.01590 0.03444 0.04388 -1.54899 D48 -0.52343 -0.00004 -0.00471 -0.01110 -0.01365 -0.53708 D49 -2.64348 0.00001 -0.00431 -0.00893 -0.01166 -2.65515 D50 1.59419 -0.00005 -0.00525 -0.01070 -0.01398 1.58021 D51 -3.06822 -0.00027 0.00460 -0.00088 0.00397 -3.06425 D52 0.09488 -0.00002 0.00297 0.00855 0.00991 0.10479 D53 0.09766 -0.00023 0.00039 -0.00920 -0.00684 0.09082 D54 -3.02242 0.00001 -0.00125 0.00022 -0.00090 -3.02332 D55 -1.24907 -0.00005 -0.00057 -0.00515 -0.00469 -1.25377 D56 2.91895 0.00003 -0.00110 -0.00585 -0.00576 2.91319 D57 0.92387 -0.00005 -0.00044 -0.00597 -0.00519 0.91867 D58 1.86932 -0.00007 0.00346 0.00283 0.00564 1.87496 D59 -0.24584 0.00001 0.00292 0.00213 0.00458 -0.24126 D60 -2.24093 -0.00008 0.00359 0.00201 0.00514 -2.23578 D61 2.47365 -0.00007 -0.00316 -0.00455 -0.00682 2.46683 D62 -1.77388 -0.00010 -0.00325 -0.00495 -0.00722 -1.78110 D63 0.36624 0.00001 -0.00337 -0.00287 -0.00564 0.36060 D64 -0.64490 -0.00004 -0.00716 -0.01245 -0.01707 -0.66197 D65 1.39075 -0.00007 -0.00724 -0.01285 -0.01747 1.37328 D66 -2.75231 0.00005 -0.00736 -0.01077 -0.01590 -2.76821 D67 2.11934 0.00015 -0.00860 -0.00375 -0.01160 2.10774 D68 0.10622 0.00028 -0.00885 -0.00159 -0.01011 0.09612 D69 -2.01257 0.00011 -0.00587 -0.00025 -0.00608 -2.01864 D70 -1.04280 -0.00010 -0.00704 -0.01281 -0.01733 -1.06013 D71 -3.05592 0.00002 -0.00729 -0.01065 -0.01583 -3.07176 D72 1.10847 -0.00014 -0.00431 -0.00931 -0.01180 1.09667 D73 2.76626 0.00012 0.00157 0.00296 0.00394 2.77020 D74 0.75492 0.00017 0.00157 0.00367 0.00450 0.75942 D75 -1.41107 0.00009 0.00193 0.00210 0.00360 -1.40747 D76 -1.37501 -0.00007 0.00423 0.00489 0.00814 -1.36686 D77 2.89684 -0.00001 0.00423 0.00560 0.00871 2.90554 D78 0.73085 -0.00009 0.00458 0.00403 0.00780 0.73865 D79 0.67622 -0.00012 0.00433 0.00434 0.00779 0.68401 D80 -1.33512 -0.00006 0.00432 0.00505 0.00835 -1.32677 D81 2.78208 -0.00014 0.00468 0.00348 0.00745 2.78953 D82 -3.08228 0.00004 0.00149 0.00212 0.00319 -3.07910 D83 -1.06629 0.00006 0.00139 0.00201 0.00299 -1.06330 D84 1.06258 0.00003 0.00178 0.00189 0.00329 1.06587 D85 -0.98822 -0.00006 0.00153 0.00002 0.00154 -0.98668 D86 1.02778 -0.00005 0.00142 -0.00009 0.00134 1.02912 D87 -3.12654 -0.00008 0.00182 -0.00021 0.00164 -3.12490 D88 1.04539 -0.00003 0.00186 0.00081 0.00251 1.04790 D89 3.06138 -0.00001 0.00176 0.00070 0.00231 3.06370 D90 -1.09294 -0.00004 0.00215 0.00058 0.00261 -1.09032 D91 1.12442 0.00003 -0.00170 -0.00118 -0.00265 1.12177 D92 -3.11455 0.00010 -0.00163 0.00017 -0.00151 -3.11606 D93 -1.01801 0.00007 -0.00164 -0.00050 -0.00205 -1.02006 D94 -1.01244 -0.00004 -0.00123 -0.00164 -0.00254 -1.01498 D95 1.03177 0.00003 -0.00115 -0.00029 -0.00139 1.03038 D96 3.12831 0.00000 -0.00117 -0.00096 -0.00194 3.12638 D97 -3.02969 -0.00006 -0.00114 -0.00146 -0.00232 -3.03201 D98 -0.98548 0.00001 -0.00107 -0.00012 -0.00117 -0.98665 D99 1.11106 -0.00001 -0.00108 -0.00078 -0.00172 1.10935 D100 1.38776 0.00003 0.00016 0.00112 0.00103 1.38879 D101 -2.82589 0.00006 -0.00045 0.00123 0.00052 -2.82537 D102 -0.77069 0.00007 0.00007 0.00190 0.00157 -0.76912 D103 -0.77258 -0.00004 0.00038 0.00099 0.00116 -0.77141 D104 1.29697 0.00000 -0.00022 0.00110 0.00065 1.29761 D105 -2.93103 0.00000 0.00029 0.00177 0.00170 -2.92933 D106 -2.78873 -0.00001 0.00044 0.00118 0.00138 -2.78735 D107 -0.71919 0.00002 -0.00016 0.00129 0.00086 -0.71832 D108 1.33601 0.00002 0.00035 0.00196 0.00191 1.33792 D109 -2.98321 -0.00011 0.00166 0.00461 0.00536 -2.97784 D110 1.23194 -0.00008 0.00139 0.00529 0.00563 1.23757 D111 -0.86797 -0.00015 0.00110 0.00483 0.00495 -0.86302 D112 1.22225 0.00002 0.00148 0.00593 0.00625 1.22850 D113 -0.84579 0.00004 0.00122 0.00661 0.00652 -0.83927 D114 -2.94570 -0.00003 0.00093 0.00615 0.00584 -2.93986 D115 -0.86791 0.00001 0.00176 0.00661 0.00708 -0.86084 D116 -2.93595 0.00004 0.00150 0.00729 0.00734 -2.92861 D117 1.24732 -0.00003 0.00121 0.00683 0.00666 1.25399 D118 0.93145 -0.00017 0.00168 -0.00063 0.00127 0.93272 D119 3.01097 -0.00028 0.00284 -0.00179 0.00153 3.01250 D120 -1.17075 0.00001 0.00282 0.00125 0.00391 -1.16684 D121 3.03439 -0.00007 0.00237 0.00115 0.00329 3.03768 D122 -1.16928 -0.00018 0.00352 0.00000 0.00355 -1.16573 D123 0.93219 0.00011 0.00350 0.00304 0.00593 0.93811 D124 -1.17105 -0.00012 0.00160 -0.00094 0.00088 -1.17017 D125 0.90846 -0.00023 0.00275 -0.00209 0.00114 0.90961 D126 3.00993 0.00006 0.00273 0.00095 0.00352 3.01345 Item Value Threshold Converged? Maximum Force 0.010572 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.484239 0.001800 NO RMS Displacement 0.145696 0.001200 NO Predicted change in Energy=-1.951169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809404 -1.154653 -1.163213 2 8 0 -3.673258 1.064028 0.142666 3 8 0 -2.961143 -1.893277 -1.108388 4 8 0 -1.180977 -1.231780 -2.225391 5 6 0 -3.649797 -2.052974 0.137992 6 1 0 -4.009718 -3.084675 0.120345 7 6 0 -4.831160 -1.096786 0.310136 8 1 0 -5.312294 -0.932435 -0.662817 9 1 0 -5.566601 -1.605514 0.947206 10 6 0 -4.510515 0.252459 0.960055 11 1 0 -3.996999 0.053021 1.915223 12 8 0 -1.468467 -0.542489 -0.098820 13 1 0 0.034719 0.394186 -0.039298 14 1 0 -2.842946 0.569883 -0.027987 15 7 0 0.918806 0.947167 -0.007743 16 7 0 3.216119 0.937603 -0.279723 17 6 0 2.039199 0.317324 -0.289293 18 6 0 1.952974 -1.154894 -0.592996 19 1 0 2.342986 -1.341819 -1.600108 20 1 0 0.893404 -1.415569 -0.613198 21 6 0 2.688289 -2.028839 0.440491 22 1 0 2.267462 -3.036932 0.372917 23 1 0 2.462316 -1.660949 1.449401 24 6 0 4.201901 -2.115175 0.233165 25 1 0 4.621091 -2.805687 0.974033 26 1 0 4.397044 -2.560527 -0.752323 27 6 0 4.944045 -0.780287 0.322108 28 1 0 4.863795 -0.358501 1.332458 29 1 0 6.009568 -0.953730 0.133621 30 6 0 4.455488 0.261065 -0.686002 31 1 0 5.197516 1.052285 -0.806772 32 1 0 4.316215 -0.188274 -1.675098 33 6 0 3.341761 2.336112 0.156374 34 1 0 4.271859 2.419023 0.724728 35 1 0 3.428804 2.974853 -0.730180 36 6 0 2.159574 2.751361 1.018577 37 1 0 2.193634 3.829776 1.187366 38 1 0 2.217770 2.252760 1.992291 39 6 0 0.863541 2.364762 0.325815 40 1 0 -0.002040 2.528580 0.969971 41 1 0 0.718306 2.948600 -0.590768 42 6 0 -5.774381 1.051001 1.240531 43 1 0 -6.447730 0.498138 1.903785 44 1 0 -5.522928 2.003205 1.718668 45 1 0 -6.305690 1.263621 0.305203 46 1 0 -2.933860 -1.948017 0.958626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.178335 0.000000 3 O 1.369333 3.289057 0.000000 4 O 1.236564 4.133992 2.203239 0.000000 5 C 2.426348 3.117094 1.432903 3.514970 0.000000 6 H 3.195917 4.162383 2.007168 4.115516 1.092822 7 C 3.362308 2.457214 2.478623 4.446454 1.529558 8 H 3.545421 2.705754 2.578694 4.427078 2.158888 9 H 4.332860 3.370235 3.331169 5.425748 2.128188 10 C 3.712711 1.423997 3.359046 4.841058 2.594541 11 H 3.964948 2.066133 3.742098 5.169659 2.777465 12 O 1.274329 2.738670 2.252096 2.253902 2.663803 13 H 2.657607 3.772385 3.917988 2.983401 4.426701 14 H 2.308889 0.981182 2.692284 3.291916 2.749170 15 N 3.632614 4.596012 4.932904 3.751648 5.467560 16 N 5.514886 6.903470 6.845373 5.275064 7.500590 17 C 4.212149 5.777224 5.528209 4.064202 6.177829 18 C 3.805343 6.092561 4.995937 3.534441 5.721183 19 H 4.179504 6.709735 5.355341 3.580699 6.280143 20 H 2.770518 5.251108 3.915476 2.633630 4.648790 21 C 4.854412 7.079816 5.859478 4.765863 6.345347 22 H 4.745894 7.222398 5.553424 4.679905 6.003109 23 H 5.032861 6.839468 6.000847 5.192482 6.263498 24 C 6.245660 8.493153 7.290967 5.983332 7.852522 25 H 6.974597 9.190326 7.915759 6.810102 8.347044 26 H 6.376936 8.892028 7.396953 5.920289 8.111839 27 C 6.924984 8.814284 8.110306 6.649022 8.689520 28 H 7.168948 8.736158 8.339239 7.068251 8.762376 29 H 7.928334 9.890832 9.104889 7.572727 9.721713 30 C 6.440564 8.210235 7.734728 6.030593 8.469321 31 H 7.354900 8.921446 8.679345 6.922038 9.423915 32 H 6.222469 8.288799 7.495874 5.622353 8.379842 33 C 6.360916 7.129437 7.695060 6.233604 8.255077 34 H 7.301866 8.080822 8.618153 7.194789 9.115682 35 H 6.684248 7.406240 8.041962 6.417282 8.725788 36 C 5.980798 6.134838 7.233145 6.127645 7.589853 37 H 6.811319 6.569717 8.037136 6.975261 8.357848 38 H 6.147016 6.287957 7.322907 6.440679 7.510400 39 C 4.663488 4.723134 5.900512 4.860434 6.318377 40 H 4.624202 4.038215 5.712152 5.073513 5.915146 41 H 4.853215 4.834808 6.103282 4.873895 6.680357 42 C 5.134582 2.370696 4.701117 6.190562 3.919707 43 H 5.801057 3.334587 5.191179 6.912408 4.177873 44 H 5.662822 2.605209 5.453215 6.698750 4.739170 45 H 5.312333 2.644987 4.811470 6.236474 4.252238 46 H 2.529037 3.207010 2.067919 3.704532 1.094085 6 7 8 9 10 6 H 0.000000 7 C 2.159280 0.000000 8 H 2.634802 1.097788 0.000000 9 H 2.301195 1.097969 1.763486 0.000000 10 C 3.477408 1.531557 2.163455 2.137182 0.000000 11 H 3.614814 2.143405 3.057355 2.480211 1.102643 12 O 3.601207 3.432520 3.904504 4.361065 3.317711 13 H 5.337174 5.101165 5.544299 6.028829 4.655958 14 H 3.839160 2.616316 2.959332 3.619620 1.964121 15 N 6.368869 6.110720 6.541302 7.034814 5.558486 16 N 8.279583 8.321380 8.739430 9.225452 7.855402 17 C 6.952036 7.039947 7.466316 7.941941 6.668120 18 C 6.307662 6.844231 7.269008 7.688907 6.794799 19 H 6.808403 7.428152 7.723304 8.313839 7.487765 20 H 5.231119 5.807306 6.224674 6.648504 5.870245 21 C 6.788268 7.578115 8.150382 8.281254 7.569481 22 H 6.282440 7.359249 7.934378 7.984441 7.556837 23 H 6.758743 7.403445 8.089299 8.044798 7.247134 24 C 8.269423 9.090613 9.629204 9.807816 9.057607 25 H 8.677412 9.628404 10.240141 10.258178 9.630092 26 H 8.468171 9.403781 9.845300 10.152569 9.496827 27 C 9.247745 9.780335 10.304645 10.561507 9.532168 28 H 9.361649 9.776623 10.385726 10.511737 9.401576 29 H 10.243398 10.843109 11.349861 11.623013 10.621207 30 C 9.138046 9.438108 9.840455 10.324425 9.115854 31 H 10.136427 10.316993 10.696539 11.225264 9.899862 32 H 8.996328 9.404308 9.710132 10.322553 9.222225 33 C 9.134028 8.865950 9.286934 9.773471 8.163685 34 H 9.961952 9.767177 10.247612 10.632107 9.048727 35 H 9.631868 9.267551 9.574875 10.232825 8.561606 36 C 8.539690 8.011273 8.498603 8.870244 7.123063 37 H 9.350387 8.624864 9.079691 9.477410 7.602268 38 H 8.412728 7.983515 8.596332 8.750709 7.094824 39 C 7.313497 6.664246 7.070350 7.582608 5.809007 40 H 6.949242 6.074459 6.545488 6.932214 5.050462 41 H 7.698071 6.926280 7.171873 7.912356 6.083978 42 C 4.633860 2.523546 2.787521 2.680724 1.521084 43 H 4.686267 2.774310 3.150111 2.473213 2.168822 44 H 5.543550 3.474542 3.786003 3.690516 2.159997 45 H 4.920704 2.783124 2.597414 3.031560 2.161929 46 H 1.775437 2.178275 3.052448 2.654951 2.707016 11 12 13 14 15 11 H 0.000000 12 O 3.287016 0.000000 13 H 4.493473 1.772138 0.000000 14 H 2.318416 1.769627 2.883046 0.000000 15 N 5.353730 2.815394 1.043261 3.780678 0.000000 16 N 7.591399 4.916172 3.236420 6.075430 2.313377 17 C 6.431596 3.616529 2.021471 4.895652 1.315771 18 C 6.569049 3.510771 2.527040 5.127859 2.414682 19 H 7.382313 4.173724 3.282977 5.746308 3.131034 20 H 5.697869 2.570076 2.083726 4.271394 2.439210 21 C 7.155561 4.447327 3.625284 6.129224 3.491217 22 H 7.153320 4.516852 4.114321 6.267863 4.223366 23 H 6.699062 4.370240 3.511842 5.941809 3.362731 24 C 8.645944 5.893779 4.872016 7.543713 4.496075 25 H 9.128501 6.584512 5.683382 8.252900 5.362342 26 H 9.187295 6.237288 5.316823 7.920958 4.995644 27 C 9.120015 6.430711 5.060779 7.910926 4.392659 28 H 8.889467 6.494609 5.076241 7.880771 4.366216 29 H 10.213669 7.492941 6.127447 8.984126 5.435923 30 C 8.846140 6.006974 4.469804 7.334541 3.665910 31 H 9.640897 6.890562 5.260854 8.092481 4.353948 32 H 9.058595 6.006053 4.620206 7.385212 3.951163 33 C 7.884380 5.611574 3.840038 6.434606 2.797645 34 H 8.682699 6.511539 4.757842 7.389611 3.734413 35 H 8.407009 6.062473 4.319372 6.753651 3.306587 36 C 6.781475 5.026004 3.345203 5.556919 2.418255 37 H 7.288182 5.846535 4.238974 6.121366 3.370892 38 H 6.593037 5.076860 3.513882 5.703020 2.718827 39 C 5.612060 3.751092 2.168738 4.133378 1.457357 40 H 4.793912 3.567098 2.361274 3.592097 2.074789 41 H 6.074411 4.148698 2.701193 4.319437 2.094243 42 C 2.147152 4.782673 5.984565 3.230159 6.809385 43 H 2.490852 5.466844 6.768199 4.090398 7.623740 44 H 2.484011 5.120788 6.047051 3.505355 6.752158 45 H 3.063948 5.179188 6.409008 3.547236 7.238192 46 H 2.459572 2.289339 3.910783 2.705825 4.915179 16 17 18 19 20 16 N 0.000000 17 C 1.330405 0.000000 18 C 2.464188 1.505689 0.000000 19 H 2.775166 2.136184 1.096050 0.000000 20 H 3.323196 2.102542 1.091352 1.755198 0.000000 21 C 3.097917 2.541335 1.540313 2.180660 2.169786 22 H 4.137973 3.426611 2.138681 2.602295 2.342920 23 H 3.211007 2.667518 2.164927 3.068484 2.603077 24 C 3.248734 3.296558 2.581154 2.722965 3.485962 25 H 4.190235 4.244450 3.507071 3.736158 4.283384 26 H 3.722210 3.749114 2.823945 2.534392 3.688601 27 C 2.509796 3.164915 3.150278 3.282642 4.205481 28 H 2.644589 3.326433 3.579733 3.990155 4.546094 29 H 3.398729 4.190259 4.126063 4.074341 5.190970 30 C 1.469287 2.449285 2.876833 2.804905 3.937620 31 H 2.053501 3.283735 3.929936 3.809128 4.965195 32 H 2.103540 2.713095 2.773122 2.286902 3.788076 33 C 1.470304 2.443520 3.831111 4.196422 4.545526 34 H 2.078007 3.229574 4.459429 4.823831 5.282812 35 H 2.097268 3.031146 4.387677 4.535354 5.071267 36 C 2.468114 2.765782 4.230684 4.862641 4.650719 37 H 3.400366 3.813357 5.298542 5.876880 5.696164 38 H 2.808627 2.997236 4.285550 5.083504 4.690326 39 C 2.817459 2.439780 3.797243 4.431329 3.895323 40 H 3.801248 3.262216 4.453418 5.204272 4.343335 41 H 3.221790 2.959605 4.285216 4.697452 4.367739 42 C 9.118833 7.995666 8.242561 8.926728 7.347084 43 H 9.917197 8.767568 8.918422 9.640508 7.993105 44 H 9.027736 8.003741 8.438394 9.169300 7.635111 45 H 9.545327 8.419387 8.652255 9.231367 7.736180 46 H 6.905255 5.605389 5.188229 5.895736 4.171580 21 22 23 24 25 21 C 0.000000 22 H 1.094493 0.000000 23 H 1.097409 1.757873 0.000000 24 C 1.530183 2.147376 2.170647 0.000000 25 H 2.150322 2.440161 2.489319 1.096089 0.000000 26 H 2.150661 2.455249 3.065942 1.098911 1.758011 27 C 2.580955 3.501304 2.864496 1.529907 2.152104 28 H 2.884173 3.851708 2.734437 2.175419 2.485174 29 H 3.504415 4.289564 3.848952 2.150935 2.462499 30 C 3.104133 4.097018 3.496687 2.560408 3.491147 31 H 4.164758 5.167067 4.464670 3.479299 4.288062 32 H 3.242459 4.062833 3.920231 2.714311 3.736535 33 C 4.422730 5.483668 4.292067 4.534279 5.361282 34 H 4.729901 5.823129 4.521700 4.561302 5.242300 35 H 5.191894 6.221503 5.212997 5.237757 6.143333 36 C 4.843969 5.825192 4.443619 5.335836 6.077980 37 H 5.926709 6.915234 5.503537 6.347132 7.068764 38 H 4.578380 5.532241 3.958744 5.109810 5.692161 39 C 4.758842 5.581354 4.474916 5.587760 6.424399 40 H 5.318673 6.040036 4.884164 6.307176 7.058878 41 H 5.451535 6.257410 5.334024 6.201300 7.126862 42 C 9.041143 9.062847 8.674185 10.515021 11.091028 43 H 9.591333 9.528633 9.179163 11.092115 11.588723 44 H 9.236622 9.375724 8.789917 10.664899 11.250824 45 H 9.578636 9.591573 9.313444 11.037705 11.679091 46 H 5.646552 5.346264 5.426046 7.174491 7.603494 26 27 28 29 30 26 H 0.000000 27 C 2.150085 0.000000 28 H 3.068075 1.097793 0.000000 29 H 2.442730 1.095879 1.761904 0.000000 30 C 2.822976 1.529505 2.150525 2.136042 0.000000 31 H 3.700828 2.167241 2.584181 2.359632 1.091430 32 H 2.546691 2.175656 3.061734 2.593229 1.095268 33 C 5.090817 3.508093 3.310694 4.235655 2.501161 34 H 5.195505 3.293861 2.904198 3.839858 2.584698 35 H 5.619467 4.183819 4.174317 4.779149 2.901841 36 C 6.029802 4.550921 4.133107 5.416023 3.791885 37 H 7.032310 5.437473 4.969153 6.209160 4.621817 38 H 5.953980 4.406979 3.775648 5.302261 4.018394 39 C 6.156825 5.151879 4.942825 6.126249 4.283853 40 H 6.943864 5.985991 5.669478 6.997528 5.268153 41 H 6.626439 5.709187 5.640992 6.614407 4.604177 42 C 10.975996 10.912460 10.731539 12.004402 10.439625 43 H 11.576677 11.571888 11.358293 12.665926 11.209075 44 H 11.195503 10.920427 10.658838 12.010592 10.410873 45 H 11.414508 11.433914 11.333311 12.514459 10.853137 46 H 7.552791 7.989376 7.966789 9.036268 7.885893 31 32 33 34 35 31 H 0.000000 32 H 1.752047 0.000000 33 C 2.453505 3.267472 0.000000 34 H 2.251734 3.543886 1.093152 0.000000 35 H 2.613518 3.418441 1.096150 1.771001 0.000000 36 C 3.930376 4.533039 1.520984 2.158366 2.172336 37 H 4.551302 5.370640 2.147597 2.554071 2.435881 38 H 4.260843 4.879740 2.154274 2.419430 3.065921 39 C 4.667835 4.737362 2.484171 3.432012 2.840406 40 H 5.689609 5.746739 3.446736 4.282331 3.854914 41 H 4.868880 4.894967 2.795690 3.826058 2.714208 42 C 11.161272 10.576239 9.269895 10.152068 9.606432 43 H 11.969375 11.364069 10.112652 10.953974 10.517500 44 H 11.054864 10.636210 9.007458 9.853866 9.331370 45 H 11.558759 10.902039 9.708023 10.648733 9.937843 46 H 8.845209 7.911813 7.640732 8.429005 8.220110 36 37 38 39 40 36 C 0.000000 37 H 1.092075 0.000000 38 H 1.095495 1.770725 0.000000 39 C 1.519566 2.158167 2.150261 0.000000 40 H 2.173608 2.561515 2.459425 1.091332 0.000000 41 H 2.169366 2.472817 3.066721 1.096396 1.769526 42 C 8.117151 8.438821 8.116887 6.828227 5.964593 43 H 8.941269 9.289039 8.841799 7.709018 6.822141 44 H 7.750529 7.947577 7.749552 6.546583 5.596139 45 H 8.624557 8.921989 8.744943 7.253332 6.463594 46 H 6.930427 7.728286 6.727130 5.781070 5.351225 41 42 43 44 45 41 H 0.000000 42 C 7.007819 0.000000 43 H 7.973683 1.094971 0.000000 44 H 6.721627 1.094777 1.776162 0.000000 45 H 7.278629 1.096510 1.778090 1.776959 0.000000 46 H 6.302047 4.140307 4.384550 4.784672 4.702215 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829145 -1.240824 0.887576 2 8 0 3.590759 1.336327 0.290233 3 8 0 3.024193 -1.879002 0.688422 4 8 0 1.178275 -1.628505 1.864901 5 6 0 3.754305 -1.667486 -0.526242 6 1 0 4.174897 -2.647307 -0.765645 7 6 0 4.880332 -0.641121 -0.391381 8 1 0 5.324519 -0.716260 0.609714 9 1 0 5.661768 -0.924784 -1.108617 10 6 0 4.496794 0.814016 -0.676234 11 1 0 4.021925 0.849011 -1.670767 12 8 0 1.480693 -0.386620 0.008469 13 1 0 -0.073869 0.454708 0.134860 14 1 0 2.787332 0.773100 0.290118 15 7 0 -0.988390 0.950620 0.213072 16 7 0 -3.287443 0.752608 0.376961 17 6 0 -2.076095 0.212601 0.272059 18 6 0 -1.909823 -1.281111 0.181082 19 1 0 -2.314730 -1.747810 1.086382 20 1 0 -0.837439 -1.483634 0.176139 21 6 0 -2.563432 -1.886119 -1.075630 22 1 0 -2.084818 -2.853345 -1.258160 23 1 0 -2.333023 -1.253026 -1.941892 24 6 0 -4.074140 -2.101102 -0.961592 25 1 0 -4.431149 -2.590964 -1.874823 26 1 0 -4.268508 -2.801010 -0.136999 27 6 0 -4.892418 -0.829866 -0.727079 28 1 0 -4.810613 -0.151899 -1.586625 29 1 0 -5.950273 -1.100965 -0.635441 30 6 0 -4.494402 -0.069474 0.538928 31 1 0 -5.285547 0.622690 0.832557 32 1 0 -4.354935 -0.757186 1.379888 33 6 0 -3.485079 2.208427 0.319292 34 1 0 -4.402929 2.391622 -0.245484 35 1 0 -3.634000 2.584110 1.338227 36 6 0 -2.307292 2.896830 -0.353250 37 1 0 -2.401487 3.978243 -0.233658 38 1 0 -2.309373 2.671807 -1.425383 39 6 0 -1.009400 2.406835 0.266799 40 1 0 -0.138280 2.779262 -0.274914 41 1 0 -0.924054 2.733496 1.309916 42 6 0 5.717508 1.721483 -0.683825 43 1 0 6.440336 1.399107 -1.440499 44 1 0 5.422245 2.752299 -0.904670 45 1 0 6.209872 1.705343 0.295793 46 1 0 3.055581 -1.385325 -1.319459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5779988 0.1477309 0.1273488 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1674.4310651188 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1674.3944339922 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 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 = 0.01757 SCF Done: E(RwB97XD) = -959.371444370 A.U. after 13 cycles Convg = 0.4084D-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 6 0.010837820 -0.010764784 0.010163537 2 8 -0.000754786 0.000655699 -0.001734151 3 8 -0.004166792 0.000245088 -0.002100477 4 8 -0.001390157 0.004683545 -0.004848648 5 6 -0.000095955 -0.000009573 0.000455639 6 1 -0.000395612 0.000088843 -0.000980081 7 6 -0.000055410 -0.000442097 0.000790209 8 1 -0.000091492 -0.000298584 -0.000146997 9 1 0.000083726 0.000273707 0.000192595 10 6 0.000529487 -0.000340981 -0.000928267 11 1 0.000255706 0.000491074 -0.000066749 12 8 -0.001728496 0.005251545 -0.005001117 13 1 0.003721173 0.003571564 -0.000858262 14 1 -0.000566388 0.001780350 0.005572972 15 7 -0.008800601 -0.002233251 0.000996090 16 7 -0.002323812 -0.000090353 0.000607527 17 6 0.005516688 -0.003462126 -0.002252671 18 6 -0.000768444 0.001034676 0.001356065 19 1 0.000212550 0.000104898 -0.000124437 20 1 0.000155419 -0.000305655 -0.000969619 21 6 0.000621845 0.000862070 -0.000205989 22 1 -0.000069483 -0.000174530 -0.000060936 23 1 -0.000073237 -0.000139862 0.000158579 24 6 0.000320824 -0.000401304 0.000355356 25 1 0.000001759 0.000165295 -0.000002795 26 1 -0.000069907 -0.000049930 -0.000046032 27 6 -0.000148563 0.000198570 -0.000050576 28 1 0.000001745 0.000035973 -0.000077126 29 1 -0.000039394 -0.000022612 -0.000069496 30 6 0.000385487 -0.000055455 -0.000137390 31 1 0.000246171 -0.000132772 0.000100046 32 1 -0.000189795 -0.000035090 0.000146419 33 6 -0.000044504 0.000277078 0.000005915 34 1 -0.000154096 -0.000042748 -0.000058123 35 1 -0.000046682 -0.000101410 0.000039993 36 6 0.000477446 -0.000178597 0.000256471 37 1 0.000224128 0.000141740 -0.000089792 38 1 -0.000119028 0.000249681 0.000026740 39 6 -0.000921090 -0.000023805 -0.000709445 40 1 -0.000061360 -0.000676806 0.000149635 41 1 0.000127803 -0.000102489 0.000190585 42 6 0.000375255 0.000368101 -0.000153784 43 1 0.000227764 -0.000048244 0.000023000 44 1 -0.000292379 0.000180662 -0.000053395 45 1 -0.000047857 -0.000164627 0.000030419 46 1 -0.000907477 -0.000362472 0.000108563 ------------------------------------------------------------------- Cartesian Forces: Max 0.010837820 RMS 0.002217657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009808460 RMS 0.001648394 Search for a local minimum. Step number 4 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 4.42D-04 DEPred=-1.95D-03 R=-2.27D-01 Trust test=-2.27D-01 RLast= 4.04D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56379. Iteration 1 RMS(Cart)= 0.08352000 RMS(Int)= 0.00523296 Iteration 2 RMS(Cart)= 0.00555966 RMS(Int)= 0.00013033 Iteration 3 RMS(Cart)= 0.00009934 RMS(Int)= 0.00012433 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58767 0.00303 0.00024 0.00000 0.00033 2.58799 R2 2.33677 0.00317 0.00035 0.00000 0.00035 2.33712 R3 2.40813 -0.00422 -0.00162 0.00000 -0.00169 2.40645 R4 2.69096 -0.00134 -0.00026 0.00000 -0.00030 2.69066 R5 1.85417 -0.00037 -0.00176 0.00000 -0.00204 1.85212 R6 2.70779 0.00258 0.00149 0.00000 0.00161 2.70940 R7 2.06513 0.00006 -0.00003 0.00000 -0.00003 2.06511 R8 2.89045 0.00021 0.00130 0.00000 0.00158 2.89203 R9 2.06752 -0.00056 0.00023 0.00000 0.00023 2.06776 R10 2.07452 0.00013 0.00017 0.00000 0.00017 2.07469 R11 2.07486 -0.00008 -0.00001 0.00000 -0.00001 2.07485 R12 2.89422 0.00287 0.00193 0.00000 0.00206 2.89628 R13 2.08369 -0.00003 0.00001 0.00000 0.00001 2.08370 R14 2.87443 -0.00006 0.00003 0.00000 0.00003 2.87446 R15 3.34886 -0.00247 -0.13190 0.00000 -0.13190 3.21695 R16 3.34411 0.00202 -0.00399 0.00000 -0.00428 3.33983 R17 1.97148 -0.00748 0.01682 0.00000 0.01682 1.98830 R18 2.48645 0.00485 0.00014 0.00000 0.00013 2.48658 R19 2.75401 -0.00071 0.00048 0.00000 0.00047 2.75447 R20 2.51410 -0.00114 0.00087 0.00000 0.00087 2.51497 R21 2.77655 0.00039 0.00032 0.00000 0.00033 2.77688 R22 2.77847 0.00026 -0.00002 0.00000 -0.00001 2.77846 R23 2.84534 -0.00092 -0.00156 0.00000 -0.00156 2.84378 R24 2.07123 0.00018 0.00042 0.00000 0.00042 2.07165 R25 2.06236 -0.00006 -0.00016 0.00000 -0.00016 2.06220 R26 2.91077 0.00018 0.00050 0.00000 0.00050 2.91127 R27 2.06829 0.00020 0.00025 0.00000 0.00025 2.06854 R28 2.07380 0.00011 0.00004 0.00000 0.00004 2.07385 R29 2.89163 -0.00005 0.00021 0.00000 0.00021 2.89184 R30 2.07131 -0.00011 -0.00002 0.00000 -0.00002 2.07129 R31 2.07664 0.00006 0.00001 0.00000 0.00001 2.07665 R32 2.89110 -0.00031 0.00028 0.00000 0.00029 2.89139 R33 2.07453 -0.00006 0.00000 0.00000 0.00000 2.07453 R34 2.07091 -0.00002 0.00009 0.00000 0.00009 2.07100 R35 2.89035 -0.00026 0.00028 0.00000 0.00028 2.89062 R36 2.06250 0.00006 0.00001 0.00000 0.00001 2.06252 R37 2.06976 -0.00009 -0.00014 0.00000 -0.00014 2.06962 R38 2.06576 -0.00016 -0.00014 0.00000 -0.00014 2.06561 R39 2.07142 -0.00011 0.00002 0.00000 0.00002 2.07144 R40 2.87424 -0.00042 -0.00031 0.00000 -0.00032 2.87392 R41 2.06372 0.00013 0.00032 0.00000 0.00032 2.06405 R42 2.07018 -0.00008 -0.00004 0.00000 -0.00004 2.07014 R43 2.87156 0.00018 0.00071 0.00000 0.00073 2.87229 R44 2.06232 0.00004 0.00034 0.00000 0.00034 2.06266 R45 2.07189 -0.00024 -0.00011 0.00000 -0.00011 2.07178 R46 2.06920 -0.00010 0.00004 0.00000 0.00004 2.06923 R47 2.06883 0.00007 -0.00007 0.00000 -0.00007 2.06875 R48 2.07210 -0.00004 0.00002 0.00000 0.00002 2.07213 A1 2.01329 -0.00062 0.00077 0.00000 0.00120 2.01449 A2 2.03835 0.00202 0.00070 0.00000 0.00145 2.03980 A3 2.22870 -0.00032 -0.00030 0.00000 0.00013 2.22883 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Maximum Force 0.009808 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.276929 0.001800 NO RMS Displacement 0.082708 0.001200 NO Predicted change in Energy=-6.650091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813081 -1.179167 -1.251140 2 8 0 -3.560175 1.086358 0.261908 3 8 0 -2.999588 -1.861168 -1.199907 4 8 0 -1.221822 -1.223233 -2.336507 5 6 0 -3.681427 -2.035783 0.049195 6 1 0 -4.097536 -3.044194 -0.015529 7 6 0 -4.813501 -1.033216 0.284519 8 1 0 -5.288945 -0.790872 -0.674938 9 1 0 -5.569759 -1.545985 0.893339 10 6 0 -4.440732 0.260520 1.016844 11 1 0 -3.948729 -0.016777 1.963875 12 8 0 -1.441987 -0.588888 -0.185541 13 1 0 0.002514 0.302984 -0.059309 14 1 0 -2.737248 0.578926 0.100962 15 7 0 0.882036 0.880350 -0.047867 16 7 0 3.183672 0.926658 -0.289907 17 6 0 2.022629 0.276287 -0.303966 18 6 0 1.978603 -1.200919 -0.587759 19 1 0 2.394561 -1.392269 -1.583837 20 1 0 0.926868 -1.489480 -0.625868 21 6 0 2.717001 -2.039878 0.472569 22 1 0 2.322600 -3.059400 0.415751 23 1 0 2.465290 -1.661191 1.471365 24 6 0 4.235636 -2.091655 0.291256 25 1 0 4.659457 -2.758030 1.051327 26 1 0 4.457832 -2.549407 -0.682762 27 6 0 4.943407 -0.737285 0.367534 28 1 0 4.837285 -0.300527 1.369102 29 1 0 6.015635 -0.888247 0.198445 30 6 0 4.445759 0.274702 -0.665939 31 1 0 5.170641 1.081421 -0.788352 32 1 0 4.333624 -0.194039 -1.649381 33 6 0 3.268022 2.333649 0.128472 34 1 0 4.190897 2.449485 0.702665 35 1 0 3.344515 2.962497 -0.766106 36 6 0 2.067771 2.727721 0.975222 37 1 0 2.073446 3.808605 1.132250 38 1 0 2.128789 2.241327 1.954893 39 6 0 0.789890 2.299310 0.272561 40 1 0 -0.087009 2.446080 0.905734 41 1 0 0.639941 2.871730 -0.650372 42 6 0 -5.673688 1.093539 1.332496 43 1 0 -6.375613 0.532580 1.958298 44 1 0 -5.388478 2.006403 1.865212 45 1 0 -6.186674 1.379535 0.406530 46 1 0 -2.954049 -2.012028 0.866295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.236395 0.000000 3 O 1.369507 3.337524 0.000000 4 O 1.236750 4.189733 2.204376 0.000000 5 C 2.432155 3.131727 1.433754 3.521572 0.000000 6 H 3.197467 4.174588 2.001947 4.119778 1.092807 7 C 3.373733 2.462505 2.485821 4.450398 1.530396 8 H 3.544632 2.718513 2.581140 4.414662 2.158307 9 H 4.341195 3.371403 3.329684 5.425922 2.125624 10 C 3.757792 1.423838 3.390050 4.879331 2.604976 11 H 4.030939 2.065084 3.783143 5.233053 2.795324 12 O 1.273437 2.737404 2.252500 2.253335 2.676509 13 H 2.629376 3.661913 3.872614 3.002327 4.364977 14 H 2.402739 0.980102 2.777615 3.389034 2.780442 15 N 3.599046 4.457762 4.889798 3.753553 5.416498 16 N 5.506906 6.768270 6.843448 5.312154 7.484693 17 C 4.210482 5.669580 5.531193 4.111720 6.164953 18 C 3.849339 6.052407 5.058956 3.647099 5.756617 19 H 4.226151 6.708893 5.428086 3.697744 6.324439 20 H 2.827469 5.249442 3.985565 2.759355 4.689407 21 C 4.922768 7.015745 5.958902 4.906337 6.412421 22 H 4.839180 7.198474 5.689622 4.848645 6.101680 23 H 5.094000 6.731867 6.086097 5.318504 6.320206 24 C 6.308613 8.418747 7.390884 6.119080 7.920959 25 H 7.048965 9.108504 8.033267 6.958625 8.431859 26 H 6.443987 8.854357 7.506946 6.062349 8.188230 27 C 6.961717 8.697572 8.173810 6.749670 8.727841 28 H 7.201739 8.582929 8.393568 7.162101 8.793277 29 H 7.967103 9.777486 9.174760 7.675870 9.765865 30 C 6.452075 8.100288 7.764036 6.095579 8.479440 31 H 7.355053 8.793761 8.693725 6.969347 9.422184 32 H 6.237873 8.222196 7.533747 5.691604 8.397513 33 C 6.329361 6.942465 7.657939 6.235883 8.209328 34 H 7.282323 7.882355 8.596778 7.212694 9.083950 35 H 6.632453 7.228518 7.981452 6.390457 8.660911 36 C 5.939821 5.905648 7.174066 6.115473 7.523415 37 H 6.757478 6.317105 7.957447 6.943376 8.273357 38 H 6.125093 6.046856 7.285842 6.453363 7.462169 39 C 4.604012 4.516020 5.817035 4.823125 6.231822 40 H 4.557834 3.785002 5.609744 5.026310 5.808666 41 H 4.773678 4.654115 5.995706 4.803950 6.576268 42 C 5.171523 2.369208 4.721670 6.216762 3.925382 43 H 5.835004 3.333332 5.205942 6.934681 4.183277 44 H 5.713402 2.599953 5.482687 6.741366 4.748811 45 H 5.331336 2.646765 4.820821 6.240867 4.250689 46 H 2.545387 3.214446 2.072202 3.725687 1.094209 6 7 8 9 10 6 H 0.000000 7 C 2.155613 0.000000 8 H 2.632819 1.097877 0.000000 9 H 2.288692 1.097961 1.763106 0.000000 10 C 3.479183 1.532648 2.164952 2.133873 0.000000 11 H 3.620144 2.145045 3.059206 2.472299 1.102647 12 O 3.620687 3.433001 3.883220 4.372473 3.340613 13 H 5.293007 5.009755 5.438295 5.947810 4.571908 14 H 3.871815 2.635056 2.998254 3.628529 1.960122 15 N 6.340286 6.017588 6.423956 6.956912 5.463484 16 N 8.298129 8.253839 8.653520 9.172600 7.764205 17 C 6.968874 6.985255 7.398349 7.899276 6.596956 18 C 6.375310 6.849939 7.279628 7.700031 6.776313 19 H 6.880099 7.454920 7.760415 8.342087 7.497765 20 H 5.294741 5.829993 6.255141 6.672132 5.879807 21 C 6.905419 7.599816 8.183640 8.312122 7.537985 22 H 6.434624 7.419339 8.016948 8.050332 7.558164 23 H 6.869806 7.401605 8.092727 8.056636 7.182806 24 C 8.393045 9.110830 9.661429 9.839005 9.018790 25 H 8.826380 9.659188 10.286904 10.301983 9.587819 26 H 8.595600 9.444157 9.904150 10.200173 9.485188 27 C 9.338481 9.761749 10.285459 10.557326 9.459349 28 H 9.448594 9.739139 10.342102 10.492096 9.301637 29 H 10.342636 10.830448 11.338686 11.624837 10.551069 30 C 9.188362 9.399358 9.792854 10.298390 9.044428 31 H 10.174334 10.261864 10.626443 11.184254 9.813822 32 H 9.048608 9.386910 9.690180 10.313591 9.181759 33 C 9.121040 8.756206 9.144932 9.682094 8.031934 34 H 9.969676 9.663501 10.112622 10.548485 8.910404 35 H 9.593114 9.144549 9.414496 10.126423 8.431469 36 C 8.503388 7.872333 8.320144 8.752321 6.960562 37 H 9.292969 8.461201 8.867126 9.335271 7.418675 38 H 8.401572 7.855455 8.434039 8.645129 6.925470 39 C 7.247273 6.519499 6.884709 7.457667 5.663041 40 H 6.861207 5.901791 6.327442 6.782129 4.872773 41 H 7.605582 6.772198 6.968999 7.775579 5.950737 42 C 4.628419 2.522154 2.780076 2.677825 1.521097 43 H 4.677493 2.773706 3.141067 2.470622 2.168898 44 H 5.541863 3.473970 3.779816 3.687391 2.160106 45 H 4.910399 2.778824 2.585761 3.029230 2.161710 46 H 1.774976 2.180389 3.052599 2.657040 2.719810 11 12 13 14 15 11 H 0.000000 12 O 3.351277 0.000000 13 H 4.450599 1.702337 0.000000 14 H 2.300651 1.767364 2.758283 0.000000 15 N 5.309259 2.752943 1.052161 3.634862 0.000000 16 N 7.539280 4.868726 3.249910 5.943988 2.314791 17 C 6.394224 3.572970 2.035052 4.786647 1.315839 18 C 6.560967 3.498113 2.538880 5.087380 2.413633 19 H 7.396997 4.161700 3.304537 5.749750 3.132369 20 H 5.713761 2.572241 2.094839 4.269934 2.439712 21 C 7.123826 4.453725 3.624961 6.061771 3.487934 22 H 7.140295 4.542807 4.112677 6.240078 4.220403 23 H 6.639751 4.377440 3.502315 5.827738 3.357706 24 C 8.607357 5.892457 4.876117 7.469225 4.493824 25 H 9.080092 6.592619 5.682467 8.170049 5.358633 26 H 9.170015 6.236884 5.326790 7.884787 4.995262 27 C 9.062975 6.411020 5.067227 7.797175 4.391360 28 H 8.810692 6.475285 5.077361 7.730147 4.364203 29 H 10.157005 7.473499 6.135397 8.875531 5.435296 30 C 8.801608 5.970102 4.484555 7.230234 3.667281 31 H 9.588728 6.846909 5.277027 7.973587 4.356706 32 H 9.037943 5.971299 4.640461 7.325190 3.953811 33 C 7.808630 5.551938 3.849988 6.256443 2.799304 34 H 8.598058 6.461424 4.767665 7.201405 3.738187 35 H 8.337882 5.988321 4.329151 6.589466 3.303787 36 C 6.686402 4.966454 3.348864 5.335716 2.421870 37 H 7.182738 5.782109 4.242399 5.885334 3.374435 38 H 6.483466 5.034086 3.512155 5.466164 2.723545 39 C 5.538891 3.678699 2.171501 3.928088 1.457605 40 H 4.700873 3.498268 2.352059 3.340313 2.073623 41 H 6.019440 4.065264 2.711849 4.150525 2.094568 42 C 2.146375 4.800239 5.897573 3.225552 6.702863 43 H 2.488291 5.494944 6.693576 4.085284 7.537846 44 H 2.485129 5.149361 5.972286 3.489884 6.651857 45 H 3.063236 5.170812 6.299366 3.554278 7.100868 46 H 2.484974 2.327664 3.867465 2.710310 4.890510 16 17 18 19 20 16 N 0.000000 17 C 1.330865 0.000000 18 C 2.463228 1.504863 0.000000 19 H 2.770266 2.135529 1.096270 0.000000 20 H 3.323215 2.102914 1.091268 1.755357 0.000000 21 C 3.098304 2.539642 1.540578 2.179947 2.171193 22 H 4.138606 3.425607 2.139935 2.604392 2.344715 23 H 3.211715 2.664877 2.165343 3.067830 2.606648 24 C 3.248783 3.295275 2.580752 2.719315 3.485926 25 H 4.189723 4.242258 3.506876 3.733516 4.284206 26 H 3.723016 3.749432 2.823832 2.531401 3.687057 27 C 2.509503 3.163730 3.149224 3.276198 4.205382 28 H 2.644377 3.324779 3.579396 3.984802 4.548063 29 H 3.398880 4.189588 4.124744 4.067277 5.190041 30 C 1.469459 2.450017 2.875835 2.797989 3.936565 31 H 2.054372 3.285247 3.929176 3.802442 4.964428 32 H 2.103930 2.715151 2.772539 2.280355 3.785728 33 C 1.470299 2.443511 3.829981 4.192542 4.546026 34 H 2.078149 3.230710 4.459247 4.818090 5.285294 35 H 2.096968 3.029304 4.385380 4.531566 5.068016 36 C 2.467714 2.765482 4.229074 4.861059 4.652949 37 H 3.400110 3.813472 5.297429 5.876167 5.698713 38 H 2.807181 2.995847 4.282137 5.079003 4.692960 39 C 2.816156 2.438166 3.795364 4.432713 3.896264 40 H 3.799415 3.259134 4.449480 5.204717 4.343085 41 H 3.222391 2.961106 4.287470 4.704438 4.370707 42 C 9.006268 7.910702 8.216415 8.932015 7.353538 43 H 9.828004 8.701380 8.903951 9.652343 8.005803 44 H 8.904613 7.913479 8.401063 9.166384 7.636116 45 H 9.407099 8.313521 8.620853 9.234829 7.739482 46 H 6.902485 5.601180 5.206076 5.915647 4.190599 21 22 23 24 25 21 C 0.000000 22 H 1.094626 0.000000 23 H 1.097432 1.757746 0.000000 24 C 1.530296 2.147495 2.170733 0.000000 25 H 2.150310 2.440426 2.488746 1.096078 0.000000 26 H 2.150558 2.454800 3.065847 1.098917 1.758192 27 C 2.581601 3.501882 2.865853 1.530058 2.152118 28 H 2.885258 3.852778 2.736462 2.175286 2.484336 29 H 3.504622 4.289479 3.850028 2.150628 2.462258 30 C 3.105170 4.098060 3.498286 2.561253 3.491723 31 H 4.165666 5.167940 4.466225 3.479684 4.288019 32 H 3.243958 4.064392 3.922023 2.715994 3.738187 33 C 4.421512 5.482822 4.290278 4.532780 5.358446 34 H 4.730718 5.824145 4.523967 4.559957 5.240165 35 H 5.191517 6.221281 5.211315 5.239901 6.144637 36 C 4.837784 5.819683 4.434718 5.328586 6.067626 37 H 5.920650 6.909772 5.494288 6.339984 7.057952 38 H 4.568588 5.523064 3.946730 5.097179 5.675763 39 C 4.752085 5.575436 4.464265 5.581585 6.415350 40 H 5.307912 6.029645 4.868659 6.297133 7.045062 41 H 5.449685 6.256697 5.327385 6.200877 7.123656 42 C 8.997858 9.056929 8.593648 10.460609 11.031207 43 H 9.565593 9.536283 9.122023 11.057317 11.550908 44 H 9.165732 9.339380 8.676867 10.578042 11.150032 45 H 9.537934 9.597499 9.232355 10.985764 11.626425 46 H 5.684770 5.398426 5.464287 7.213084 7.652204 26 27 28 29 30 26 H 0.000000 27 C 2.150044 0.000000 28 H 3.067831 1.097796 0.000000 29 H 2.441869 1.095925 1.761919 0.000000 30 C 2.824184 1.529653 2.150714 2.136380 0.000000 31 H 3.701642 2.166887 2.583701 2.359528 1.091437 32 H 2.549027 2.175983 3.062067 2.593366 1.095194 33 C 5.090971 3.506380 3.307663 4.234960 2.501483 34 H 5.194187 3.291517 2.902503 3.837233 2.582191 35 H 5.623833 4.186882 4.175500 4.784712 2.906375 36 C 6.025726 4.543658 4.122576 5.409643 3.790190 37 H 7.028789 5.430155 4.957809 6.202682 4.620587 38 H 5.944140 4.394760 3.760336 5.290267 4.013070 39 C 6.154388 5.146031 4.933858 6.121636 4.283130 40 H 6.937852 5.977337 5.657493 6.990011 5.266026 41 H 6.630691 5.707972 5.635528 6.614832 4.607499 42 C 10.953539 10.816921 10.603080 11.910240 10.347340 43 H 11.568811 11.500579 11.259232 12.595986 11.138008 44 H 11.144388 10.794383 10.494488 11.883219 10.301346 45 H 11.398626 11.329659 11.192713 12.412997 10.743346 46 H 7.591070 8.015208 7.992930 9.064444 7.895191 31 32 33 34 35 31 H 0.000000 32 H 1.751790 0.000000 33 C 2.455321 3.268864 0.000000 34 H 2.248250 3.541286 1.093076 0.000000 35 H 2.621770 3.423774 1.096161 1.771110 0.000000 36 C 3.930432 4.534237 1.520816 2.158557 2.171962 37 H 4.551798 5.372805 2.147109 2.552519 2.436241 38 H 4.257187 4.876792 2.154574 2.421508 3.066254 39 C 4.669022 4.740116 2.482555 3.431383 2.836328 40 H 5.689913 5.748116 3.445724 4.282725 3.851895 41 H 4.873550 4.903085 2.793374 3.823387 2.708570 42 C 11.049779 10.521204 9.107235 9.977240 9.445905 43 H 11.881133 11.323917 9.979570 10.812136 10.383052 44 H 10.926664 10.569464 8.835064 9.659828 9.170775 45 H 11.423889 10.834186 9.506784 10.436785 9.732647 46 H 8.849739 7.921104 7.625186 8.425090 8.190393 36 37 38 39 40 36 C 0.000000 37 H 1.092246 0.000000 38 H 1.095471 1.770921 0.000000 39 C 1.519950 2.159757 2.150872 0.000000 40 H 2.174219 2.564244 2.460166 1.091514 0.000000 41 H 2.168408 2.471925 3.066184 1.096337 1.769492 42 C 7.920126 8.211563 7.910970 6.659969 5.763894 43 H 8.779284 9.099522 8.674369 7.570171 6.657020 44 H 7.543741 7.711386 7.521471 6.387062 5.405505 45 H 8.383131 8.640407 8.502179 7.038209 6.212298 46 H 6.906212 7.695856 6.716496 5.740840 5.300585 41 42 43 44 45 41 H 0.000000 42 C 6.852419 0.000000 43 H 7.841862 1.094990 0.000000 44 H 6.589294 1.094738 1.776304 0.000000 45 H 7.067275 1.096523 1.777925 1.777029 0.000000 46 H 6.250451 4.154314 4.401659 4.803339 4.707861 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827527 -1.310109 0.925773 2 8 0 3.486566 1.367808 0.183747 3 8 0 3.050307 -1.895434 0.731471 4 8 0 1.212198 -1.686826 1.930265 5 6 0 3.772107 -1.677659 -0.488050 6 1 0 4.240700 -2.643209 -0.693867 7 6 0 4.853550 -0.599625 -0.385894 8 1 0 5.290607 -0.618269 0.621066 9 1 0 5.651792 -0.884039 -1.084060 10 6 0 4.429627 0.830562 -0.737837 11 1 0 3.977627 0.811456 -1.743402 12 8 0 1.452013 -0.459120 0.056033 13 1 0 -0.035214 0.365963 0.129156 14 1 0 2.688654 0.799061 0.162218 15 7 0 -0.944279 0.882658 0.246069 16 7 0 -3.250423 0.754755 0.399683 17 6 0 -2.056439 0.180060 0.275877 18 6 0 -1.939303 -1.313424 0.133059 19 1 0 -2.369367 -1.798000 1.017389 20 1 0 -0.874729 -1.553298 0.130002 21 6 0 -2.603814 -1.849477 -1.149303 22 1 0 -2.156085 -2.824405 -1.366695 23 1 0 -2.347826 -1.192081 -1.989932 24 6 0 -4.121491 -2.018862 -1.050449 25 1 0 -4.489001 -2.460619 -1.983816 26 1 0 -4.343086 -2.743633 -0.254697 27 6 0 -4.899754 -0.731780 -0.769729 28 1 0 -4.792182 -0.024527 -1.602422 29 1 0 -5.966122 -0.972610 -0.692826 30 6 0 -4.484294 -0.033209 0.526122 31 1 0 -5.254875 0.672164 0.842173 32 1 0 -4.371801 -0.756131 1.341094 33 6 0 -3.400574 2.217347 0.392085 34 1 0 -4.313522 2.449649 -0.162332 35 1 0 -3.533846 2.562483 1.423923 36 6 0 -2.202453 2.889042 -0.260764 37 1 0 -2.262955 3.968671 -0.106679 38 1 0 -2.212037 2.698308 -1.339460 39 6 0 -0.921389 2.336873 0.342754 40 1 0 -0.037996 2.696545 -0.187957 41 1 0 -0.826276 2.630106 1.394858 42 6 0 5.623035 1.773519 -0.756490 43 1 0 6.370097 1.445318 -1.486685 44 1 0 5.302176 2.786199 -1.021028 45 1 0 6.096041 1.807879 0.232169 46 1 0 3.065478 -1.455851 -1.293513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5711334 0.1492526 0.1290180 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1676.1187931050 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1676.0820580504 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01757 SCF Done: E(RwB97XD) = -959.372562907 A.U. after 12 cycles Convg = 0.8354D-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 6 0.003518051 -0.000811413 0.004786434 2 8 -0.000763942 0.000500038 -0.000236018 3 8 -0.002197192 -0.000767919 -0.000965787 4 8 0.000379078 0.001096820 -0.002246060 5 6 0.000339200 -0.000384409 0.000379614 6 1 -0.000242229 0.000034887 -0.000336191 7 6 0.000118798 -0.000126992 0.000177926 8 1 -0.000043505 -0.000165841 -0.000073143 9 1 -0.000094632 0.000246815 0.000062668 10 6 0.000621078 -0.000017952 -0.000648415 11 1 0.000257205 0.000238926 -0.000102717 12 8 -0.001749352 0.000651295 -0.000203383 13 1 0.008161147 0.005712641 -0.003581172 14 1 0.000123062 -0.000391934 0.001737902 15 7 -0.009617408 -0.003251954 0.002909527 16 7 -0.001946287 -0.000150943 0.000601045 17 6 0.004024351 -0.002583899 -0.002107747 18 6 -0.000357851 0.000481624 0.000911891 19 1 0.000085102 0.000138920 -0.000008020 20 1 -0.000105957 -0.000271184 -0.000628040 21 6 0.000416963 0.000544766 -0.000092411 22 1 -0.000091576 -0.000041176 -0.000131172 23 1 -0.000067247 -0.000066859 0.000091449 24 6 0.000197743 -0.000206252 0.000223391 25 1 0.000035404 0.000093265 -0.000029489 26 1 -0.000056720 -0.000044280 -0.000028024 27 6 -0.000158511 -0.000064978 0.000041467 28 1 -0.000004690 0.000095771 -0.000095153 29 1 -0.000050361 0.000005693 -0.000062117 30 6 0.000358929 0.000033980 -0.000017229 31 1 0.000159264 -0.000073515 0.000079687 32 1 -0.000148892 -0.000090205 0.000081356 33 6 -0.000043588 0.000165821 -0.000098979 34 1 -0.000111788 -0.000079478 0.000023832 35 1 0.000033493 -0.000062617 0.000040661 36 6 0.000371491 -0.000310229 0.000065980 37 1 0.000072458 0.000068787 -0.000084832 38 1 -0.000053575 0.000156796 -0.000000005 39 6 -0.000921982 0.000245117 -0.000491284 40 1 0.000006636 -0.000498338 0.000100715 41 1 0.000054663 -0.000159880 0.000094322 42 6 0.000038202 0.000046344 -0.000104741 43 1 0.000189887 -0.000033031 0.000012032 44 1 -0.000191271 0.000126676 -0.000020246 45 1 -0.000093600 -0.000029042 0.000052680 46 1 -0.000450047 -0.000000662 -0.000082203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009617408 RMS 0.001517575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009877244 RMS 0.000872019 Search for a local minimum. Step number 5 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00381 0.00443 0.00481 0.00537 Eigenvalues --- 0.00569 0.00618 0.00768 0.00960 0.00991 Eigenvalues --- 0.01233 0.01353 0.01515 0.01569 0.01789 Eigenvalues --- 0.01796 0.02618 0.02767 0.02987 0.03362 Eigenvalues --- 0.03440 0.03505 0.03545 0.03680 0.03859 Eigenvalues --- 0.04433 0.04481 0.04666 0.04733 0.04756 Eigenvalues --- 0.04765 0.04840 0.04977 0.05238 0.05276 Eigenvalues --- 0.05650 0.05690 0.05723 0.05730 0.05881 Eigenvalues --- 0.05885 0.06128 0.06413 0.06768 0.07201 Eigenvalues --- 0.07705 0.07841 0.08128 0.08169 0.08502 Eigenvalues --- 0.08590 0.08725 0.08947 0.09074 0.09297 Eigenvalues --- 0.09471 0.09610 0.09835 0.10681 0.11202 Eigenvalues --- 0.11900 0.12057 0.12466 0.12649 0.13199 Eigenvalues --- 0.14192 0.15630 0.15968 0.16000 0.16001 Eigenvalues --- 0.16002 0.16176 0.16541 0.17284 0.17886 Eigenvalues --- 0.19516 0.20247 0.21038 0.21865 0.22258 Eigenvalues --- 0.22394 0.23328 0.24556 0.24789 0.25096 Eigenvalues --- 0.26824 0.27387 0.28784 0.28867 0.29045 Eigenvalues --- 0.29057 0.29180 0.29388 0.29971 0.30263 Eigenvalues --- 0.31486 0.33374 0.33794 0.33882 0.33889 Eigenvalues --- 0.33934 0.33946 0.33986 0.34039 0.34055 Eigenvalues --- 0.34122 0.34132 0.34144 0.34152 0.34212 Eigenvalues --- 0.34238 0.34251 0.34259 0.34276 0.34362 Eigenvalues --- 0.34371 0.34459 0.34508 0.34539 0.34622 Eigenvalues --- 0.34641 0.34836 0.36685 0.40487 0.42168 Eigenvalues --- 0.46481 0.50333 0.50845 0.54540 0.60153 Eigenvalues --- 0.76527 0.872051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.11320941D-03 EMin= 2.36881166D-03 Quartic linear search produced a step of 0.02395. Iteration 1 RMS(Cart)= 0.08916833 RMS(Int)= 0.00299504 Iteration 2 RMS(Cart)= 0.01522934 RMS(Int)= 0.00075056 Iteration 3 RMS(Cart)= 0.00315037 RMS(Int)= 0.00017963 Iteration 4 RMS(Cart)= 0.00021934 RMS(Int)= 0.00017199 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00017199 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00230 0.00000 0.00602 0.00587 2.59386 R2 2.33712 0.00212 -0.00001 0.00239 0.00239 2.33951 R3 2.40645 -0.00216 0.00003 -0.00212 -0.00196 2.40448 R4 2.69066 -0.00107 0.00000 -0.00362 -0.00352 2.68715 R5 1.85212 0.00037 0.00003 0.00083 0.00129 1.85342 R6 2.70940 0.00065 -0.00002 0.00105 0.00081 2.71021 R7 2.06511 0.00008 0.00000 0.00030 0.00030 2.06541 R8 2.89203 -0.00008 -0.00002 0.00061 0.00014 2.89217 R9 2.06776 -0.00037 0.00000 -0.00134 -0.00134 2.06641 R10 2.07469 0.00005 0.00000 0.00004 0.00003 2.07472 R11 2.07485 -0.00002 0.00000 -0.00005 -0.00005 2.07480 R12 2.89628 0.00060 -0.00003 0.00028 0.00003 2.89631 R13 2.08370 -0.00003 0.00000 -0.00019 -0.00019 2.08351 R14 2.87446 0.00010 0.00000 0.00057 0.00057 2.87503 R15 3.21695 -0.00009 0.00244 0.08320 0.08564 3.30259 R16 3.33983 0.00036 0.00007 -0.00116 -0.00065 3.33919 R17 1.98830 -0.00988 -0.00031 -0.03324 -0.03355 1.95475 R18 2.48658 0.00324 0.00000 0.00609 0.00609 2.49267 R19 2.75447 -0.00069 -0.00001 -0.00190 -0.00190 2.75257 R20 2.51497 -0.00124 -0.00002 -0.00314 -0.00315 2.51182 R21 2.77688 0.00031 -0.00001 0.00087 0.00086 2.77774 R22 2.77846 0.00018 0.00000 -0.00012 -0.00013 2.77834 R23 2.84378 -0.00054 0.00003 -0.00149 -0.00146 2.84232 R24 2.07165 0.00002 -0.00001 -0.00024 -0.00025 2.07140 R25 2.06220 0.00020 0.00000 0.00010 0.00010 2.06230 R26 2.91127 -0.00002 -0.00001 -0.00035 -0.00035 2.91092 R27 2.06854 0.00008 0.00000 0.00013 0.00012 2.06867 R28 2.07385 0.00007 0.00000 0.00021 0.00021 2.07406 R29 2.89184 -0.00006 0.00000 -0.00006 -0.00007 2.89177 R30 2.07129 -0.00007 0.00000 -0.00017 -0.00017 2.07112 R31 2.07665 0.00004 0.00000 0.00012 0.00012 2.07677 R32 2.89139 -0.00020 -0.00001 -0.00052 -0.00053 2.89086 R33 2.07453 -0.00005 0.00000 -0.00018 -0.00018 2.07435 R34 2.07100 -0.00004 0.00000 -0.00018 -0.00018 2.07081 R35 2.89062 -0.00014 -0.00001 -0.00054 -0.00055 2.89007 R36 2.06252 0.00004 0.00000 0.00018 0.00018 2.06269 R37 2.06962 -0.00002 0.00000 0.00007 0.00007 2.06969 R38 2.06561 -0.00009 0.00000 -0.00019 -0.00019 2.06542 R39 2.07144 -0.00007 0.00000 -0.00025 -0.00025 2.07120 R40 2.87392 -0.00017 0.00001 -0.00052 -0.00051 2.87341 R41 2.06405 0.00005 -0.00001 0.00009 0.00009 2.06413 R42 2.07014 -0.00006 0.00000 -0.00020 -0.00020 2.06994 R43 2.87229 0.00012 -0.00001 0.00054 0.00052 2.87281 R44 2.06266 -0.00001 -0.00001 -0.00020 -0.00021 2.06246 R45 2.07178 -0.00018 0.00000 -0.00054 -0.00054 2.07124 R46 2.06923 -0.00010 0.00000 -0.00038 -0.00038 2.06885 R47 2.06875 0.00005 0.00000 0.00019 0.00019 2.06895 R48 2.07213 -0.00001 0.00000 -0.00001 -0.00001 2.07211 A1 2.01449 -0.00077 0.00000 -0.00491 -0.00474 2.00975 A2 2.03980 0.00169 0.00001 0.01119 0.01081 2.05062 A3 2.22883 -0.00088 0.00002 -0.00634 -0.00615 2.22269 A4 1.88183 -0.00220 0.00009 -0.01409 -0.01405 1.86778 A5 2.10048 0.00225 -0.00011 0.00836 0.00733 2.10780 A6 1.81508 -0.00034 0.00014 -0.00246 -0.00209 1.81299 A7 1.98883 -0.00069 -0.00011 -0.00414 -0.00500 1.98383 A8 1.90901 0.00094 -0.00010 0.00507 0.00523 1.91424 A9 1.90917 0.00041 0.00010 -0.00210 -0.00150 1.90766 A10 1.89376 0.00011 0.00002 0.00204 0.00199 1.89575 A11 1.94195 -0.00039 -0.00003 0.00156 0.00138 1.94333 A12 1.90770 -0.00081 0.00003 -0.00275 -0.00239 1.90531 A13 1.86380 0.00043 0.00007 0.00390 0.00445 1.86825 A14 2.03369 0.00078 -0.00017 0.00306 0.00155 2.03524 A15 1.86439 0.00008 0.00002 -0.00194 -0.00211 1.86228 A16 1.91407 0.00030 -0.00002 0.00075 0.00113 1.91520 A17 1.87213 -0.00082 0.00009 -0.00337 -0.00288 1.86925 A18 1.96781 0.00087 -0.00009 0.00224 0.00175 1.96956 A19 1.90212 -0.00081 0.00002 -0.00603 -0.00601 1.89611 A20 1.86887 0.00038 0.00002 0.00255 0.00283 1.87170 A21 1.88244 0.00037 -0.00002 0.00201 0.00200 1.88445 A22 1.94366 -0.00109 0.00004 -0.00182 -0.00158 1.94208 A23 1.89776 0.00025 0.00002 0.00085 0.00080 1.89857 A24 2.15577 -0.00299 -0.00095 -0.05093 -0.05188 2.10388 A25 3.07244 0.00379 0.00121 0.05680 0.05801 3.13045 A26 2.06072 0.00053 -0.00019 -0.00175 -0.00196 2.05877 A27 2.07572 -0.00107 0.00015 -0.00322 -0.00310 2.07262 A28 2.14657 0.00054 0.00006 0.00518 0.00521 2.15178 A29 2.12912 -0.00014 0.00000 -0.00160 -0.00160 2.12752 A30 2.11846 0.00053 0.00001 0.00245 0.00245 2.12092 A31 2.03545 -0.00039 0.00000 -0.00082 -0.00082 2.03463 A32 2.12918 -0.00114 -0.00003 -0.00443 -0.00449 2.12469 A33 2.05102 0.00071 0.00001 0.00445 0.00442 2.05544 A34 2.10275 0.00043 0.00002 -0.00032 -0.00032 2.10242 A35 1.90878 -0.00014 0.00000 -0.00395 -0.00395 1.90483 A36 1.86957 0.00025 -0.00003 0.00400 0.00396 1.87354 A37 1.97224 -0.00017 0.00003 -0.00003 0.00000 1.97224 A38 1.86272 -0.00020 0.00000 -0.00288 -0.00288 1.85985 A39 1.92671 0.00011 0.00003 -0.00057 -0.00055 1.92617 A40 1.91981 0.00015 -0.00003 0.00338 0.00333 1.92314 A41 1.87422 -0.00012 -0.00002 -0.00293 -0.00296 1.87127 A42 1.90557 -0.00005 0.00000 0.00061 0.00060 1.90617 A43 1.99602 0.00016 0.00002 0.00160 0.00163 1.99765 A44 1.86084 0.00002 0.00001 0.00002 0.00003 1.86087 A45 1.89642 -0.00005 0.00000 -0.00085 -0.00085 1.89557 A46 1.92530 0.00003 0.00000 0.00131 0.00131 1.92661 A47 1.89878 0.00014 0.00000 0.00152 0.00153 1.90030 A48 1.89628 -0.00002 0.00001 -0.00107 -0.00106 1.89522 A49 2.00777 -0.00020 -0.00001 -0.00067 -0.00068 2.00708 A50 1.85793 -0.00002 -0.00001 -0.00004 -0.00004 1.85788 A51 1.90151 0.00005 0.00000 0.00026 0.00026 1.90177 A52 1.89586 0.00007 0.00000 0.00003 0.00003 1.89590 A53 1.93150 0.00011 0.00001 0.00132 0.00133 1.93283 A54 1.89964 -0.00003 0.00001 -0.00007 -0.00005 1.89959 A55 1.98388 -0.00001 -0.00001 0.00029 0.00027 1.98416 A56 1.86518 0.00002 0.00000 0.00045 0.00045 1.86562 A57 1.89837 -0.00010 0.00000 -0.00139 -0.00139 1.89698 A58 1.88093 0.00000 0.00000 -0.00063 -0.00063 1.88030 A59 1.98237 -0.00003 0.00001 -0.00049 -0.00047 1.98190 A60 1.84543 0.00016 -0.00002 0.00182 0.00180 1.84724 A61 1.90894 -0.00007 -0.00001 -0.00103 -0.00104 1.90790 A62 1.92698 -0.00017 0.00001 -0.00091 -0.00090 1.92609 A63 1.93568 0.00004 -0.00001 -0.00067 -0.00068 1.93500 A64 1.85838 0.00008 0.00001 0.00151 0.00152 1.85990 A65 1.87478 -0.00017 -0.00001 -0.00138 -0.00137 1.87341 A66 1.89733 -0.00005 0.00001 0.00013 0.00013 1.89746 A67 1.94026 0.00029 0.00001 0.00195 0.00194 1.94221 A68 1.88492 0.00006 0.00000 0.00008 0.00007 1.88499 A69 1.92452 -0.00013 -0.00001 -0.00224 -0.00226 1.92226 A70 1.93993 -0.00001 0.00001 0.00135 0.00137 1.94130 A71 1.90961 0.00003 0.00001 -0.00073 -0.00072 1.90889 A72 1.91655 -0.00009 -0.00001 -0.00030 -0.00032 1.91624 A73 1.91038 0.00008 0.00004 0.00263 0.00267 1.91305 A74 1.88654 0.00000 0.00000 -0.00068 -0.00068 1.88586 A75 1.92811 -0.00006 -0.00003 -0.00025 -0.00027 1.92784 A76 1.91252 0.00004 -0.00001 -0.00072 -0.00073 1.91178 A77 1.89955 -0.00027 -0.00007 -0.00188 -0.00197 1.89758 A78 1.88516 -0.00008 0.00004 -0.00356 -0.00352 1.88164 A79 1.90907 -0.00003 0.00000 -0.00021 -0.00021 1.90887 A80 1.94912 0.00014 0.00000 0.00035 0.00033 1.94945 A81 1.93585 0.00016 0.00003 0.00262 0.00266 1.93851 A82 1.88415 0.00007 0.00000 0.00254 0.00254 1.88669 A83 1.93654 -0.00030 0.00000 -0.00280 -0.00280 1.93374 A84 1.92460 0.00034 0.00000 0.00262 0.00262 1.92721 A85 1.92496 0.00011 0.00001 0.00156 0.00156 1.92652 A86 1.89240 -0.00005 0.00000 -0.00073 -0.00074 1.89166 A87 1.89267 0.00004 0.00001 -0.00011 -0.00011 1.89256 A88 1.89159 -0.00016 0.00000 -0.00056 -0.00057 1.89102 D1 2.99187 0.00081 -0.00051 -0.00451 -0.00525 2.98662 D2 -0.13898 -0.00232 0.00068 0.00001 0.00013 -0.13885 D3 3.13918 0.00169 -0.00069 -0.00952 -0.01001 3.12916 D4 0.00984 -0.00188 0.00067 -0.00439 -0.00391 0.00593 D5 -1.05948 -0.00113 0.00070 -0.01328 -0.01239 -1.07187 D6 1.03012 -0.00066 0.00064 -0.01343 -0.01284 1.01728 D7 3.08004 -0.00058 0.00069 -0.01420 -0.01350 3.06654 D8 -2.48845 -0.00107 0.00021 -0.00017 -0.00044 -2.48889 D9 1.71750 -0.00098 0.00006 0.00618 0.00535 1.72285 D10 -0.46827 -0.00070 0.00025 0.00319 0.00312 -0.46515 D11 0.59039 -0.00050 0.00033 -0.02988 -0.02948 0.56091 D12 2.60121 -0.00058 0.00040 -0.03146 -0.03080 2.57041 D13 -1.59101 -0.00082 0.00046 -0.03093 -0.03017 -1.62118 D14 -1.43253 0.00008 0.00015 -0.02289 -0.02287 -1.45541 D15 0.57828 -0.00001 0.00022 -0.02447 -0.02419 0.55409 D16 2.66925 -0.00025 0.00029 -0.02394 -0.02356 2.64568 D17 2.75857 -0.00008 0.00009 -0.02505 -0.02524 2.73333 D18 -1.51381 -0.00017 0.00016 -0.02662 -0.02656 -1.54036 D19 0.57716 -0.00041 0.00022 -0.02609 -0.02593 0.55123 D20 1.15712 -0.00075 0.00013 -0.02870 -0.02891 1.12821 D21 -0.94382 -0.00052 0.00017 -0.02391 -0.02384 -0.96766 D22 -3.02479 -0.00043 0.00013 -0.02514 -0.02515 -3.04994 D23 -1.02106 -0.00051 0.00025 -0.02798 -0.02782 -1.04888 D24 -3.12199 -0.00029 0.00028 -0.02320 -0.02275 3.13844 D25 1.08022 -0.00019 0.00024 -0.02443 -0.02407 1.05615 D26 -3.03958 -0.00031 0.00019 -0.02424 -0.02434 -3.06392 D27 1.14267 -0.00009 0.00022 -0.01946 -0.01927 1.12340 D28 -0.93830 0.00001 0.00018 -0.02069 -0.02058 -0.95889 D29 -3.09168 0.00045 -0.00014 0.00943 0.00919 -3.08249 D30 -0.99466 0.00043 -0.00015 0.00841 0.00817 -0.98650 D31 1.09391 0.00052 -0.00015 0.01037 0.01012 1.10403 D32 1.03292 -0.00020 -0.00007 0.00606 0.00609 1.03901 D33 3.12994 -0.00022 -0.00007 0.00505 0.00506 3.13500 D34 -1.06468 -0.00013 -0.00008 0.00700 0.00702 -1.05766 D35 -1.03891 -0.00016 -0.00009 0.00415 0.00407 -1.03484 D36 1.05811 -0.00019 -0.00009 0.00313 0.00304 1.06115 D37 -3.13650 -0.00009 -0.00010 0.00509 0.00500 -3.13151 D38 0.70707 -0.00008 0.00142 -0.03377 -0.03235 0.67472 D39 -1.75468 -0.00012 -0.00047 -0.05171 -0.05220 -1.80688 D40 1.40625 -0.00008 -0.00105 -0.06339 -0.06442 1.34184 D41 -3.12317 0.00033 -0.00042 0.00313 0.00269 -3.12048 D42 -0.00499 0.00013 -0.00048 -0.01150 -0.01198 -0.01698 D43 -0.00176 0.00026 0.00019 0.01521 0.01540 0.01364 D44 3.11642 0.00007 0.00013 0.00059 0.00072 3.11715 D45 2.59188 -0.00009 0.00046 0.00783 0.00828 2.60016 D46 0.47272 -0.00006 0.00048 0.01065 0.01113 0.48385 D47 -1.57381 -0.00008 0.00046 0.00974 0.01020 -1.56362 D48 -0.52937 -0.00004 -0.00014 -0.00437 -0.00453 -0.53390 D49 -2.64853 -0.00001 -0.00012 -0.00156 -0.00169 -2.65022 D50 1.58812 -0.00003 -0.00015 -0.00246 -0.00262 1.58550 D51 -3.06650 -0.00024 0.00004 -0.01217 -0.01209 -3.07859 D52 0.09919 -0.00004 0.00010 0.00282 0.00292 0.10210 D53 0.09465 -0.00021 -0.00007 -0.01422 -0.01426 0.08039 D54 -3.02285 -0.00001 -0.00001 0.00077 0.00074 -3.02210 D55 -1.25112 -0.00007 -0.00005 -0.00486 -0.00491 -1.25603 D56 2.91644 0.00005 -0.00006 -0.00469 -0.00475 2.91169 D57 0.92160 -0.00009 -0.00005 -0.00689 -0.00695 0.91465 D58 1.87180 -0.00008 0.00006 -0.00287 -0.00281 1.86899 D59 -0.24383 0.00004 0.00005 -0.00269 -0.00264 -0.24648 D60 -2.23867 -0.00010 0.00005 -0.00490 -0.00484 -2.24352 D61 2.47068 -0.00003 -0.00007 0.00116 0.00110 2.47178 D62 -1.77703 -0.00008 -0.00008 0.00057 0.00051 -1.77652 D63 0.36378 0.00006 -0.00006 0.00363 0.00359 0.36736 D64 -0.65236 -0.00001 -0.00018 -0.00078 -0.00095 -0.65331 D65 1.38312 -0.00005 -0.00018 -0.00136 -0.00154 1.38158 D66 -2.75926 0.00009 -0.00017 0.00169 0.00154 -2.75772 D67 2.11428 0.00022 -0.00012 0.01784 0.01773 2.13201 D68 0.10181 0.00039 -0.00011 0.02109 0.02101 0.12282 D69 -2.01522 0.00013 -0.00006 0.01416 0.01411 -2.00111 D70 -1.05036 0.00001 -0.00018 0.00339 0.00320 -1.04716 D71 -3.06282 0.00017 -0.00017 0.00664 0.00647 -3.05635 D72 1.10333 -0.00008 -0.00012 -0.00030 -0.00043 1.10291 D73 2.76798 0.00014 0.00004 0.00177 0.00181 2.76979 D74 0.75689 0.00020 0.00005 0.00299 0.00304 0.75993 D75 -1.40949 0.00009 0.00004 -0.00038 -0.00034 -1.40984 D76 -1.37145 -0.00008 0.00009 -0.00382 -0.00373 -1.37519 D77 2.90064 -0.00002 0.00009 -0.00260 -0.00250 2.89813 D78 0.73426 -0.00013 0.00008 -0.00597 -0.00589 0.72837 D79 0.67962 -0.00017 0.00008 -0.00564 -0.00557 0.67405 D80 -1.33148 -0.00011 0.00009 -0.00442 -0.00433 -1.33581 D81 2.78533 -0.00022 0.00008 -0.00779 -0.00772 2.77761 D82 -3.08089 0.00000 0.00003 -0.00270 -0.00267 -3.08356 D83 -1.06498 0.00004 0.00003 -0.00251 -0.00248 -1.06746 D84 1.06401 -0.00003 0.00003 -0.00375 -0.00371 1.06030 D85 -0.98754 -0.00008 0.00002 -0.00601 -0.00599 -0.99354 D86 1.02837 -0.00005 0.00001 -0.00581 -0.00580 1.02257 D87 -3.12582 -0.00011 0.00002 -0.00705 -0.00703 -3.13286 D88 1.04648 -0.00007 0.00003 -0.00574 -0.00572 1.04077 D89 3.06239 -0.00003 0.00002 -0.00554 -0.00552 3.05687 D90 -1.09180 -0.00010 0.00003 -0.00678 -0.00676 -1.09855 D91 1.12326 0.00004 -0.00003 0.00363 0.00360 1.12686 D92 -3.11521 0.00011 -0.00002 0.00490 0.00488 -3.11033 D93 -1.01890 0.00009 -0.00002 0.00424 0.00422 -1.01469 D94 -1.01355 -0.00004 -0.00003 0.00191 0.00188 -1.01167 D95 1.03117 0.00003 -0.00001 0.00317 0.00316 1.03433 D96 3.12747 0.00001 -0.00002 0.00252 0.00250 3.12997 D97 -3.03070 -0.00008 -0.00002 0.00180 0.00178 -3.02893 D98 -0.98599 0.00000 -0.00001 0.00307 0.00306 -0.98293 D99 1.11032 -0.00003 -0.00002 0.00241 0.00239 1.11271 D100 1.38821 0.00000 0.00001 0.00119 0.00120 1.38941 D101 -2.82566 0.00006 0.00001 0.00256 0.00256 -2.82309 D102 -0.77001 0.00008 0.00002 0.00344 0.00346 -0.76655 D103 -0.77207 -0.00007 0.00001 0.00032 0.00034 -0.77173 D104 1.29725 0.00000 0.00001 0.00169 0.00170 1.29895 D105 -2.93028 0.00001 0.00002 0.00258 0.00260 -2.92769 D106 -2.78813 -0.00004 0.00001 0.00085 0.00086 -2.78726 D107 -0.71881 0.00002 0.00001 0.00222 0.00223 -0.71658 D108 1.33684 0.00004 0.00002 0.00310 0.00312 1.33996 D109 -2.98087 -0.00013 0.00006 0.00364 0.00370 -2.97717 D110 1.23439 -0.00009 0.00006 0.00509 0.00515 1.23955 D111 -0.86581 -0.00014 0.00005 0.00452 0.00459 -0.86122 D112 1.22497 -0.00002 0.00007 0.00557 0.00564 1.23061 D113 -0.84295 0.00002 0.00007 0.00702 0.00709 -0.83586 D114 -2.94315 -0.00002 0.00006 0.00645 0.00652 -2.93662 D115 -0.86483 0.00000 0.00007 0.00607 0.00615 -0.85868 D116 -2.93275 0.00004 0.00008 0.00753 0.00760 -2.92515 D117 1.25023 -0.00001 0.00007 0.00696 0.00704 1.25727 D118 0.93199 -0.00014 0.00001 -0.00611 -0.00610 0.92589 D119 3.01161 -0.00032 0.00002 -0.01152 -0.01151 3.00010 D120 -1.16906 -0.00002 0.00004 -0.00626 -0.00622 -1.17528 D121 3.03582 -0.00008 0.00003 -0.00549 -0.00545 3.03037 D122 -1.16774 -0.00027 0.00004 -0.01090 -0.01086 -1.17860 D123 0.93477 0.00003 0.00006 -0.00564 -0.00557 0.92920 D124 -1.17067 -0.00010 0.00001 -0.00692 -0.00691 -1.17759 D125 0.90895 -0.00028 0.00001 -0.01234 -0.01233 0.89662 D126 3.01146 0.00001 0.00004 -0.00707 -0.00703 3.00443 Item Value Threshold Converged? Maximum Force 0.009877 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.395904 0.001800 NO RMS Displacement 0.106637 0.001200 NO Predicted change in Energy=-5.861870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835228 -1.040974 -1.301360 2 8 0 -3.591348 1.056285 0.455698 3 8 0 -3.008548 -1.752713 -1.272775 4 8 0 -1.262976 -1.013730 -2.398840 5 6 0 -3.672297 -2.023546 -0.030615 6 1 0 -4.066074 -3.035007 -0.158908 7 6 0 -4.827204 -1.065475 0.270437 8 1 0 -5.294826 -0.756697 -0.673682 9 1 0 -5.583174 -1.636931 0.824879 10 6 0 -4.491664 0.171681 1.110621 11 1 0 -4.027972 -0.170902 2.050426 12 8 0 -1.447275 -0.504136 -0.214948 13 1 0 0.044536 0.404368 -0.156397 14 1 0 -2.759539 0.559121 0.304490 15 7 0 0.925213 0.946421 -0.132174 16 7 0 3.231102 0.918920 -0.314594 17 6 0 2.054679 0.301314 -0.351429 18 6 0 1.978800 -1.180411 -0.598461 19 1 0 2.425989 -1.405539 -1.573580 20 1 0 0.922436 -1.444276 -0.672309 21 6 0 2.658034 -2.010505 0.507156 22 1 0 2.236833 -3.019798 0.459547 23 1 0 2.382054 -1.601089 1.487367 24 6 0 4.179778 -2.109968 0.380272 25 1 0 4.559668 -2.764880 1.172714 26 1 0 4.420442 -2.602265 -0.572345 27 6 0 4.922242 -0.773830 0.441035 28 1 0 4.798383 -0.304662 1.425657 29 1 0 5.994295 -0.958411 0.308855 30 6 0 4.484841 0.221498 -0.634581 31 1 0 5.237255 1.002638 -0.757594 32 1 0 4.386320 -0.273031 -1.606831 33 6 0 3.344989 2.333222 0.070587 34 1 0 4.252775 2.435292 0.670672 35 1 0 3.468987 2.935870 -0.836453 36 6 0 2.134407 2.786281 0.871387 37 1 0 2.168122 3.870841 0.996679 38 1 0 2.155553 2.328825 1.866430 39 6 0 0.861674 2.374147 0.149319 40 1 0 -0.024974 2.554951 0.759508 41 1 0 0.746061 2.925274 -0.791011 42 6 0 -5.743998 0.968506 1.444371 43 1 0 -6.456350 0.355740 2.006181 44 1 0 -5.489384 1.844486 2.049768 45 1 0 -6.232864 1.314096 0.525717 46 1 0 -2.941495 -2.033972 0.782748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.251109 0.000000 3 O 1.372614 3.349291 0.000000 4 O 1.238013 4.225478 2.204799 0.000000 5 C 2.440300 3.119040 1.434181 3.526052 0.000000 6 H 3.202817 4.164346 2.000835 4.118278 1.092966 7 C 3.379803 2.462423 2.482198 4.453249 1.530471 8 H 3.527550 2.732076 2.564767 4.392954 2.156627 9 H 4.350076 3.370027 3.322989 5.426311 2.129035 10 C 3.787458 1.421977 3.403455 4.913852 2.606300 11 H 4.098735 2.059075 3.819034 5.305802 2.808830 12 O 1.272397 2.735276 2.261751 2.250120 2.700612 13 H 2.633147 3.744237 3.901361 2.957895 4.441332 14 H 2.448144 0.980787 2.809688 3.467211 2.759635 15 N 3.596772 4.555984 4.905178 3.710544 5.474314 16 N 5.521104 6.867171 6.854849 5.317514 7.509704 17 C 4.223207 5.753178 5.541134 4.114373 6.189196 18 C 3.880763 6.094310 5.065162 3.711908 5.741797 19 H 4.285438 6.810793 5.453916 3.800400 6.320741 20 H 2.857108 5.281994 3.988524 2.818210 4.675349 21 C 4.939648 6.961511 5.945146 4.981235 6.353146 22 H 4.857799 7.112114 5.667492 4.944022 6.012536 23 H 5.086865 6.618725 6.058050 5.360396 6.256030 24 C 6.336475 8.391737 7.384593 6.208766 7.863293 25 H 7.070190 9.030752 8.017655 7.051646 8.352414 26 H 6.488643 8.867392 7.510141 6.177441 8.131470 27 C 6.983603 8.708086 8.172685 6.810240 8.697721 28 H 7.209964 8.554566 8.386093 7.202058 8.765142 29 H 7.993812 9.796179 9.175165 7.746139 9.731020 30 C 6.479329 8.192095 7.775325 6.138062 8.481975 31 H 7.381872 8.911744 8.709227 7.000888 9.437500 32 H 6.276201 8.346514 7.548849 5.752431 8.395836 33 C 6.332621 7.063402 7.672478 6.207536 8.260385 34 H 7.282658 7.967317 8.604835 7.193134 9.120296 35 H 6.645760 7.419625 8.008224 6.358606 8.731730 36 C 5.926780 5.995828 7.186786 6.056128 7.593804 37 H 6.740454 6.433186 7.973248 6.867388 8.361197 38 H 6.108746 6.052801 7.292565 6.407148 7.517031 39 C 4.587026 4.654034 5.833691 4.741832 6.318938 40 H 4.522707 3.880377 5.620308 4.923748 5.906767 41 H 4.759689 4.884724 6.017703 4.705008 6.677643 42 C 5.182233 2.370460 4.719174 6.227285 3.926818 43 H 5.851958 3.332116 5.204274 6.946279 4.190524 44 H 5.736619 2.600934 5.489415 6.769197 4.753048 45 H 5.312605 2.654991 4.799595 6.218649 4.243331 46 H 2.559957 3.174738 2.075760 3.739094 1.093499 6 7 8 9 10 6 H 0.000000 7 C 2.154696 0.000000 8 H 2.639228 1.097896 0.000000 9 H 2.285617 1.097934 1.761716 0.000000 10 C 3.475008 1.532661 2.165801 2.131694 0.000000 11 H 3.617417 2.146484 3.060857 2.463708 1.102546 12 O 3.642328 3.460436 3.883024 4.412496 3.388535 13 H 5.359703 5.106512 5.488573 6.066376 4.715569 14 H 3.852210 2.629773 3.019251 3.614742 1.949414 15 N 6.384781 6.107382 6.471686 7.067443 5.611356 16 N 8.300997 8.319637 8.696440 9.247823 7.888645 17 C 6.973644 7.043801 7.432258 7.967264 6.708875 18 C 6.338236 6.862207 7.286345 7.708292 6.827593 19 H 6.841297 7.491652 7.800115 8.363781 7.585940 20 H 5.261106 5.838717 6.255166 6.678446 5.924748 21 C 6.834243 7.548371 8.137223 8.255787 7.499620 22 H 6.333194 7.331831 7.945547 7.949735 7.475433 23 H 6.807694 7.330839 8.019827 7.992811 7.108632 24 C 8.315075 9.068006 9.628617 9.784511 8.996290 25 H 8.732102 9.582037 10.225117 10.211292 9.515979 26 H 8.507593 9.412276 9.889531 10.146745 9.484344 27 C 9.287770 9.755299 10.277712 10.547798 9.484934 28 H 9.409795 9.724469 10.319129 10.483921 9.307585 29 H 10.283097 10.822097 11.333593 11.608809 10.577111 30 C 9.162382 9.444021 9.828544 10.341601 9.144718 31 H 10.159376 10.326048 10.678343 11.249587 9.941458 32 H 9.009326 9.436160 9.738033 10.352016 9.295209 33 C 9.153928 8.853011 9.205864 9.800161 8.195551 34 H 9.990777 9.739690 10.156415 10.646721 9.043379 35 H 9.637821 9.277001 9.511360 10.276777 8.648920 36 C 8.567081 7.978796 8.374571 8.895394 7.127285 37 H 9.375037 8.592393 8.938669 9.510397 7.619023 38 H 8.460575 7.926371 8.454630 8.757851 7.029226 39 C 7.323705 6.648985 6.955718 7.621102 5.867980 40 H 6.958564 6.033911 6.386892 6.962021 5.074897 41 H 7.686427 6.936428 7.075521 7.967687 6.215485 42 C 4.627532 2.521054 2.768435 2.682897 1.521400 43 H 4.679551 2.772504 3.125432 2.475611 2.167002 44 H 5.541978 3.474532 3.771099 3.691804 2.162341 45 H 4.906974 2.775501 2.570342 3.036471 2.163100 46 H 1.775800 2.180905 3.048079 2.671681 2.715773 11 12 13 14 15 11 H 0.000000 12 O 3.450067 0.000000 13 H 4.667582 1.747657 0.000000 14 H 2.278190 1.767022 2.845910 0.000000 15 N 5.526862 2.782026 1.034408 3.730694 0.000000 16 N 7.712016 4.891035 3.231717 6.033283 2.313257 17 C 6.556717 3.595978 2.022210 4.865531 1.319064 18 C 6.642065 3.513178 2.539355 5.127685 2.418860 19 H 7.504090 4.202450 3.309908 5.854634 3.140334 20 H 5.791486 2.590091 2.110535 4.304030 2.450957 21 C 7.104119 4.432172 3.619708 5.999513 3.486377 22 H 7.063631 4.511779 4.112233 6.147880 4.219168 23 H 6.591730 4.331852 3.491104 5.701025 3.351882 24 C 8.597473 5.881896 4.869304 7.435314 4.494030 25 H 9.013693 6.566577 5.674248 8.085393 5.355909 26 H 9.174211 6.241793 5.325543 7.894006 5.000355 27 C 9.113726 6.408884 5.053424 7.797767 4.389086 28 H 8.849451 6.460621 5.060107 7.689299 4.358153 29 H 10.202896 7.473801 6.121541 8.884398 5.433092 30 C 8.934833 5.991047 4.469722 7.312790 3.667272 31 H 9.752262 6.873701 5.261530 8.079198 4.357524 32 H 9.175308 6.001798 4.627496 7.443717 3.954863 33 C 8.034361 5.576551 3.829490 6.361400 2.796363 34 H 8.790150 6.474190 4.745311 7.268195 3.732823 35 H 8.613391 6.032375 4.312522 6.763522 3.305254 36 C 6.936136 4.983515 3.331278 5.406693 2.419581 37 H 7.472460 5.803409 4.225593 5.977329 3.372145 38 H 6.672217 5.033704 3.500251 5.452490 2.723820 39 C 5.830963 3.707891 2.154347 4.053589 1.456598 40 H 5.012060 3.511484 2.338530 3.415879 2.070102 41 H 6.360147 4.111378 2.692553 4.368986 2.093327 42 C 2.147161 4.835684 6.032233 3.220857 6.853054 43 H 2.485222 5.546498 6.851323 4.074743 7.707720 44 H 2.489481 5.194575 6.129060 3.485715 6.834796 45 H 3.064556 5.172661 6.379548 3.561308 7.197644 46 H 2.501693 2.359764 3.967855 2.643098 4.967017 16 17 18 19 20 16 N 0.000000 17 C 1.329197 0.000000 18 C 2.460900 1.504091 0.000000 19 H 2.763396 2.131870 1.096137 0.000000 20 H 3.323040 2.105237 1.091323 1.753414 0.000000 21 C 3.095999 2.538841 1.540391 2.179287 2.173489 22 H 4.135379 3.423543 2.137594 2.602925 2.343290 23 H 3.212225 2.665987 2.165702 3.067502 2.611375 24 C 3.249152 3.296318 2.581917 2.718369 3.487312 25 H 4.188980 4.242585 3.508345 3.733969 4.286906 26 H 3.725548 3.751854 2.825591 2.532285 3.686052 27 C 2.509249 3.163361 3.147969 3.269405 4.205649 28 H 2.642347 3.324629 3.579671 3.979398 4.552269 29 H 3.398279 4.188491 4.122706 4.059100 5.188690 30 C 1.469916 2.447904 2.871740 2.787084 3.932806 31 H 2.056188 3.284146 3.925373 3.790562 4.961081 32 H 2.103605 2.709697 2.763385 2.264194 3.774075 33 C 1.470233 2.443695 3.828800 4.186428 4.548643 34 H 2.077005 3.229579 4.455891 4.808928 5.286380 35 H 2.096906 3.029257 4.384183 4.525376 5.069275 36 C 2.469074 2.770686 4.233121 4.861506 4.663635 37 H 3.400470 3.817301 5.300514 5.874768 5.708566 38 H 2.810961 3.006639 4.292047 5.084513 4.711907 39 C 2.819058 2.443491 3.800267 4.438636 3.906293 40 H 3.798990 3.261597 4.451081 5.209223 4.352184 41 H 3.229219 2.964942 4.291080 4.710681 4.374719 42 C 9.145973 8.030529 8.272401 9.027337 7.398864 43 H 9.977469 8.831699 8.960786 9.737184 8.053624 44 H 9.082607 8.065979 8.481562 9.292171 7.703057 45 H 9.509413 8.395146 8.655506 9.315536 7.761585 46 H 6.929984 5.630424 5.181276 5.895515 4.170719 21 22 23 24 25 21 C 0.000000 22 H 1.094691 0.000000 23 H 1.097543 1.757907 0.000000 24 C 1.530260 2.146883 2.171734 0.000000 25 H 2.151339 2.443185 2.489060 1.095989 0.000000 26 H 2.149786 2.450976 3.065908 1.098979 1.758141 27 C 2.580770 3.500877 2.869098 1.529775 2.151998 28 H 2.886978 3.855758 2.742841 2.175922 2.484681 29 H 3.503835 4.288420 3.853597 2.150269 2.463278 30 C 3.102035 4.093489 3.499457 2.561000 3.491470 31 H 4.163052 5.163715 4.468939 3.478694 4.287121 32 H 3.236468 4.054003 3.918531 2.713959 3.737009 33 C 4.419328 5.480339 4.291073 4.531524 5.355443 34 H 4.725997 5.819502 4.523158 4.555112 5.233356 35 H 5.189369 6.218344 5.212059 5.238905 6.142059 36 C 4.839009 5.821568 4.437317 5.328977 6.065318 37 H 5.921982 6.911883 5.498050 6.340094 7.055726 38 H 4.574921 5.531156 3.954645 5.099905 5.675107 39 C 4.751856 5.575119 4.461438 5.583050 6.413431 40 H 5.301472 6.023585 4.857596 6.291679 7.034933 41 H 5.450027 6.255412 5.324983 6.206124 7.125845 42 C 8.963650 8.976085 8.522757 10.444646 10.962550 43 H 9.535104 9.452924 9.067290 11.038592 11.479791 44 H 9.144454 9.267388 8.610913 10.579112 11.090488 45 H 9.492175 9.514346 9.145485 10.962138 11.555752 46 H 5.606357 5.281230 5.387398 7.133042 7.546771 26 27 28 29 30 26 H 0.000000 27 C 2.149865 0.000000 28 H 3.068198 1.097698 0.000000 29 H 2.440448 1.095828 1.762056 0.000000 30 C 2.825183 1.529361 2.149356 2.135581 0.000000 31 H 3.700923 2.166052 2.582292 2.357146 1.091531 32 H 2.548855 2.175263 3.060520 2.593296 1.095233 33 C 5.092052 3.504101 3.302574 4.232073 2.501180 34 H 5.191357 3.286241 2.893965 3.831582 2.580392 35 H 5.625474 4.183993 4.169590 4.780621 2.905259 36 C 6.028827 4.542204 4.117999 5.407208 3.790857 37 H 7.031065 5.428340 4.953495 6.199546 4.620162 38 H 5.949201 4.394631 3.756871 5.288468 4.015154 39 C 6.160382 5.146171 4.929781 6.121699 4.286694 40 H 6.937754 5.971361 5.646762 6.984154 5.265636 41 H 6.640977 5.713300 5.636259 6.620927 4.616639 42 C 10.960538 10.854082 10.618997 11.949474 10.464665 43 H 11.563010 11.541143 11.289029 12.634337 11.256168 44 H 11.173796 10.855669 10.528367 11.948301 10.455859 45 H 11.403357 11.349141 11.185647 12.438438 10.835556 46 H 7.507153 7.971392 7.956731 9.012755 7.889641 31 32 33 34 35 31 H 0.000000 32 H 1.752891 0.000000 33 C 2.457032 3.269657 0.000000 34 H 2.249809 3.541168 1.092975 0.000000 35 H 2.621140 3.425205 1.096030 1.770968 0.000000 36 C 3.932254 4.535644 1.520543 2.156609 2.172601 37 H 4.552322 5.373112 2.146377 2.552030 2.434500 38 H 4.259244 4.879499 2.154026 2.416508 3.065809 39 C 4.674317 4.744971 2.484900 3.431488 2.843477 40 H 5.692304 5.749483 3.446800 4.280344 3.860046 41 H 4.885536 4.913878 2.801304 3.830619 2.723326 42 C 11.199898 10.652445 9.292977 10.133387 9.692872 43 H 12.033176 11.446078 10.184459 10.990609 10.641897 44 H 11.119837 10.741700 9.066541 9.857008 9.474904 45 H 11.545888 10.946863 9.642667 10.546408 9.930336 46 H 8.859210 7.906192 7.687616 8.470207 8.271362 36 37 38 39 40 36 C 0.000000 37 H 1.092293 0.000000 38 H 1.095365 1.770434 0.000000 39 C 1.520226 2.159841 2.150499 0.000000 40 H 2.174617 2.568557 2.455832 1.091405 0.000000 41 H 2.170343 2.472284 3.066661 1.096051 1.770803 42 C 8.105670 8.439527 8.026924 6.876619 5.974369 43 H 8.999800 9.367847 8.836146 7.815074 6.910378 44 H 7.771599 7.990776 7.662458 6.650427 5.659444 45 H 8.502826 8.794050 8.555275 7.183165 6.335004 46 H 7.000534 7.811579 6.796195 5.856351 5.437357 41 42 43 44 45 41 H 0.000000 42 C 7.137699 0.000000 43 H 8.142575 1.094787 0.000000 44 H 6.936779 1.094840 1.775750 0.000000 45 H 7.282518 1.096516 1.777686 1.776740 0.000000 46 H 6.377218 4.160124 4.422863 4.810354 4.701992 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841541 -1.185386 1.030823 2 8 0 3.518991 1.393838 -0.019640 3 8 0 3.055907 -1.803253 0.864616 4 8 0 1.236762 -1.484407 2.068853 5 6 0 3.770882 -1.694764 -0.373898 6 1 0 4.220896 -2.682233 -0.504156 7 6 0 4.874355 -0.634413 -0.355371 8 1 0 5.294666 -0.569238 0.656788 9 1 0 5.679278 -0.996193 -1.008573 10 6 0 4.489731 0.765346 -0.847094 11 1 0 4.075250 0.666699 -1.863991 12 8 0 1.453993 -0.395066 0.112022 13 1 0 -0.087438 0.419590 0.232980 14 1 0 2.714541 0.833312 -0.044414 15 7 0 -0.998056 0.903227 0.315876 16 7 0 -3.302464 0.712046 0.381554 17 6 0 -2.092586 0.167165 0.303684 18 6 0 -1.934932 -1.320461 0.147462 19 1 0 -2.396151 -1.822810 1.005622 20 1 0 -0.867220 -1.541235 0.194730 21 6 0 -2.530267 -1.853832 -1.169313 22 1 0 -2.050655 -2.816039 -1.375417 23 1 0 -2.250815 -1.181486 -1.990567 24 6 0 -4.046328 -2.059938 -1.141519 25 1 0 -4.362717 -2.494514 -2.096629 26 1 0 -4.284746 -2.802749 -0.367476 27 6 0 -4.865770 -0.796000 -0.874711 28 1 0 -4.741566 -0.072626 -1.690949 29 1 0 -5.928182 -1.062864 -0.844657 30 6 0 -4.520791 -0.107758 0.446750 31 1 0 -5.322141 0.572394 0.741151 32 1 0 -4.421225 -0.841038 1.254167 33 6 0 -3.489933 2.170274 0.385059 34 1 0 -4.384235 2.385124 -0.205414 35 1 0 -3.676516 2.498404 1.414039 36 6 0 -2.285863 2.882892 -0.210291 37 1 0 -2.381110 3.957859 -0.041539 38 1 0 -2.250258 2.710877 -1.291479 39 6 0 -1.012345 2.355225 0.430651 40 1 0 -0.120682 2.738345 -0.068670 41 1 0 -0.957730 2.636818 1.488502 42 6 0 5.701077 1.684374 -0.898941 43 1 0 6.465183 1.282682 -1.572249 44 1 0 5.412054 2.677471 -1.257968 45 1 0 6.141115 1.792889 0.099527 46 1 0 3.066191 -1.521585 -1.191919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5694921 0.1464889 0.1284323 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1672.0920491623 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1672.0554616436 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01758 SCF Done: E(RwB97XD) = -959.372925915 A.U. after 12 cycles Convg = 0.8617D-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 6 0.003880361 -0.001367528 0.004355998 2 8 0.000473783 -0.000810538 0.000528038 3 8 -0.000595908 0.000180584 -0.000159190 4 8 -0.000314934 0.001174681 -0.002033657 5 6 -0.000017825 0.000598231 -0.001186955 6 1 0.000096064 0.000009087 0.000186119 7 6 -0.000646302 -0.000212945 0.000686989 8 1 0.000127255 0.000090808 -0.000086103 9 1 -0.000051890 0.000120431 0.000109152 10 6 -0.000537089 0.000514121 0.000120865 11 1 -0.000262810 -0.000275925 0.000242362 12 8 -0.002458218 0.000112194 0.000317672 13 1 -0.001190818 -0.000906106 -0.002157695 14 1 0.000999306 0.000970787 -0.001800928 15 7 0.000265105 -0.000143227 0.000507277 16 7 -0.000823047 0.000058678 -0.000223495 17 6 0.001400568 -0.000771391 0.000615446 18 6 -0.000457882 0.000889116 -0.000379325 19 1 0.000217895 -0.000073116 -0.000115735 20 1 -0.000352553 0.000013324 -0.000024096 21 6 -0.000127908 -0.000018271 0.000254212 22 1 0.000011005 -0.000081486 0.000080908 23 1 0.000016164 -0.000060969 -0.000053823 24 6 0.000123628 -0.000071635 -0.000009327 25 1 -0.000165996 0.000057337 0.000003119 26 1 -0.000000534 0.000050289 0.000010249 27 6 -0.000107475 0.000269981 -0.000028917 28 1 0.000021491 -0.000044502 0.000041751 29 1 0.000048117 -0.000016267 0.000051195 30 6 0.000347884 -0.000187526 -0.000270878 31 1 -0.000107224 0.000001779 0.000018398 32 1 0.000018458 0.000105327 0.000050383 33 6 0.000114609 0.000338466 0.000068585 34 1 -0.000011188 0.000017172 -0.000064244 35 1 -0.000107809 -0.000147552 -0.000108545 36 6 0.000018319 -0.000090223 0.000249836 37 1 0.000098409 0.000009174 -0.000059204 38 1 -0.000125526 0.000075064 -0.000018479 39 6 -0.000272386 0.000000379 -0.000128857 40 1 0.000001001 -0.000052981 0.000089516 41 1 0.000111072 0.000077874 0.000078351 42 6 0.000103412 -0.000150088 0.000005224 43 1 -0.000178801 0.000023404 0.000136210 44 1 0.000058058 -0.000065118 0.000025294 45 1 -0.000038266 -0.000055237 -0.000061314 46 1 0.000400424 -0.000155655 0.000137618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355998 RMS 0.000719690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003731655 RMS 0.000545546 Search for a local minimum. Step number 6 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -3.63D-04 DEPred=-5.86D-04 R= 6.19D-01 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 7.1352D-01 5.9967D-01 Trust test= 6.19D-01 RLast= 2.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00241 0.00379 0.00480 0.00506 0.00566 Eigenvalues --- 0.00604 0.00621 0.00765 0.00960 0.00981 Eigenvalues --- 0.01233 0.01309 0.01488 0.01685 0.01783 Eigenvalues --- 0.01806 0.02283 0.02633 0.02988 0.03229 Eigenvalues --- 0.03409 0.03497 0.03674 0.03804 0.03855 Eigenvalues --- 0.04425 0.04473 0.04666 0.04733 0.04761 Eigenvalues --- 0.04765 0.04953 0.04990 0.05234 0.05280 Eigenvalues --- 0.05661 0.05706 0.05710 0.05733 0.05889 Eigenvalues --- 0.05945 0.06108 0.06415 0.06641 0.07202 Eigenvalues --- 0.07729 0.07865 0.07954 0.08168 0.08504 Eigenvalues --- 0.08607 0.08719 0.08966 0.09069 0.09310 Eigenvalues --- 0.09483 0.09605 0.09822 0.10655 0.10833 Eigenvalues --- 0.11876 0.12067 0.12466 0.12654 0.13066 Eigenvalues --- 0.14189 0.14680 0.15952 0.15999 0.16000 Eigenvalues --- 0.16038 0.16398 0.16545 0.17383 0.18412 Eigenvalues --- 0.19538 0.20238 0.20692 0.21601 0.22246 Eigenvalues --- 0.22413 0.23296 0.24521 0.25004 0.26132 Eigenvalues --- 0.27380 0.28108 0.28794 0.28885 0.29051 Eigenvalues --- 0.29114 0.29201 0.29397 0.30215 0.30907 Eigenvalues --- 0.31636 0.33379 0.33795 0.33882 0.33890 Eigenvalues --- 0.33935 0.33947 0.33996 0.34040 0.34056 Eigenvalues --- 0.34122 0.34131 0.34144 0.34151 0.34212 Eigenvalues --- 0.34238 0.34251 0.34263 0.34276 0.34358 Eigenvalues --- 0.34433 0.34460 0.34508 0.34539 0.34621 Eigenvalues --- 0.34642 0.34834 0.36692 0.40733 0.42212 Eigenvalues --- 0.46605 0.50362 0.50901 0.54557 0.60015 Eigenvalues --- 0.76392 0.870241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.10419797D-04. DIIS coeffs: 0.79309 0.20691 New curvilinear step failed, DQL= 5.36D+00 SP=-1.03D-01. New curvilinear step failed, DQL= 5.36D+00 SP=-1.13D-01. New curvilinear step failed, DQL= 5.37D+00 SP=-1.25D-01. New curvilinear step failed, DQL= 5.37D+00 SP=-1.39D-01. New curvilinear step failed, DQL= 5.37D+00 SP=-1.57D-01. Iteration 1 RMS(Cart)= 0.00541033 RMS(Int)= 0.00847025 New curvilinear step failed, DQL= 5.38D+00 SP=-1.83D-01. Iteration 1 RMS(Cart)= 0.00472589 RMS(Int)= 0.00693000 Iteration 2 RMS(Cart)= 0.00026477 RMS(Int)= 0.00688679 Iteration 3 RMS(Cart)= 0.00026123 RMS(Int)= 0.00684416 Iteration 4 RMS(Cart)= 0.00025777 RMS(Int)= 0.00680209 Iteration 5 RMS(Cart)= 0.00025438 RMS(Int)= 0.00676057 Iteration 6 RMS(Cart)= 0.00025106 RMS(Int)= 0.00671960 Iteration 7 RMS(Cart)= 0.00024781 RMS(Int)= 0.00667915 Iteration 8 RMS(Cart)= 0.00024462 RMS(Int)= 0.00663922 Iteration 9 RMS(Cart)= 0.00024150 RMS(Int)= 0.00659980 Iteration 10 RMS(Cart)= 0.00023844 RMS(Int)= 0.00656088 Iteration 11 RMS(Cart)= 0.00023544 RMS(Int)= 0.00652245 Iteration 12 RMS(Cart)= 0.00023251 RMS(Int)= 0.00648449 Iteration 13 RMS(Cart)= 0.00022963 RMS(Int)= 0.00644701 Iteration 14 RMS(Cart)= 0.00022679 RMS(Int)= 0.00640998 Iteration 15 RMS(Cart)= 0.00022403 RMS(Int)= 0.00637341 Iteration 16 RMS(Cart)= 0.00022131 RMS(Int)= 0.00633728 Iteration 17 RMS(Cart)= 0.00021865 RMS(Int)= 0.00630158 Iteration 18 RMS(Cart)= 0.00021603 RMS(Int)= 0.00626631 Iteration 19 RMS(Cart)= 0.00021346 RMS(Int)= 0.00623145 Iteration 20 RMS(Cart)= 0.00021094 RMS(Int)= 0.00619701 Iteration 21 RMS(Cart)= 0.00020847 RMS(Int)= 0.00616297 Iteration 22 RMS(Cart)= 0.00020604 RMS(Int)= 0.00612933 Iteration 23 RMS(Cart)= 0.00020366 RMS(Int)= 0.00609607 Iteration 24 RMS(Cart)= 0.00020132 RMS(Int)= 0.00606319 Iteration 25 RMS(Cart)= 0.00019902 RMS(Int)= 0.00603069 Iteration 26 RMS(Cart)= 0.00019677 RMS(Int)= 0.00599856 Iteration 27 RMS(Cart)= 0.00019455 RMS(Int)= 0.00596679 Iteration 28 RMS(Cart)= 0.00019237 RMS(Int)= 0.00593537 Iteration 29 RMS(Cart)= 0.00019023 RMS(Int)= 0.00590430 Iteration 30 RMS(Cart)= 0.00018813 RMS(Int)= 0.00587357 Iteration 31 RMS(Cart)= 0.00018606 RMS(Int)= 0.00584318 Iteration 32 RMS(Cart)= 0.00018403 RMS(Int)= 0.00581313 Iteration 33 RMS(Cart)= 0.00018203 RMS(Int)= 0.00578339 Iteration 34 RMS(Cart)= 0.00018007 RMS(Int)= 0.00575398 Iteration 35 RMS(Cart)= 0.00017814 RMS(Int)= 0.00572488 Iteration 36 RMS(Cart)= 0.00017624 RMS(Int)= 0.00569610 Iteration 37 RMS(Cart)= 0.00017438 RMS(Int)= 0.00566761 Iteration 38 RMS(Cart)= 0.00017254 RMS(Int)= 0.00563943 Iteration 39 RMS(Cart)= 0.00017073 RMS(Int)= 0.00561154 Iteration 40 RMS(Cart)= 0.00016896 RMS(Int)= 0.00558393 Iteration 41 RMS(Cart)= 0.00016721 RMS(Int)= 0.00555662 Iteration 42 RMS(Cart)= 0.00016549 RMS(Int)= 0.00552958 Iteration 43 RMS(Cart)= 0.00016380 RMS(Int)= 0.00550282 Iteration 44 RMS(Cart)= 0.00016214 RMS(Int)= 0.00547633 Iteration 45 RMS(Cart)= 0.00016050 RMS(Int)= 0.00545011 Iteration 46 RMS(Cart)= 0.00015889 RMS(Int)= 0.00542415 Iteration 47 RMS(Cart)= 0.00015729 RMS(Int)= 0.00539845 Iteration 48 RMS(Cart)= 0.00015573 RMS(Int)= 0.00537301 Iteration 49 RMS(Cart)= 0.00015419 RMS(Int)= 0.00534782 Iteration 50 RMS(Cart)= 0.00015268 RMS(Int)= 0.00532287 Iteration 51 RMS(Cart)= 0.00015119 RMS(Int)= 0.00529817 Iteration 52 RMS(Cart)= 0.00014972 RMS(Int)= 0.00527370 Iteration 53 RMS(Cart)= 0.00014827 RMS(Int)= 0.00524947 Iteration 54 RMS(Cart)= 0.00014684 RMS(Int)= 0.00522548 Iteration 55 RMS(Cart)= 0.00014544 RMS(Int)= 0.00520171 Iteration 56 RMS(Cart)= 0.00014405 RMS(Int)= 0.00517818 Iteration 57 RMS(Cart)= 0.00014269 RMS(Int)= 0.00515486 Iteration 58 RMS(Cart)= 0.00014134 RMS(Int)= 0.00513176 Iteration 59 RMS(Cart)= 0.00014002 RMS(Int)= 0.00510888 Iteration 60 RMS(Cart)= 0.00013872 RMS(Int)= 0.00508621 Iteration 61 RMS(Cart)= 0.00013743 RMS(Int)= 0.00506375 Iteration 62 RMS(Cart)= 0.00013616 RMS(Int)= 0.00504150 Iteration 63 RMS(Cart)= 0.00013491 RMS(Int)= 0.00501945 Iteration 64 RMS(Cart)= 0.00013368 RMS(Int)= 0.00499760 Iteration 65 RMS(Cart)= 0.00013247 RMS(Int)= 0.00497595 Iteration 66 RMS(Cart)= 0.00013127 RMS(Int)= 0.00495450 Iteration 67 RMS(Cart)= 0.00013009 RMS(Int)= 0.00493323 Iteration 68 RMS(Cart)= 0.00012893 RMS(Int)= 0.00491216 Iteration 69 RMS(Cart)= 0.00012778 RMS(Int)= 0.00489128 Iteration 70 RMS(Cart)= 0.00012665 RMS(Int)= 0.00487058 Iteration 71 RMS(Cart)= 0.00012553 RMS(Int)= 0.00485006 Iteration 72 RMS(Cart)= 0.00012443 RMS(Int)= 0.00482972 Iteration 73 RMS(Cart)= 0.00012334 RMS(Int)= 0.00480956 Iteration 74 RMS(Cart)= 0.00012227 RMS(Int)= 0.00478958 Iteration 75 RMS(Cart)= 0.00012121 RMS(Int)= 0.00476976 Iteration 76 RMS(Cart)= 0.00012017 RMS(Int)= 0.00475012 Iteration 77 RMS(Cart)= 0.00011913 RMS(Int)= 0.00473065 Iteration 78 RMS(Cart)= 0.00011812 RMS(Int)= 0.00471134 Iteration 79 RMS(Cart)= 0.00011712 RMS(Int)= 0.00469220 Iteration 80 RMS(Cart)= 0.00011612 RMS(Int)= 0.00467321 Iteration 81 RMS(Cart)= 0.00011515 RMS(Int)= 0.00465439 Iteration 82 RMS(Cart)= 0.00011419 RMS(Int)= 0.00463572 Iteration 83 RMS(Cart)= 0.00011324 RMS(Int)= 0.00461721 Iteration 84 RMS(Cart)= 0.00011229 RMS(Int)= 0.00459885 Iteration 85 RMS(Cart)= 0.00011137 RMS(Int)= 0.00458065 Iteration 86 RMS(Cart)= 0.00011045 RMS(Int)= 0.00456259 Iteration 87 RMS(Cart)= 0.00010955 RMS(Int)= 0.00454468 Iteration 88 RMS(Cart)= 0.00010866 RMS(Int)= 0.00452692 Iteration 89 RMS(Cart)= 0.00010777 RMS(Int)= 0.00450930 Iteration 90 RMS(Cart)= 0.00010690 RMS(Int)= 0.00449182 Iteration 91 RMS(Cart)= 0.00010604 RMS(Int)= 0.00447448 Iteration 92 RMS(Cart)= 0.00010519 RMS(Int)= 0.00445728 Iteration 93 RMS(Cart)= 0.00010436 RMS(Int)= 0.00444022 Iteration 94 RMS(Cart)= 0.00010353 RMS(Int)= 0.00442330 Iteration 95 RMS(Cart)= 0.00010271 RMS(Int)= 0.00440650 Iteration 96 RMS(Cart)= 0.00010190 RMS(Int)= 0.00438984 Iteration 97 RMS(Cart)= 0.00010110 RMS(Int)= 0.00437331 Iteration 98 RMS(Cart)= 0.00010031 RMS(Int)= 0.00435691 Iteration 99 RMS(Cart)= 0.00009953 RMS(Int)= 0.00434063 Iteration100 RMS(Cart)= 0.00009876 RMS(Int)= 0.00432449 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02876169 RMS(Int)= 0.00187259 Iteration 2 RMS(Cart)= 0.01084308 RMS(Int)= 0.00026185 Iteration 3 RMS(Cart)= 0.00091570 RMS(Int)= 0.00002417 Iteration 4 RMS(Cart)= 0.00002694 RMS(Int)= 0.00002357 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59386 -0.00013 -0.00121 0.00477 0.00021 2.59407 R2 2.33951 0.00169 -0.00049 0.00369 0.00061 2.34012 R3 2.40448 -0.00250 0.00041 -0.00453 -0.00095 2.40354 R4 2.68715 0.00145 0.00073 0.00001 0.00074 2.68788 R5 1.85342 -0.00011 -0.00027 0.00085 0.00002 1.85344 R6 2.71021 -0.00088 -0.00017 -0.00086 -0.00044 2.70977 R7 2.06541 -0.00007 -0.00006 0.00008 -0.00004 2.06537 R8 2.89217 0.00081 -0.00003 0.00223 0.00061 2.89278 R9 2.06641 0.00036 0.00028 -0.00034 0.00018 2.06659 R10 2.07472 0.00005 -0.00001 0.00016 0.00004 2.07476 R11 2.07480 0.00002 0.00001 -0.00001 0.00001 2.07480 R12 2.89631 0.00018 -0.00001 0.00123 0.00035 2.89666 R13 2.08351 0.00018 0.00004 0.00028 0.00012 2.08363 R14 2.87503 -0.00006 -0.00012 0.00023 -0.00005 2.87498 R15 3.30259 -0.00132 -0.01772 0.08268 0.00708 3.30968 R16 3.33919 -0.00076 0.00013 -0.00602 -0.00164 3.33755 R17 1.95475 0.00023 0.00694 -0.03029 -0.00215 1.95260 R18 2.49267 -0.00006 -0.00126 0.00528 0.00032 2.49299 R19 2.75257 0.00007 0.00039 -0.00144 -0.00004 2.75253 R20 2.51182 -0.00054 0.00065 -0.00379 -0.00049 2.51133 R21 2.77774 0.00013 -0.00018 0.00085 0.00008 2.77782 R22 2.77834 0.00017 0.00003 0.00019 0.00008 2.77842 R23 2.84232 -0.00076 0.00030 -0.00318 -0.00065 2.84167 R24 2.07140 0.00021 0.00005 0.00028 0.00013 2.07153 R25 2.06230 0.00034 -0.00002 0.00094 0.00026 2.06256 R26 2.91092 0.00013 0.00007 -0.00002 0.00007 2.91098 R27 2.06867 0.00007 -0.00003 0.00027 0.00005 2.06872 R28 2.07406 -0.00008 -0.00004 -0.00001 -0.00005 2.07401 R29 2.89177 0.00007 0.00001 0.00035 0.00012 2.89189 R30 2.07112 -0.00009 0.00003 -0.00039 -0.00008 2.07104 R31 2.07677 -0.00003 -0.00002 0.00004 -0.00001 2.07676 R32 2.89086 0.00021 0.00011 0.00029 0.00020 2.89106 R33 2.07435 0.00002 0.00004 -0.00013 0.00000 2.07435 R34 2.07081 0.00004 0.00004 -0.00006 0.00002 2.07084 R35 2.89007 0.00002 0.00011 -0.00035 0.00001 2.89008 R36 2.06269 -0.00008 -0.00004 -0.00004 -0.00005 2.06264 R37 2.06969 -0.00010 -0.00002 -0.00017 -0.00007 2.06962 R38 2.06542 -0.00004 0.00004 -0.00024 -0.00003 2.06539 R39 2.07120 -0.00001 0.00005 -0.00026 -0.00003 2.07117 R40 2.87341 0.00001 0.00011 -0.00037 0.00000 2.87341 R41 2.06413 0.00000 -0.00002 0.00006 0.00000 2.06413 R42 2.06994 -0.00004 0.00004 -0.00027 -0.00004 2.06990 R43 2.87281 0.00003 -0.00011 0.00056 0.00006 2.87287 R44 2.06246 0.00004 0.00004 -0.00009 0.00001 2.06247 R45 2.07124 -0.00005 0.00011 -0.00057 -0.00006 2.07118 R46 2.06885 0.00017 0.00008 0.00009 0.00011 2.06895 R47 2.06895 -0.00003 -0.00004 0.00013 0.00000 2.06895 R48 2.07211 0.00005 0.00000 0.00009 0.00003 2.07214 A1 2.00975 0.00037 0.00098 -0.00185 0.00025 2.01000 A2 2.05062 -0.00158 -0.00224 0.00361 -0.00137 2.04925 A3 2.22269 0.00125 0.00127 0.00000 0.00110 2.22378 A4 1.86778 0.00373 0.00291 0.00737 0.00511 1.87289 A5 2.10780 -0.00364 -0.00152 -0.00539 -0.00319 2.10461 A6 1.81299 0.00015 0.00043 0.00271 0.00127 1.81426 A7 1.98383 0.00121 0.00103 -0.00053 0.00082 1.98465 A8 1.91424 -0.00105 -0.00108 -0.00240 -0.00178 1.91245 A9 1.90766 -0.00042 0.00031 0.00072 0.00056 1.90823 A10 1.89575 -0.00003 -0.00041 0.00066 -0.00022 1.89554 A11 1.94333 0.00011 -0.00029 -0.00084 -0.00055 1.94278 A12 1.90531 0.00028 0.00049 -0.00151 0.00006 1.90538 A13 1.86825 -0.00046 -0.00092 0.00288 -0.00002 1.86823 A14 2.03524 0.00043 -0.00032 0.00249 0.00033 2.03558 A15 1.86228 0.00011 0.00044 -0.00046 0.00028 1.86256 A16 1.91520 -0.00057 -0.00023 -0.00222 -0.00087 1.91432 A17 1.86925 0.00019 0.00060 -0.00124 0.00025 1.86950 A18 1.96956 0.00024 -0.00036 0.00392 0.00078 1.97035 A19 1.89611 0.00052 0.00124 0.00044 0.00137 1.89749 A20 1.87170 -0.00056 -0.00059 -0.00071 -0.00078 1.87092 A21 1.88445 -0.00023 -0.00041 0.00078 -0.00018 1.88427 A22 1.94208 0.00012 0.00033 -0.00327 -0.00064 1.94144 A23 1.89857 -0.00008 -0.00017 -0.00125 -0.00055 1.89802 A24 2.10388 -0.00230 0.01073 -0.06342 -0.00829 2.09559 A25 3.13045 0.00182 -0.01200 0.06421 0.00726 3.13771 A26 2.05877 0.00021 0.00040 -0.00132 0.00001 2.05878 A27 2.07262 -0.00029 0.00064 -0.00400 -0.00055 2.07207 A28 2.15178 0.00007 -0.00108 0.00538 0.00054 2.15232 A29 2.12752 -0.00020 0.00033 -0.00189 -0.00024 2.12728 A30 2.12092 0.00013 -0.00051 0.00234 0.00020 2.12111 A31 2.03463 0.00007 0.00017 -0.00046 0.00003 2.03466 A32 2.12469 -0.00006 0.00093 -0.00452 -0.00042 2.12427 A33 2.05544 -0.00061 -0.00091 0.00198 -0.00031 2.05513 A34 2.10242 0.00068 0.00007 0.00228 0.00075 2.10318 A35 1.90483 0.00008 0.00082 -0.00297 -0.00007 1.90475 A36 1.87354 0.00014 -0.00082 0.00325 0.00016 1.87369 A37 1.97224 -0.00039 0.00000 -0.00176 -0.00053 1.97171 A38 1.85985 0.00000 0.00060 -0.00159 0.00012 1.85997 A39 1.92617 0.00012 0.00011 -0.00049 -0.00003 1.92613 A40 1.92314 0.00007 -0.00069 0.00362 0.00040 1.92354 A41 1.87127 0.00006 0.00061 -0.00169 0.00011 1.87137 A42 1.90617 0.00004 -0.00012 0.00044 0.00001 1.90618 A43 1.99765 -0.00007 -0.00034 0.00095 -0.00006 1.99759 A44 1.86087 -0.00003 -0.00001 -0.00023 -0.00008 1.86079 A45 1.89557 0.00006 0.00018 -0.00060 0.00000 1.89557 A46 1.92661 -0.00006 -0.00027 0.00096 0.00002 1.92663 A47 1.90030 -0.00013 -0.00032 -0.00006 -0.00033 1.89997 A48 1.89522 0.00005 0.00022 -0.00088 -0.00005 1.89517 A49 2.00708 0.00000 0.00014 0.00055 0.00031 2.00739 A50 1.85788 0.00003 0.00001 0.00028 0.00009 1.85798 A51 1.90177 0.00006 -0.00005 0.00044 0.00008 1.90185 A52 1.89590 -0.00001 -0.00001 -0.00035 -0.00011 1.89578 A53 1.93283 -0.00009 -0.00027 0.00072 -0.00006 1.93277 A54 1.89959 0.00001 0.00001 -0.00019 -0.00005 1.89954 A55 1.98416 0.00005 -0.00006 0.00074 0.00017 1.98432 A56 1.86562 -0.00001 -0.00009 -0.00004 -0.00011 1.86552 A57 1.89698 0.00004 0.00029 -0.00092 0.00001 1.89699 A58 1.88030 -0.00001 0.00013 -0.00037 0.00002 1.88032 A59 1.98190 -0.00035 0.00010 -0.00246 -0.00064 1.98126 A60 1.84724 0.00008 -0.00037 0.00117 -0.00002 1.84722 A61 1.90790 0.00008 0.00022 -0.00038 0.00010 1.90800 A62 1.92609 0.00012 0.00019 0.00007 0.00021 1.92629 A63 1.93500 0.00014 0.00014 0.00025 0.00022 1.93522 A64 1.85990 -0.00006 -0.00031 0.00163 0.00017 1.86008 A65 1.87341 0.00001 0.00028 -0.00078 0.00005 1.87345 A66 1.89746 -0.00008 -0.00003 -0.00122 -0.00039 1.89707 A67 1.94221 -0.00003 -0.00040 0.00159 0.00008 1.94228 A68 1.88499 0.00003 -0.00001 0.00058 0.00016 1.88515 A69 1.92226 0.00001 0.00047 -0.00156 0.00000 1.92226 A70 1.94130 0.00007 -0.00028 0.00130 0.00010 1.94140 A71 1.90889 0.00000 0.00015 -0.00149 -0.00030 1.90859 A72 1.91624 0.00010 0.00007 0.00095 0.00035 1.91659 A73 1.91305 -0.00014 -0.00055 0.00196 0.00003 1.91309 A74 1.88586 -0.00002 0.00014 -0.00054 -0.00002 1.88584 A75 1.92784 0.00006 0.00006 -0.00020 -0.00001 1.92783 A76 1.91178 0.00001 0.00015 -0.00071 -0.00006 1.91172 A77 1.89758 -0.00002 0.00041 -0.00193 -0.00017 1.89741 A78 1.88164 0.00004 0.00073 -0.00312 -0.00021 1.88143 A79 1.90887 0.00005 0.00004 0.00074 0.00026 1.90913 A80 1.94945 -0.00006 -0.00007 -0.00027 -0.00015 1.94931 A81 1.93851 -0.00006 -0.00055 0.00177 -0.00002 1.93849 A82 1.88669 0.00005 -0.00052 0.00270 0.00029 1.88697 A83 1.93374 0.00022 0.00058 -0.00124 0.00021 1.93395 A84 1.92721 -0.00013 -0.00054 0.00158 -0.00007 1.92715 A85 1.92652 -0.00005 -0.00032 0.00099 -0.00002 1.92650 A86 1.89166 -0.00006 0.00015 -0.00106 -0.00017 1.89149 A87 1.89256 -0.00006 0.00002 -0.00021 -0.00004 1.89252 A88 1.89102 0.00009 0.00012 -0.00011 0.00009 1.89110 D1 2.98662 0.00224 0.00109 0.07485 0.02352 3.01014 D2 -0.13885 -0.00026 -0.00003 -0.03329 -0.01005 -0.14890 D3 3.12916 0.00179 0.00207 0.06558 0.02176 -3.13226 D4 0.00593 -0.00105 0.00081 -0.05755 -0.01647 -0.01054 D5 -1.07187 0.00038 0.00256 0.00766 0.00487 -1.06700 D6 1.01728 0.00059 0.00266 0.01139 0.00607 1.02335 D7 3.06654 0.00047 0.00279 0.00977 0.00573 3.07226 D8 -2.48889 0.00068 0.00009 -0.00191 -0.00052 -2.48940 D9 1.72285 0.00047 -0.00111 -0.00422 -0.00244 1.72042 D10 -0.46515 0.00026 -0.00065 -0.00082 -0.00092 -0.46607 D11 0.56091 0.00060 0.00610 0.04325 0.01908 0.57999 D12 2.57041 0.00063 0.00637 0.04347 0.01943 2.58984 D13 -1.62118 0.00080 0.00624 0.04563 0.01995 -1.60123 D14 -1.45541 -0.00003 0.00473 0.03972 0.01664 -1.43877 D15 0.55409 0.00000 0.00501 0.03994 0.01699 0.57108 D16 2.64568 0.00017 0.00488 0.04210 0.01751 2.66319 D17 2.73333 0.00021 0.00522 0.03895 0.01689 2.75021 D18 -1.54036 0.00024 0.00549 0.03917 0.01724 -1.52312 D19 0.55123 0.00042 0.00537 0.04134 0.01776 0.56899 D20 1.12821 0.00090 0.00598 0.04371 0.01907 1.14728 D21 -0.96766 0.00026 0.00493 0.04022 0.01699 -0.95067 D22 -3.04994 0.00042 0.00520 0.04319 0.01815 -3.03179 D23 -1.04888 0.00067 0.00576 0.04573 0.01947 -1.02941 D24 3.13844 0.00003 0.00471 0.04223 0.01739 -3.12736 D25 1.05615 0.00020 0.00498 0.04521 0.01855 1.07470 D26 -3.06392 0.00073 0.00504 0.04808 0.01944 -3.04448 D27 1.12340 0.00009 0.00399 0.04459 0.01736 1.14076 D28 -0.95889 0.00025 0.00426 0.04756 0.01852 -0.94036 D29 -3.08249 -0.00006 -0.00190 0.00870 0.00070 -3.08179 D30 -0.98650 -0.00008 -0.00169 0.00760 0.00059 -0.98591 D31 1.10403 -0.00009 -0.00209 0.00912 0.00063 1.10466 D32 1.03901 -0.00005 -0.00126 0.00638 0.00066 1.03967 D33 3.13500 -0.00007 -0.00105 0.00527 0.00054 3.13554 D34 -1.05766 -0.00008 -0.00145 0.00679 0.00059 -1.05707 D35 -1.03484 0.00020 -0.00084 0.00818 0.00161 -1.03323 D36 1.06115 0.00018 -0.00063 0.00708 0.00149 1.06265 D37 -3.13151 0.00017 -0.00103 0.00859 0.00154 -3.12996 D38 0.67472 0.00041 0.00669 0.11864 0.04229 0.71701 D39 -1.80688 0.00015 0.01080 -0.03320 0.00085 -1.80603 D40 1.34184 0.00024 0.01333 -0.04263 0.00053 1.34237 D41 -3.12048 0.00004 -0.00056 0.00193 0.00003 -3.12045 D42 -0.01698 0.00023 0.00248 -0.00583 0.00073 -0.01624 D43 0.01364 -0.00006 -0.00319 0.01178 0.00035 0.01399 D44 3.11715 0.00013 -0.00015 0.00402 0.00105 3.11820 D45 2.60016 -0.00010 -0.00171 0.00765 0.00058 2.60075 D46 0.48385 -0.00005 -0.00230 0.01095 0.00098 0.48483 D47 -1.56362 -0.00016 -0.00211 0.00908 0.00061 -1.56300 D48 -0.53390 0.00000 0.00094 -0.00228 0.00026 -0.53365 D49 -2.65022 0.00005 0.00035 0.00101 0.00065 -2.64956 D50 1.58550 -0.00006 0.00054 -0.00085 0.00029 1.58579 D51 -3.07859 0.00003 0.00250 -0.01315 -0.00145 -3.08004 D52 0.10210 -0.00013 -0.00060 -0.00517 -0.00215 0.09995 D53 0.08039 0.00004 0.00295 -0.01239 -0.00077 0.07962 D54 -3.02210 -0.00013 -0.00015 -0.00441 -0.00147 -3.02357 D55 -1.25603 0.00001 0.00102 -0.00008 0.00099 -1.25504 D56 2.91169 0.00001 0.00098 0.00050 0.00113 2.91282 D57 0.91465 0.00000 0.00144 -0.00182 0.00089 0.91554 D58 1.86899 0.00001 0.00058 -0.00078 0.00035 1.86934 D59 -0.24648 0.00001 0.00055 -0.00020 0.00049 -0.24599 D60 -2.24352 0.00000 0.00100 -0.00252 0.00025 -2.24327 D61 2.47178 0.00004 -0.00023 0.00298 0.00067 2.47244 D62 -1.77652 0.00003 -0.00011 0.00261 0.00067 -1.77584 D63 0.36736 0.00004 -0.00074 0.00445 0.00059 0.36795 D64 -0.65331 0.00005 0.00020 0.00372 0.00131 -0.65200 D65 1.38158 0.00004 0.00032 0.00335 0.00132 1.38290 D66 -2.75772 0.00005 -0.00032 0.00519 0.00124 -2.75649 D67 2.13201 0.00011 -0.00367 0.01780 0.00167 2.13368 D68 0.12282 0.00000 -0.00435 0.01945 0.00148 0.12430 D69 -2.00111 0.00006 -0.00292 0.01376 0.00120 -1.99990 D70 -1.04716 0.00028 -0.00066 0.00998 0.00234 -1.04482 D71 -3.05635 0.00017 -0.00134 0.01163 0.00215 -3.05420 D72 1.10291 0.00023 0.00009 0.00594 0.00187 1.10478 D73 2.76979 0.00006 -0.00037 0.00378 0.00076 2.77055 D74 0.75993 0.00005 -0.00063 0.00472 0.00079 0.76072 D75 -1.40984 0.00014 0.00007 0.00241 0.00080 -1.40904 D76 -1.37519 -0.00002 0.00077 -0.00170 0.00026 -1.37493 D77 2.89813 -0.00003 0.00052 -0.00075 0.00029 2.89842 D78 0.72837 0.00006 0.00122 -0.00306 0.00030 0.72867 D79 0.67405 0.00009 0.00115 -0.00174 0.00063 0.67468 D80 -1.33581 0.00008 0.00090 -0.00079 0.00066 -1.33515 D81 2.77761 0.00017 0.00160 -0.00310 0.00067 2.77828 D82 -3.08356 -0.00003 0.00055 -0.00539 -0.00106 -3.08463 D83 -1.06746 -0.00003 0.00051 -0.00556 -0.00116 -1.06862 D84 1.06030 -0.00001 0.00077 -0.00631 -0.00112 1.05918 D85 -0.99354 0.00005 0.00124 -0.00736 -0.00097 -0.99450 D86 1.02257 0.00004 0.00120 -0.00753 -0.00106 1.02151 D87 -3.13286 0.00007 0.00146 -0.00827 -0.00103 -3.13388 D88 1.04077 0.00001 0.00118 -0.00745 -0.00105 1.03971 D89 3.05687 0.00000 0.00114 -0.00762 -0.00114 3.05573 D90 -1.09855 0.00003 0.00140 -0.00837 -0.00111 -1.09966 D91 1.12686 -0.00005 -0.00074 0.00255 0.00002 1.12688 D92 -3.11033 -0.00011 -0.00101 0.00279 -0.00017 -3.11050 D93 -1.01469 -0.00007 -0.00087 0.00267 -0.00007 -1.01476 D94 -1.01167 0.00008 -0.00039 0.00190 0.00018 -1.01148 D95 1.03433 0.00002 -0.00065 0.00215 -0.00001 1.03432 D96 3.12997 0.00005 -0.00052 0.00202 0.00009 3.13006 D97 -3.02893 0.00001 -0.00037 0.00152 0.00009 -3.02884 D98 -0.98293 -0.00005 -0.00063 0.00176 -0.00010 -0.98303 D99 1.11271 -0.00001 -0.00049 0.00164 0.00000 1.11270 D100 1.38941 -0.00006 -0.00025 0.00221 0.00042 1.38983 D101 -2.82309 -0.00011 -0.00053 0.00213 0.00011 -2.82298 D102 -0.76655 -0.00002 -0.00072 0.00435 0.00059 -0.76596 D103 -0.77173 -0.00001 -0.00007 0.00146 0.00037 -0.77136 D104 1.29895 -0.00006 -0.00035 0.00138 0.00006 1.29901 D105 -2.92769 0.00004 -0.00054 0.00360 0.00054 -2.92714 D106 -2.78726 -0.00002 -0.00018 0.00218 0.00048 -2.78679 D107 -0.71658 -0.00006 -0.00046 0.00210 0.00017 -0.71641 D108 1.33996 0.00003 -0.00065 0.00432 0.00065 1.34061 D109 -2.97717 0.00000 -0.00077 0.00297 0.00012 -2.97705 D110 1.23955 -0.00003 -0.00107 0.00395 0.00012 1.23967 D111 -0.86122 -0.00001 -0.00095 0.00301 -0.00005 -0.86127 D112 1.23061 0.00000 -0.00117 0.00394 0.00002 1.23063 D113 -0.83586 -0.00002 -0.00147 0.00493 0.00001 -0.83584 D114 -2.93662 -0.00001 -0.00135 0.00398 -0.00016 -2.93678 D115 -0.85868 -0.00008 -0.00127 0.00341 -0.00025 -0.85893 D116 -2.92515 -0.00010 -0.00157 0.00440 -0.00025 -2.92540 D117 1.25727 -0.00009 -0.00146 0.00345 -0.00042 1.25685 D118 0.92589 -0.00002 0.00126 -0.00593 -0.00052 0.92537 D119 3.00010 -0.00002 0.00238 -0.01118 -0.00097 2.99913 D120 -1.17528 -0.00003 0.00129 -0.00669 -0.00072 -1.17600 D121 3.03037 -0.00007 0.00113 -0.00664 -0.00087 3.02951 D122 -1.17860 -0.00007 0.00225 -0.01190 -0.00132 -1.17992 D123 0.92920 -0.00008 0.00115 -0.00741 -0.00107 0.92813 D124 -1.17759 -0.00006 0.00143 -0.00787 -0.00093 -1.17852 D125 0.89662 -0.00006 0.00255 -0.01313 -0.00139 0.89524 D126 3.00443 -0.00007 0.00146 -0.00864 -0.00114 3.00329 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.157592 0.001800 NO RMS Displacement 0.040479 0.001200 NO Predicted change in Energy=-2.632908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813500 -1.102465 -1.248892 2 8 0 -3.595293 1.070077 0.374969 3 8 0 -2.993573 -1.803349 -1.225260 4 8 0 -1.234744 -1.082514 -2.343481 5 6 0 -3.677844 -2.038514 0.012754 6 1 0 -4.080087 -3.048877 -0.096325 7 6 0 -4.826415 -1.061511 0.276533 8 1 0 -5.290256 -0.783917 -0.679089 9 1 0 -5.587300 -1.606770 0.850306 10 6 0 -4.483367 0.203855 1.070750 11 1 0 -4.007191 -0.106409 2.015602 12 8 0 -1.446908 -0.536418 -0.170504 13 1 0 0.040179 0.387715 -0.126128 14 1 0 -2.763399 0.573550 0.222083 15 7 0 0.916657 0.934459 -0.103553 16 7 0 3.220478 0.924311 -0.308145 17 6 0 2.048155 0.299317 -0.341638 18 6 0 1.978697 -1.179149 -0.607277 19 1 0 2.419697 -1.389001 -1.588681 20 1 0 0.923197 -1.448279 -0.676378 21 6 0 2.671797 -2.018931 0.482352 22 1 0 2.256852 -3.030337 0.425003 23 1 0 2.400705 -1.624021 1.469825 24 6 0 4.193197 -2.106649 0.342576 25 1 0 4.583221 -2.768345 1.124327 26 1 0 4.429654 -2.586100 -0.617608 27 6 0 4.927683 -0.766479 0.413357 28 1 0 4.808526 -0.309776 1.404399 29 1 0 5.999841 -0.942673 0.270891 30 6 0 4.475833 0.238722 -0.647004 31 1 0 5.222303 1.026022 -0.766689 32 1 0 4.372284 -0.244787 -1.624222 33 6 0 3.328704 2.334736 0.092727 34 1 0 4.241625 2.435910 0.685091 35 1 0 3.439713 2.948550 -0.808474 36 6 0 2.123059 2.770185 0.910559 37 1 0 2.151055 3.853421 1.048096 38 1 0 2.156694 2.301454 1.899973 39 6 0 0.846008 2.358142 0.196034 40 1 0 -0.035606 2.524945 0.817416 41 1 0 0.717227 2.920093 -0.736105 42 6 0 -5.734054 1.007405 1.394280 43 1 0 -6.436726 0.411805 1.986051 44 1 0 -5.474559 1.904091 1.966374 45 1 0 -6.236397 1.320204 0.471139 46 1 0 -2.957547 -2.036670 0.835622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.245251 0.000000 3 O 1.372723 3.343558 0.000000 4 O 1.238338 4.194736 2.205335 0.000000 5 C 2.437974 3.130711 1.433949 3.526261 0.000000 6 H 3.202240 4.174078 2.001586 4.124593 1.092946 7 C 3.377315 2.463538 2.482945 4.445786 1.530793 8 H 3.537510 2.724194 2.571439 4.393921 2.156973 9 H 4.347703 3.370392 3.327768 5.424008 2.129300 10 C 3.770332 1.422367 3.394116 4.885210 2.606999 11 H 4.057256 2.060450 3.796079 5.257456 2.802303 12 O 1.271897 2.737504 2.260486 2.250570 2.695728 13 H 2.630088 3.732744 3.900321 2.950196 4.441799 14 H 2.423862 0.980796 2.792388 3.414887 2.775411 15 N 3.593692 4.539281 4.903440 3.703240 5.473714 16 N 5.507610 6.851469 6.848040 5.293292 7.514530 17 C 4.207195 5.740741 5.533626 4.085861 6.195008 18 C 3.846857 6.090418 5.049257 3.653758 5.754947 19 H 4.256467 6.788453 5.441254 3.744141 6.337702 20 H 2.817245 5.278655 3.970948 2.751313 4.689654 21 C 4.894385 6.987841 5.921050 4.911545 6.367013 22 H 4.804829 7.145873 5.638779 4.863102 6.031110 23 H 5.042120 6.663998 6.032734 5.296322 6.264474 24 C 6.294566 8.411493 7.362049 6.142173 7.878243 25 H 7.023202 9.065491 7.991220 6.979716 8.367405 26 H 6.447997 8.874267 7.489075 6.109404 8.150383 27 C 6.951223 8.718689 8.155149 6.758368 8.708252 28 H 7.177712 8.578339 8.367713 7.152960 8.771756 29 H 7.961380 9.804519 9.157550 7.693745 9.742951 30 C 6.458852 8.177938 7.765080 6.101999 8.491381 31 H 7.366513 8.891307 8.701508 6.973209 9.445186 32 H 6.256230 8.319130 7.539505 5.714707 8.408431 33 C 6.329025 7.044200 7.670204 6.199819 8.259748 34 H 7.274953 7.961091 8.600515 7.179288 9.120883 35 H 6.648379 7.377026 8.008834 6.360524 8.729538 36 C 5.929346 5.989722 7.187410 6.058622 7.588156 37 H 6.749420 6.420329 7.977117 6.879672 8.352419 38 H 6.104463 6.076782 7.289838 6.399999 7.512574 39 C 4.597456 4.627774 5.837848 4.755710 6.311055 40 H 4.537471 3.870888 5.626386 4.943982 5.893941 41 H 4.780011 4.822331 6.026625 4.734417 6.668225 42 C 5.177708 2.370067 4.719382 6.211474 3.926097 43 H 5.842267 3.332063 5.203338 6.930978 4.184422 44 H 5.725441 2.599959 5.485156 6.743196 4.752783 45 H 5.328213 2.654664 4.811472 6.221871 4.247033 46 H 2.554757 3.204809 2.074361 3.739674 1.093592 6 7 8 9 10 6 H 0.000000 7 C 2.155377 0.000000 8 H 2.633281 1.097917 0.000000 9 H 2.290737 1.097938 1.761923 0.000000 10 C 3.479219 1.532845 2.165341 2.132047 0.000000 11 H 3.622660 2.146557 3.060495 2.470980 1.102611 12 O 3.640272 3.449149 3.884744 4.396652 3.362856 13 H 5.365412 5.093734 5.485620 6.049786 4.682819 14 H 3.867431 2.632950 3.006632 3.622551 1.953254 15 N 6.390186 6.091900 6.466052 7.047635 5.574319 16 N 8.314405 8.308900 8.688397 9.237171 7.859367 17 C 6.987555 7.035176 7.425601 7.959527 6.683168 18 C 6.361275 6.863272 7.280044 7.716976 6.818119 19 H 6.872372 7.489486 7.786967 8.373057 7.567170 20 H 5.284999 5.840861 6.248870 6.688980 5.917173 21 C 6.854458 7.561891 8.140546 8.277557 7.515542 22 H 6.358374 7.353298 7.951369 7.983618 7.503835 23 H 6.817896 7.346538 8.029601 8.012012 7.133782 24 C 8.338324 9.080202 9.629605 9.806416 9.008409 25 H 8.753376 9.600692 10.231120 10.240305 9.541482 26 H 8.538243 9.423305 9.885762 10.171196 9.490856 27 C 9.306397 9.759518 10.276187 10.557551 9.483753 28 H 9.421374 9.729814 10.322361 10.491064 9.312058 29 H 10.304168 10.826909 11.331106 11.620610 10.576008 30 C 9.182338 9.437974 9.819538 10.339944 9.122454 31 H 10.177851 10.316145 10.667589 11.242499 9.912224 32 H 9.035483 9.428466 9.723611 10.352372 9.267508 33 C 9.160197 8.835963 9.198270 9.777757 8.156325 34 H 9.997219 9.727704 10.153080 10.629126 9.014227 35 H 9.644878 9.251308 9.495283 10.246436 8.593022 36 C 8.564713 7.961097 8.373521 8.866284 7.089187 37 H 9.369021 8.569536 8.936508 9.472853 7.572014 38 H 8.456281 7.918895 8.463341 8.737589 7.012699 39 C 7.320365 6.623964 6.949253 7.585252 5.814493 40 H 6.946959 6.008916 6.387444 6.920510 5.023367 41 H 7.684539 6.900041 7.057818 7.921884 6.139125 42 C 4.627195 2.520632 2.775726 2.674202 1.521375 43 H 4.676148 2.772402 3.138012 2.466999 2.167171 44 H 5.543570 3.474255 3.775954 3.685710 2.162268 45 H 4.905156 2.774615 2.577893 3.021965 2.163072 46 H 1.775720 2.180867 3.050454 2.664700 2.720912 11 12 13 14 15 11 H 0.000000 12 O 3.393967 0.000000 13 H 4.605689 1.751405 0.000000 14 H 2.286060 1.766155 2.831225 0.000000 15 N 5.460632 2.784673 1.033273 3.712022 0.000000 16 N 7.661683 4.892562 3.230382 6.017555 2.312910 17 C 6.510638 3.597667 2.021442 4.852220 1.319234 18 C 6.622773 3.512641 2.538587 5.123209 2.418472 19 H 7.479357 4.205800 3.310270 5.830519 3.140573 20 H 5.775474 2.589362 2.110301 4.299537 2.450636 21 C 7.114596 4.425810 3.617680 6.027442 3.485156 22 H 7.093490 4.504675 4.111018 6.183211 4.218425 23 H 6.607734 4.321769 3.488013 5.749274 3.350185 24 C 8.605018 5.877045 4.867144 7.456018 4.492558 25 H 9.037448 6.559005 5.671295 8.121277 5.353704 26 H 9.179489 6.239798 5.324718 7.901170 4.999974 27 C 9.101365 6.405406 5.050832 7.809290 4.387336 28 H 8.839219 6.454622 5.056297 7.714414 4.355305 29 H 10.192352 7.470873 6.119242 8.893576 5.431629 30 C 8.897769 5.992225 4.468617 7.298898 3.667032 31 H 9.706034 6.875684 5.260434 8.059395 4.357375 32 H 9.136907 6.005109 4.627254 7.415962 3.955302 33 C 7.966931 5.578466 3.827948 6.342888 2.795938 34 H 8.733648 6.475043 4.743978 7.263135 3.732523 35 H 8.530214 6.035816 4.310487 6.721701 3.304434 36 C 6.861186 4.984675 3.330056 5.401544 2.419445 37 H 7.385141 5.805257 4.224419 5.965879 3.371998 38 H 6.618508 5.032529 3.499588 5.477982 2.724056 39 C 5.739197 3.710835 2.153075 4.026570 1.456577 40 H 4.912551 3.512791 2.337470 3.406350 2.069935 41 H 6.249138 4.117141 2.691357 4.305711 2.093474 42 C 2.146783 4.817838 6.003118 3.222897 6.817682 43 H 2.484363 5.517983 6.812648 4.078121 7.662366 44 H 2.489518 5.171490 6.090180 3.487589 6.787668 45 H 3.064302 5.176674 6.373513 3.561072 7.186463 46 H 2.493996 2.354799 3.973534 2.688377 4.971833 16 17 18 19 20 16 N 0.000000 17 C 1.328939 0.000000 18 C 2.460903 1.503745 0.000000 19 H 2.762686 2.131567 1.096208 0.000000 20 H 3.322993 2.105154 1.091461 1.753660 0.000000 21 C 3.096548 2.538141 1.540426 2.179345 2.173914 22 H 4.135858 3.423140 2.137725 2.602965 2.344053 23 H 3.213596 2.665505 2.165723 3.067582 2.611533 24 C 3.249051 3.295151 2.581954 2.718470 3.487782 25 H 4.188646 4.241009 3.508211 3.734146 4.287295 26 H 3.725702 3.751443 2.826094 2.532975 3.686914 27 C 2.508761 3.161901 3.147778 3.268897 4.205744 28 H 2.641529 3.322542 3.579188 3.978664 4.552100 29 H 3.397906 4.187308 4.122705 4.058898 5.188957 30 C 1.469957 2.447558 2.871868 2.786384 3.932946 31 H 2.056189 3.283898 3.925452 3.789803 4.961113 32 H 2.103688 2.709731 2.763415 2.263423 3.773990 33 C 1.470276 2.443647 3.828827 4.185648 4.548538 34 H 2.077064 3.229631 4.456424 4.808265 5.287012 35 H 2.096649 3.028664 4.383258 4.523661 5.067782 36 C 2.469174 2.771064 4.233427 4.861381 4.664062 37 H 3.400404 3.817540 5.300635 5.874330 5.708719 38 H 2.811396 3.007516 4.293319 5.085208 4.713767 39 C 2.819251 2.443975 3.800095 4.438782 3.905881 40 H 3.798816 3.261731 4.450559 5.209298 4.351693 41 H 3.229948 2.965711 4.290884 4.711006 4.373633 42 C 9.115306 8.004847 8.262795 9.006912 7.391684 43 H 9.939195 8.799091 8.948510 9.718942 8.044682 44 H 9.040856 8.030782 8.466468 9.262945 7.691151 45 H 9.497184 8.386693 8.654335 9.301108 7.761512 46 H 6.945762 5.647994 5.213810 5.933926 4.206248 21 22 23 24 25 21 C 0.000000 22 H 1.094720 0.000000 23 H 1.097519 1.757861 0.000000 24 C 1.530323 2.146957 2.171784 0.000000 25 H 2.151115 2.443295 2.488418 1.095945 0.000000 26 H 2.149803 2.450602 3.065878 1.098972 1.758162 27 C 2.581166 3.501218 2.870038 1.529881 2.152115 28 H 2.887385 3.856386 2.743925 2.175971 2.484707 29 H 3.504129 4.288597 3.854278 2.150335 2.463381 30 C 3.102739 4.093877 3.500991 2.561234 3.491647 31 H 4.163763 5.164115 4.470586 3.478959 4.287375 32 H 3.236803 4.053845 3.919507 2.714202 3.737293 33 C 4.420153 5.481176 4.292941 4.531630 5.355320 34 H 4.727692 5.821240 4.526349 4.555711 5.233917 35 H 5.189585 6.218337 5.213309 5.239054 6.142168 36 C 4.839432 5.822347 4.438345 5.328375 6.064108 37 H 5.922479 6.912711 5.499323 6.339601 7.054717 38 H 4.576102 5.532953 3.956504 5.099431 5.673846 39 C 4.751237 5.574820 4.460633 5.582070 6.411658 40 H 5.299916 6.022500 4.855427 6.289667 7.031833 41 H 5.449673 6.255097 5.324397 6.205969 7.124988 42 C 8.980459 9.005412 8.550112 10.457233 10.989783 43 H 9.546454 9.479637 9.083571 11.047121 11.501963 44 H 9.162726 9.300491 8.643722 10.591896 11.122035 45 H 9.513457 9.542778 9.179617 10.978901 11.584775 46 H 5.640446 5.324091 5.411411 7.168064 7.581682 26 27 28 29 30 26 H 0.000000 27 C 2.149870 0.000000 28 H 3.068177 1.097698 0.000000 29 H 2.440445 1.095839 1.761996 0.000000 30 C 2.825353 1.529367 2.149370 2.135609 0.000000 31 H 3.701073 2.166187 2.582478 2.357307 1.091505 32 H 2.549178 2.175398 3.060568 2.593730 1.095198 33 C 5.092278 3.503866 3.302091 4.231799 2.501276 34 H 5.191625 3.286307 2.894403 3.831149 2.580110 35 H 5.625724 4.184300 4.169789 4.781307 2.905647 36 C 6.028720 4.541048 4.116038 5.405916 3.790759 37 H 7.030933 5.427342 4.951900 6.198364 4.619958 38 H 5.949181 4.393247 3.754508 5.286591 4.015017 39 C 6.160362 5.144954 4.927421 6.120700 4.286990 40 H 6.936903 5.969168 5.643209 6.982097 5.265399 41 H 6.641861 5.713144 5.634939 6.621254 4.617879 42 C 10.966400 10.852719 10.624550 11.947765 10.440283 43 H 11.569126 11.533062 11.283381 12.627136 11.227060 44 H 11.177308 10.851288 10.533701 11.943223 10.421781 45 H 11.410925 11.357564 11.203487 12.445329 10.824589 46 H 7.548808 7.998034 7.976062 9.041602 7.913959 31 32 33 34 35 31 H 0.000000 32 H 1.752955 0.000000 33 C 2.457040 3.269696 0.000000 34 H 2.248818 3.540641 1.092958 0.000000 35 H 2.622115 3.425279 1.096017 1.771045 0.000000 36 C 3.931995 4.535877 1.520541 2.156594 2.172663 37 H 4.551945 5.373123 2.146157 2.551783 2.434396 38 H 4.258612 4.879768 2.154264 2.416806 3.066032 39 C 4.674755 4.745861 2.484954 3.431536 2.843399 40 H 5.692255 5.750000 3.446728 4.280204 3.860155 41 H 4.887142 4.915756 2.801681 3.830877 2.723596 42 C 11.167448 10.621554 9.251455 10.102363 9.632142 43 H 11.995324 11.414897 10.131434 10.946080 10.573007 44 H 11.075356 10.699083 9.010741 9.814721 9.394409 45 H 11.529118 10.926291 9.626194 10.539427 9.895252 46 H 8.880171 7.936504 7.692727 8.476716 8.275289 36 37 38 39 40 36 C 0.000000 37 H 1.092292 0.000000 38 H 1.095344 1.770403 0.000000 39 C 1.520258 2.159865 2.150469 0.000000 40 H 2.174547 2.568959 2.455210 1.091413 0.000000 41 H 2.170332 2.471910 3.066543 1.096019 1.770968 42 C 8.066945 8.390148 8.012128 6.823306 5.925201 43 H 8.943632 9.299165 8.799151 7.747942 6.841448 44 H 7.719370 7.924211 7.641880 6.579502 5.593548 45 H 8.495648 8.780627 8.570204 7.163341 6.326224 46 H 6.994572 7.799753 6.790260 5.847263 5.417232 41 42 43 44 45 41 H 0.000000 42 C 7.058041 0.000000 43 H 8.054855 1.094843 0.000000 44 H 6.831828 1.094839 1.775688 0.000000 45 H 7.236709 1.096531 1.777717 1.776808 0.000000 46 H 6.367401 4.157822 4.407176 4.810774 4.706623 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825081 -1.227707 0.968939 2 8 0 3.521767 1.387654 0.067387 3 8 0 3.044787 -1.837237 0.810319 4 8 0 1.214399 -1.532718 2.002146 5 6 0 3.777696 -1.695226 -0.413971 6 1 0 4.235723 -2.676437 -0.562183 7 6 0 4.873594 -0.628044 -0.355157 8 1 0 5.292033 -0.596509 0.659405 9 1 0 5.681896 -0.959904 -1.019977 10 6 0 4.479561 0.786389 -0.795306 11 1 0 4.050434 0.719924 -1.808806 12 8 0 1.457292 -0.410086 0.066749 13 1 0 -0.079994 0.417390 0.206239 14 1 0 2.716634 0.828007 0.044667 15 7 0 -0.986286 0.906117 0.292453 16 7 0 -3.290455 0.727806 0.384973 17 6 0 -2.084649 0.175434 0.301336 18 6 0 -1.935527 -1.314545 0.163585 19 1 0 -2.391830 -1.803170 1.032323 20 1 0 -0.868410 -1.540101 0.204489 21 6 0 -2.545502 -1.861719 -1.140809 22 1 0 -2.073226 -2.829332 -1.338523 23 1 0 -2.269521 -1.201865 -1.973260 24 6 0 -4.062470 -2.058634 -1.096944 25 1 0 -4.389584 -2.502851 -2.043919 26 1 0 -4.298085 -2.790703 -0.311897 27 6 0 -4.872672 -0.786980 -0.838095 28 1 0 -4.751850 -0.074214 -1.664115 29 1 0 -5.936216 -1.047607 -0.795545 30 6 0 -4.512363 -0.084700 0.471845 31 1 0 -5.307341 0.603291 0.765207 32 1 0 -4.408973 -0.808556 1.287198 33 6 0 -3.470274 2.186993 0.372625 34 1 0 -4.369873 2.399437 -0.210597 35 1 0 -3.643755 2.528260 1.399608 36 6 0 -2.269144 2.885943 -0.244464 37 1 0 -2.357227 3.963316 -0.087585 38 1 0 -2.246006 2.700903 -1.323818 39 6 0 -0.991368 2.359480 0.389025 40 1 0 -0.103391 2.731104 -0.125342 41 1 0 -0.923415 2.654310 1.442456 42 6 0 5.689374 1.707951 -0.836000 43 1 0 6.443099 1.329685 -1.534209 44 1 0 5.394057 2.711972 -1.157562 45 1 0 6.145096 1.784006 0.158442 46 1 0 3.082926 -1.506544 -1.237157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5722331 0.1473602 0.1283869 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1673.5555878355 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1673.5189297145 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01756 SCF Done: E(RwB97XD) = -959.373104340 A.U. after 11 cycles Convg = 0.8588D-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 6 0.000500843 0.003206269 0.001719919 2 8 0.000254149 -0.000373234 -0.000260914 3 8 0.000176811 -0.000903125 0.000013468 4 8 0.000619967 -0.000781865 -0.001050617 5 6 0.000044308 0.000275186 -0.000549451 6 1 -0.000045311 0.000023172 0.000090549 7 6 -0.000113201 -0.000095647 0.000343633 8 1 0.000027478 0.000031164 -0.000058483 9 1 0.000078712 -0.000045052 0.000082126 10 6 -0.000147530 0.000327581 0.000037900 11 1 -0.000141482 -0.000194954 0.000127493 12 8 -0.000988829 -0.000950977 0.000679776 13 1 -0.001682387 -0.001439424 -0.001941741 14 1 0.000475665 0.000471141 -0.000072123 15 7 0.000735423 0.000264123 0.000344004 16 7 -0.000618722 0.000069702 -0.000243393 17 6 0.001085358 -0.000563300 0.000560475 18 6 -0.000402272 0.000694245 -0.000255114 19 1 0.000153985 -0.000095827 -0.000062526 20 1 -0.000068964 0.000029662 -0.000064338 21 6 -0.000090364 0.000002621 0.000196481 22 1 0.000009312 -0.000070324 0.000077391 23 1 0.000011399 -0.000039469 -0.000024294 24 6 0.000073701 -0.000050911 -0.000036696 25 1 -0.000103944 0.000056384 0.000018136 26 1 0.000002186 0.000030528 0.000016967 27 6 -0.000047800 0.000174926 -0.000000434 28 1 0.000015877 -0.000022792 0.000024574 29 1 0.000033094 -0.000020620 0.000037076 30 6 0.000259469 -0.000137980 -0.000174954 31 1 -0.000079249 -0.000014647 0.000004530 32 1 0.000020793 0.000089028 0.000046100 33 6 0.000084256 0.000224731 0.000041969 34 1 -0.000008527 0.000021562 -0.000070375 35 1 -0.000104815 -0.000094730 -0.000051110 36 6 -0.000009531 -0.000033492 0.000219448 37 1 0.000079927 0.000018252 -0.000061808 38 1 -0.000075294 0.000068663 -0.000006849 39 6 -0.000167777 -0.000004291 -0.000065859 40 1 -0.000005507 -0.000029359 0.000064129 41 1 0.000079291 0.000076434 0.000075958 42 6 0.000058993 -0.000055228 -0.000021104 43 1 -0.000104053 0.000016909 0.000108701 44 1 0.000045392 -0.000007808 -0.000029153 45 1 -0.000027816 -0.000037319 -0.000021335 46 1 0.000106990 -0.000109905 0.000191869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206269 RMS 0.000490779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001890210 RMS 0.000310048 Search for a local minimum. Step number 7 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -1.78D-04 DEPred=-2.63D-04 R= 6.78D-01 SS= 1.41D+00 RLast= 9.77D-02 DXNew= 1.0085D+00 2.9306D-01 Trust test= 6.78D-01 RLast= 9.77D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00382 0.00480 0.00541 0.00566 Eigenvalues --- 0.00617 0.00653 0.00768 0.00959 0.00978 Eigenvalues --- 0.01236 0.01346 0.01587 0.01759 0.01791 Eigenvalues --- 0.01905 0.02619 0.02797 0.02989 0.03255 Eigenvalues --- 0.03471 0.03506 0.03675 0.03853 0.04238 Eigenvalues --- 0.04473 0.04524 0.04666 0.04733 0.04763 Eigenvalues --- 0.04766 0.04979 0.05231 0.05259 0.05337 Eigenvalues --- 0.05660 0.05709 0.05717 0.05805 0.05895 Eigenvalues --- 0.05933 0.06111 0.06421 0.07204 0.07249 Eigenvalues --- 0.07727 0.07866 0.08159 0.08505 0.08607 Eigenvalues --- 0.08620 0.08722 0.08971 0.09065 0.09311 Eigenvalues --- 0.09479 0.09600 0.09817 0.10685 0.11809 Eigenvalues --- 0.12066 0.12415 0.12467 0.12652 0.13245 Eigenvalues --- 0.14126 0.14192 0.15986 0.16000 0.16003 Eigenvalues --- 0.16044 0.16539 0.17042 0.17971 0.18418 Eigenvalues --- 0.19533 0.20239 0.20634 0.21676 0.22242 Eigenvalues --- 0.22453 0.23291 0.24525 0.25038 0.25581 Eigenvalues --- 0.27379 0.27948 0.28790 0.28870 0.29061 Eigenvalues --- 0.29101 0.29190 0.29393 0.30214 0.30811 Eigenvalues --- 0.31522 0.33377 0.33795 0.33881 0.33890 Eigenvalues --- 0.33934 0.33947 0.33998 0.34038 0.34055 Eigenvalues --- 0.34122 0.34131 0.34144 0.34150 0.34212 Eigenvalues --- 0.34237 0.34251 0.34261 0.34276 0.34364 Eigenvalues --- 0.34415 0.34460 0.34508 0.34538 0.34621 Eigenvalues --- 0.34641 0.34833 0.36692 0.40759 0.42329 Eigenvalues --- 0.48492 0.50316 0.50976 0.54551 0.59916 Eigenvalues --- 0.76007 0.868471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvalue 133 is 1.00D+03 Eigenvector: D39 D40 D2 D1 D3 1 0.48827 -0.48827 0.34976 -0.32331 0.28412 D4 D42 D45 A10 D46 1 -0.28412 0.10241 -0.09616 0.09575 -0.09137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.71893307D-05. DIIS coeffs: 1.04541 -0.04466 -0.00075 New curvilinear step failed, DQL= 5.36D+00 SP=-4.97D-01. New curvilinear step failed, DQL= 5.37D+00 SP=-4.98D-01. New curvilinear step failed, DQL= 5.37D+00 SP=-4.99D-01. New curvilinear step failed, DQL= 5.38D+00 SP=-5.00D-01. New curvilinear step failed, DQL= 5.39D+00 SP=-5.01D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-5.02D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-5.03D-01. New curvilinear step failed, DQL= 5.41D+00 SP=-5.05D-01. Iteration 1 RMS(Cart)= 0.00180213 RMS(Int)= 0.00143053 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00142797 Iteration 3 RMS(Cart)= 0.00002889 RMS(Int)= 0.00142542 Iteration 4 RMS(Cart)= 0.00002878 RMS(Int)= 0.00142288 Iteration 5 RMS(Cart)= 0.00002868 RMS(Int)= 0.00142035 Iteration 6 RMS(Cart)= 0.00002857 RMS(Int)= 0.00141783 Iteration 7 RMS(Cart)= 0.00002847 RMS(Int)= 0.00141532 Iteration 8 RMS(Cart)= 0.00002837 RMS(Int)= 0.00141281 Iteration 9 RMS(Cart)= 0.00002826 RMS(Int)= 0.00141032 Iteration 10 RMS(Cart)= 0.00002816 RMS(Int)= 0.00140783 Iteration 11 RMS(Cart)= 0.00002806 RMS(Int)= 0.00140536 Iteration 12 RMS(Cart)= 0.00002796 RMS(Int)= 0.00140289 Iteration 13 RMS(Cart)= 0.00002786 RMS(Int)= 0.00140043 Iteration 14 RMS(Cart)= 0.00002776 RMS(Int)= 0.00139798 Iteration 15 RMS(Cart)= 0.00002766 RMS(Int)= 0.00139554 Iteration 16 RMS(Cart)= 0.00002756 RMS(Int)= 0.00139311 Iteration 17 RMS(Cart)= 0.00002746 RMS(Int)= 0.00139068 Iteration 18 RMS(Cart)= 0.00002736 RMS(Int)= 0.00138827 Iteration 19 RMS(Cart)= 0.00002727 RMS(Int)= 0.00138586 Iteration 20 RMS(Cart)= 0.00002717 RMS(Int)= 0.00138347 Iteration 21 RMS(Cart)= 0.00002707 RMS(Int)= 0.00138108 Iteration 22 RMS(Cart)= 0.00002698 RMS(Int)= 0.00137869 Iteration 23 RMS(Cart)= 0.00002688 RMS(Int)= 0.00137632 Iteration 24 RMS(Cart)= 0.00002679 RMS(Int)= 0.00137396 Iteration 25 RMS(Cart)= 0.00002669 RMS(Int)= 0.00137160 Iteration 26 RMS(Cart)= 0.00002660 RMS(Int)= 0.00136926 Iteration 27 RMS(Cart)= 0.00002651 RMS(Int)= 0.00136692 Iteration 28 RMS(Cart)= 0.00002641 RMS(Int)= 0.00136458 Iteration 29 RMS(Cart)= 0.00002632 RMS(Int)= 0.00136226 Iteration 30 RMS(Cart)= 0.00002623 RMS(Int)= 0.00135995 Iteration 31 RMS(Cart)= 0.00002614 RMS(Int)= 0.00135764 Iteration 32 RMS(Cart)= 0.00002605 RMS(Int)= 0.00135534 Iteration 33 RMS(Cart)= 0.00002596 RMS(Int)= 0.00135305 Iteration 34 RMS(Cart)= 0.00002587 RMS(Int)= 0.00135077 Iteration 35 RMS(Cart)= 0.00002578 RMS(Int)= 0.00134849 Iteration 36 RMS(Cart)= 0.00002569 RMS(Int)= 0.00134622 Iteration 37 RMS(Cart)= 0.00002560 RMS(Int)= 0.00134397 Iteration 38 RMS(Cart)= 0.00002551 RMS(Int)= 0.00134171 Iteration 39 RMS(Cart)= 0.00002543 RMS(Int)= 0.00133947 Iteration 40 RMS(Cart)= 0.00002534 RMS(Int)= 0.00133723 Iteration 41 RMS(Cart)= 0.00002525 RMS(Int)= 0.00133500 Iteration 42 RMS(Cart)= 0.00002517 RMS(Int)= 0.00133278 Iteration 43 RMS(Cart)= 0.00002508 RMS(Int)= 0.00133057 Iteration 44 RMS(Cart)= 0.00002500 RMS(Int)= 0.00132836 Iteration 45 RMS(Cart)= 0.00002491 RMS(Int)= 0.00132617 Iteration 46 RMS(Cart)= 0.00002483 RMS(Int)= 0.00132397 Iteration 47 RMS(Cart)= 0.00002474 RMS(Int)= 0.00132179 Iteration 48 RMS(Cart)= 0.00002466 RMS(Int)= 0.00131961 Iteration 49 RMS(Cart)= 0.00002458 RMS(Int)= 0.00131744 Iteration 50 RMS(Cart)= 0.00002450 RMS(Int)= 0.00131528 Iteration 51 RMS(Cart)= 0.00002441 RMS(Int)= 0.00131313 Iteration 52 RMS(Cart)= 0.00002433 RMS(Int)= 0.00131098 Iteration 53 RMS(Cart)= 0.00002425 RMS(Int)= 0.00130884 Iteration 54 RMS(Cart)= 0.00002417 RMS(Int)= 0.00130671 Iteration 55 RMS(Cart)= 0.00002409 RMS(Int)= 0.00130458 Iteration 56 RMS(Cart)= 0.00002401 RMS(Int)= 0.00130246 Iteration 57 RMS(Cart)= 0.00002393 RMS(Int)= 0.00130035 Iteration 58 RMS(Cart)= 0.00002385 RMS(Int)= 0.00129825 Iteration 59 RMS(Cart)= 0.00002377 RMS(Int)= 0.00129615 Iteration 60 RMS(Cart)= 0.00002369 RMS(Int)= 0.00129406 Iteration 61 RMS(Cart)= 0.00002361 RMS(Int)= 0.00129197 Iteration 62 RMS(Cart)= 0.00002354 RMS(Int)= 0.00128990 Iteration 63 RMS(Cart)= 0.00002346 RMS(Int)= 0.00128783 Iteration 64 RMS(Cart)= 0.00002338 RMS(Int)= 0.00128576 Iteration 65 RMS(Cart)= 0.00002331 RMS(Int)= 0.00128371 Iteration 66 RMS(Cart)= 0.00002323 RMS(Int)= 0.00128166 Iteration 67 RMS(Cart)= 0.00002315 RMS(Int)= 0.00127961 Iteration 68 RMS(Cart)= 0.00002308 RMS(Int)= 0.00127757 Iteration 69 RMS(Cart)= 0.00002300 RMS(Int)= 0.00127554 Iteration 70 RMS(Cart)= 0.00002293 RMS(Int)= 0.00127352 Iteration 71 RMS(Cart)= 0.00002286 RMS(Int)= 0.00127150 Iteration 72 RMS(Cart)= 0.00002278 RMS(Int)= 0.00126949 Iteration 73 RMS(Cart)= 0.00002271 RMS(Int)= 0.00126749 Iteration 74 RMS(Cart)= 0.00002263 RMS(Int)= 0.00126549 Iteration 75 RMS(Cart)= 0.00002256 RMS(Int)= 0.00126350 Iteration 76 RMS(Cart)= 0.00002249 RMS(Int)= 0.00126152 Iteration 77 RMS(Cart)= 0.00002242 RMS(Int)= 0.00125954 Iteration 78 RMS(Cart)= 0.00002235 RMS(Int)= 0.00125756 Iteration 79 RMS(Cart)= 0.00002227 RMS(Int)= 0.00125560 Iteration 80 RMS(Cart)= 0.00002220 RMS(Int)= 0.00125364 Iteration 81 RMS(Cart)= 0.00002213 RMS(Int)= 0.00125169 Iteration 82 RMS(Cart)= 0.00002206 RMS(Int)= 0.00124974 Iteration 83 RMS(Cart)= 0.00002199 RMS(Int)= 0.00124780 Iteration 84 RMS(Cart)= 0.00002192 RMS(Int)= 0.00124586 Iteration 85 RMS(Cart)= 0.00002185 RMS(Int)= 0.00124393 Iteration 86 RMS(Cart)= 0.00002178 RMS(Int)= 0.00124201 Iteration 87 RMS(Cart)= 0.00002172 RMS(Int)= 0.00124009 Iteration 88 RMS(Cart)= 0.00002165 RMS(Int)= 0.00123818 Iteration 89 RMS(Cart)= 0.00002158 RMS(Int)= 0.00123628 Iteration 90 RMS(Cart)= 0.00002151 RMS(Int)= 0.00123438 Iteration 91 RMS(Cart)= 0.00002144 RMS(Int)= 0.00123249 Iteration 92 RMS(Cart)= 0.00002138 RMS(Int)= 0.00123060 Iteration 93 RMS(Cart)= 0.00002131 RMS(Int)= 0.00122872 Iteration 94 RMS(Cart)= 0.00002124 RMS(Int)= 0.00122685 Iteration 95 RMS(Cart)= 0.00002118 RMS(Int)= 0.00122498 Iteration 96 RMS(Cart)= 0.00002111 RMS(Int)= 0.00122311 Iteration 97 RMS(Cart)= 0.00002105 RMS(Int)= 0.00122126 Iteration 98 RMS(Cart)= 0.00002098 RMS(Int)= 0.00121940 Iteration 99 RMS(Cart)= 0.00002092 RMS(Int)= 0.00121756 Iteration100 RMS(Cart)= 0.00002085 RMS(Int)= 0.00121572 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00637829 RMS(Int)= 0.00028294 Iteration 2 RMS(Cart)= 0.00341613 RMS(Int)= 0.00001187 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000255 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59407 -0.00016 0.00001 0.00057 0.00007 2.59414 R2 2.34012 0.00121 0.00003 0.00199 0.00023 2.34035 R3 2.40354 -0.00189 -0.00004 -0.00329 -0.00037 2.40316 R4 2.68788 0.00062 0.00003 0.00137 0.00017 2.68805 R5 1.85344 -0.00013 0.00000 -0.00033 -0.00003 1.85341 R6 2.70977 -0.00022 -0.00002 -0.00037 -0.00006 2.70971 R7 2.06537 -0.00002 0.00000 -0.00004 -0.00001 2.06536 R8 2.89278 0.00009 0.00003 0.00092 0.00011 2.89289 R9 2.06659 0.00021 0.00001 0.00050 0.00006 2.06665 R10 2.07476 0.00006 0.00000 0.00019 0.00002 2.07478 R11 2.07480 0.00001 0.00000 0.00000 0.00000 2.07480 R12 2.89666 0.00030 0.00002 0.00167 0.00018 2.89684 R13 2.08363 0.00010 0.00001 0.00034 0.00004 2.08367 R14 2.87498 -0.00001 0.00000 -0.00002 0.00000 2.87498 R15 3.30968 -0.00118 0.00039 0.00984 0.00137 3.31105 R16 3.33755 -0.00031 -0.00007 -0.00605 -0.00067 3.33687 R17 1.95260 0.00106 -0.00012 -0.00240 -0.00036 1.95224 R18 2.49299 0.00013 0.00002 0.00119 0.00014 2.49313 R19 2.75253 0.00015 0.00000 0.00031 0.00003 2.75256 R20 2.51133 -0.00032 -0.00002 -0.00137 -0.00016 2.51117 R21 2.77782 0.00012 0.00000 0.00042 0.00005 2.77786 R22 2.77842 0.00013 0.00000 0.00021 0.00002 2.77844 R23 2.84167 -0.00055 -0.00003 -0.00241 -0.00027 2.84140 R24 2.07153 0.00014 0.00001 0.00045 0.00005 2.07158 R25 2.06256 0.00006 0.00001 0.00025 0.00004 2.06260 R26 2.91098 0.00012 0.00000 0.00026 0.00003 2.91101 R27 2.06872 0.00006 0.00000 0.00023 0.00003 2.06875 R28 2.07401 -0.00005 0.00000 -0.00013 -0.00002 2.07400 R29 2.89189 0.00005 0.00001 0.00038 0.00004 2.89193 R30 2.07104 -0.00006 0.00000 -0.00025 -0.00003 2.07101 R31 2.07676 -0.00002 0.00000 -0.00005 -0.00001 2.07675 R32 2.89106 0.00011 0.00001 0.00066 0.00008 2.89113 R33 2.07435 0.00001 0.00000 0.00000 0.00000 2.07435 R34 2.07084 0.00003 0.00000 0.00008 0.00001 2.07084 R35 2.89008 0.00002 0.00000 0.00020 0.00002 2.89010 R36 2.06264 -0.00007 0.00000 -0.00020 -0.00002 2.06262 R37 2.06962 -0.00009 0.00000 -0.00028 -0.00003 2.06959 R38 2.06539 -0.00004 0.00000 -0.00014 -0.00002 2.06538 R39 2.07117 -0.00003 0.00000 -0.00014 -0.00002 2.07116 R40 2.87341 -0.00003 0.00000 -0.00017 -0.00002 2.87339 R41 2.06413 0.00001 0.00000 0.00004 0.00000 2.06414 R42 2.06990 -0.00002 0.00000 -0.00011 -0.00001 2.06989 R43 2.87287 0.00001 0.00000 0.00021 0.00002 2.87290 R44 2.06247 0.00004 0.00000 0.00010 0.00001 2.06248 R45 2.07118 -0.00004 0.00000 -0.00023 -0.00003 2.07115 R46 2.06895 0.00012 0.00000 0.00035 0.00004 2.06899 R47 2.06895 -0.00001 0.00000 0.00000 0.00000 2.06895 R48 2.07214 0.00002 0.00000 0.00006 0.00001 2.07215 A1 2.01000 0.00013 0.00001 0.00003 0.00001 2.01000 A2 2.04925 -0.00118 -0.00005 -0.00392 -0.00046 2.04879 A3 2.22378 0.00107 0.00005 0.00410 0.00045 2.22423 A4 1.87289 0.00117 0.00022 0.00780 0.00100 1.87389 A5 2.10461 -0.00166 -0.00014 -0.00584 -0.00074 2.10388 A6 1.81426 0.00005 0.00006 0.00049 0.00011 1.81437 A7 1.98465 0.00016 0.00003 0.00143 0.00017 1.98482 A8 1.91245 -0.00007 -0.00008 -0.00002 -0.00007 1.91238 A9 1.90823 0.00000 0.00002 -0.00028 0.00000 1.90823 A10 1.89554 -0.00002 -0.00001 -0.00074 -0.00008 1.89545 A11 1.94278 -0.00011 -0.00002 -0.00088 -0.00011 1.94266 A12 1.90538 -0.00013 0.00000 -0.00122 -0.00012 1.90526 A13 1.86823 -0.00019 0.00000 -0.00100 -0.00009 1.86814 A14 2.03558 0.00046 0.00002 0.00428 0.00043 2.03600 A15 1.86256 0.00011 0.00001 0.00014 0.00002 1.86259 A16 1.91432 -0.00019 -0.00004 -0.00098 -0.00013 1.91419 A17 1.86950 -0.00008 0.00001 -0.00152 -0.00014 1.86937 A18 1.97035 0.00034 0.00004 0.00438 0.00047 1.97082 A19 1.89749 0.00005 0.00006 0.00150 0.00021 1.89769 A20 1.87092 -0.00018 -0.00003 -0.00162 -0.00019 1.87073 A21 1.88427 -0.00004 -0.00001 -0.00001 -0.00001 1.88426 A22 1.94144 -0.00019 -0.00003 -0.00258 -0.00029 1.94115 A23 1.89802 0.00003 -0.00002 -0.00178 -0.00020 1.89782 A24 2.09559 -0.00180 -0.00042 -0.02358 -0.00277 2.09282 A25 3.13771 0.00153 0.00037 0.01928 0.00230 3.14001 A26 2.05878 0.00058 0.00000 0.00341 0.00034 2.05912 A27 2.07207 -0.00053 -0.00003 -0.00435 -0.00046 2.07160 A28 2.15232 -0.00005 0.00003 0.00089 0.00012 2.15244 A29 2.12728 -0.00012 -0.00001 -0.00068 -0.00008 2.12720 A30 2.12111 0.00014 0.00001 0.00057 0.00007 2.12118 A31 2.03466 -0.00002 0.00000 0.00004 0.00001 2.03466 A32 2.12427 -0.00009 -0.00002 -0.00109 -0.00013 2.12413 A33 2.05513 -0.00032 -0.00001 -0.00054 -0.00007 2.05506 A34 2.10318 0.00042 0.00003 0.00172 0.00021 2.10338 A35 1.90475 0.00010 -0.00001 0.00013 0.00001 1.90476 A36 1.87369 0.00009 0.00001 0.00086 0.00010 1.87379 A37 1.97171 -0.00026 -0.00002 -0.00213 -0.00024 1.97147 A38 1.85997 -0.00002 0.00000 0.00019 0.00002 1.85999 A39 1.92613 0.00005 0.00000 -0.00056 -0.00006 1.92607 A40 1.92354 0.00006 0.00002 0.00168 0.00019 1.92373 A41 1.87137 0.00006 0.00000 0.00074 0.00008 1.87145 A42 1.90618 0.00003 0.00000 0.00012 0.00001 1.90620 A43 1.99759 -0.00005 0.00000 -0.00062 -0.00006 1.99753 A44 1.86079 -0.00003 0.00000 -0.00030 -0.00003 1.86076 A45 1.89557 0.00002 0.00000 0.00000 0.00000 1.89556 A46 1.92663 -0.00002 0.00000 0.00010 0.00001 1.92664 A47 1.89997 -0.00009 -0.00001 -0.00106 -0.00012 1.89985 A48 1.89517 0.00003 0.00000 -0.00012 -0.00001 1.89516 A49 2.00739 0.00001 0.00001 0.00103 0.00012 2.00751 A50 1.85798 0.00003 0.00000 0.00034 0.00004 1.85802 A51 1.90185 0.00003 0.00000 0.00009 0.00001 1.90186 A52 1.89578 -0.00001 -0.00001 -0.00032 -0.00004 1.89575 A53 1.93277 -0.00006 0.00000 -0.00027 -0.00003 1.93274 A54 1.89954 0.00001 0.00000 -0.00028 -0.00003 1.89951 A55 1.98432 0.00003 0.00001 0.00067 0.00007 1.98440 A56 1.86552 -0.00001 0.00000 -0.00035 -0.00004 1.86548 A57 1.89699 0.00003 0.00000 -0.00002 0.00000 1.89698 A58 1.88032 0.00001 0.00000 0.00021 0.00002 1.88034 A59 1.98126 -0.00025 -0.00003 -0.00198 -0.00023 1.98103 A60 1.84722 0.00007 0.00000 -0.00005 0.00000 1.84721 A61 1.90800 0.00005 0.00000 0.00041 0.00004 1.90805 A62 1.92629 0.00007 0.00001 0.00047 0.00006 1.92635 A63 1.93522 0.00012 0.00001 0.00089 0.00010 1.93531 A64 1.86008 -0.00005 0.00001 0.00037 0.00005 1.86012 A65 1.87345 0.00000 0.00000 0.00026 0.00003 1.87348 A66 1.89707 -0.00005 -0.00002 -0.00109 -0.00013 1.89694 A67 1.94228 0.00001 0.00001 -0.00001 0.00000 1.94229 A68 1.88515 0.00002 0.00001 0.00055 0.00006 1.88521 A69 1.92226 -0.00001 0.00000 0.00017 0.00002 1.92228 A70 1.94140 0.00003 0.00001 0.00012 0.00002 1.94142 A71 1.90859 0.00000 -0.00001 -0.00116 -0.00013 1.90846 A72 1.91659 0.00008 0.00002 0.00140 0.00016 1.91675 A73 1.91309 -0.00014 0.00000 -0.00060 -0.00006 1.91303 A74 1.88584 -0.00003 0.00000 0.00000 0.00000 1.88584 A75 1.92783 0.00006 0.00000 0.00012 0.00001 1.92784 A76 1.91172 0.00003 0.00000 0.00025 0.00002 1.91174 A77 1.89741 0.00009 -0.00001 0.00049 0.00004 1.89745 A78 1.88143 -0.00001 -0.00001 -0.00091 -0.00010 1.88133 A79 1.90913 0.00003 0.00001 0.00103 0.00011 1.90924 A80 1.94931 -0.00007 -0.00001 -0.00067 -0.00007 1.94923 A81 1.93849 -0.00008 0.00000 -0.00064 -0.00006 1.93843 A82 1.88697 0.00005 0.00001 0.00072 0.00009 1.88706 A83 1.93395 0.00014 0.00001 0.00070 0.00008 1.93403 A84 1.92715 -0.00009 0.00000 -0.00036 -0.00004 1.92711 A85 1.92650 -0.00002 0.00000 0.00005 0.00001 1.92650 A86 1.89149 -0.00003 -0.00001 -0.00036 -0.00004 1.89145 A87 1.89252 -0.00004 0.00000 -0.00006 -0.00001 1.89251 A88 1.89110 0.00004 0.00000 0.00002 0.00001 1.89111 D1 3.01014 -0.00045 0.00106 0.00119 0.00118 3.01132 D2 -0.14890 0.00065 -0.00046 0.01306 0.00084 -0.14806 D3 -3.13226 -0.00038 0.00098 0.00140 0.00112 -3.13114 D4 -0.01054 0.00086 -0.00075 0.01487 0.00073 -0.00981 D5 -1.06700 -0.00030 0.00021 -0.02048 -0.00183 -1.06883 D6 1.02335 -0.00010 0.00027 -0.01670 -0.00140 1.02195 D7 3.07226 -0.00015 0.00025 -0.01889 -0.00164 3.07062 D8 -2.48940 -0.00014 -0.00002 -0.01454 -0.00148 -2.49089 D9 1.72042 -0.00026 -0.00011 -0.01527 -0.00165 1.71877 D10 -0.46607 -0.00017 -0.00004 -0.01515 -0.00156 -0.46762 D11 0.57999 0.00012 0.00084 0.00362 0.00121 0.58120 D12 2.58984 0.00008 0.00086 0.00264 0.00113 2.59097 D13 -1.60123 0.00013 0.00088 0.00267 0.00115 -1.60008 D14 -1.43877 -0.00004 0.00074 0.00233 0.00097 -1.43780 D15 0.57108 -0.00008 0.00075 0.00135 0.00089 0.57197 D16 2.66319 -0.00003 0.00078 0.00138 0.00092 2.66411 D17 2.75021 0.00005 0.00075 0.00399 0.00114 2.75136 D18 -1.52312 0.00002 0.00076 0.00302 0.00106 -1.52206 D19 0.56899 0.00007 0.00079 0.00305 0.00109 0.57008 D20 1.14728 0.00014 0.00084 0.00360 0.00120 1.14848 D21 -0.95067 -0.00010 0.00075 -0.00099 0.00065 -0.95001 D22 -3.03179 0.00001 0.00081 0.00272 0.00108 -3.03072 D23 -1.02941 0.00012 0.00086 0.00276 0.00114 -1.02827 D24 -3.12736 -0.00012 0.00077 -0.00183 0.00059 -3.12677 D25 1.07470 -0.00001 0.00082 0.00187 0.00101 1.07571 D26 -3.04448 0.00014 0.00086 0.00391 0.00125 -3.04322 D27 1.14076 -0.00010 0.00077 -0.00068 0.00071 1.14147 D28 -0.94036 0.00000 0.00083 0.00303 0.00113 -0.93924 D29 -3.08179 0.00010 0.00004 0.00752 0.00079 -3.08100 D30 -0.98591 0.00010 0.00003 0.00729 0.00076 -0.98515 D31 1.10466 0.00007 0.00004 0.00711 0.00075 1.10541 D32 1.03967 -0.00007 0.00003 0.00479 0.00051 1.04018 D33 3.13554 -0.00008 0.00003 0.00456 0.00049 3.13603 D34 -1.05707 -0.00010 0.00003 0.00438 0.00047 -1.05660 D35 -1.03323 0.00008 0.00008 0.00747 0.00082 -1.03241 D36 1.06265 0.00007 0.00007 0.00724 0.00079 1.06344 D37 -3.12996 0.00005 0.00007 0.00706 0.00078 -3.12918 D38 0.71701 0.00017 0.00190 0.09295 0.01119 0.72820 D39 -1.80603 0.00002 0.00000 0.00168 0.00017 -1.80587 D40 1.34237 0.00014 -0.00002 0.00846 0.00082 1.34319 D41 -3.12045 0.00003 0.00000 0.00437 0.00044 -3.12001 D42 -0.01624 0.00017 0.00002 0.00709 0.00073 -0.01551 D43 0.01399 -0.00010 0.00003 -0.00277 -0.00025 0.01374 D44 3.11820 0.00004 0.00005 -0.00005 0.00004 3.11824 D45 2.60075 -0.00011 0.00003 -0.00347 -0.00031 2.60043 D46 0.48483 -0.00007 0.00005 -0.00241 -0.00019 0.48464 D47 -1.56300 -0.00014 0.00004 -0.00331 -0.00030 -1.56330 D48 -0.53365 0.00002 0.00001 0.00370 0.00038 -0.53327 D49 -2.64956 0.00006 0.00003 0.00475 0.00050 -2.64906 D50 1.58579 -0.00001 0.00001 0.00385 0.00040 1.58619 D51 -3.08004 0.00004 -0.00008 -0.00552 -0.00063 -3.08067 D52 0.09995 -0.00009 -0.00010 -0.00826 -0.00092 0.09903 D53 0.07962 0.00005 -0.00005 -0.00103 -0.00015 0.07947 D54 -3.02357 -0.00008 -0.00007 -0.00377 -0.00044 -3.02402 D55 -1.25504 -0.00001 0.00004 0.00371 0.00041 -1.25463 D56 2.91282 0.00000 0.00005 0.00434 0.00048 2.91330 D57 0.91554 0.00000 0.00004 0.00375 0.00041 0.91595 D58 1.86934 -0.00002 0.00001 -0.00056 -0.00004 1.86929 D59 -0.24599 -0.00001 0.00002 0.00007 0.00003 -0.24596 D60 -2.24327 -0.00001 0.00001 -0.00052 -0.00004 -2.24331 D61 2.47244 0.00005 0.00003 0.00360 0.00039 2.47283 D62 -1.77584 0.00005 0.00003 0.00382 0.00041 -1.77543 D63 0.36795 0.00005 0.00003 0.00323 0.00035 0.36831 D64 -0.65200 0.00006 0.00006 0.00787 0.00085 -0.65115 D65 1.38290 0.00006 0.00006 0.00809 0.00087 1.38377 D66 -2.75649 0.00006 0.00006 0.00750 0.00081 -2.75568 D67 2.13368 0.00009 0.00009 0.00761 0.00085 2.13453 D68 0.12430 0.00002 0.00008 0.00687 0.00077 0.12507 D69 -1.99990 0.00005 0.00007 0.00551 0.00062 -1.99929 D70 -1.04482 0.00022 0.00011 0.01023 0.00113 -1.04369 D71 -3.05420 0.00015 0.00010 0.00949 0.00105 -3.05315 D72 1.10478 0.00018 0.00008 0.00813 0.00090 1.10568 D73 2.77055 0.00002 0.00004 0.00097 0.00013 2.77069 D74 0.76072 0.00001 0.00004 0.00087 0.00013 0.76084 D75 -1.40904 0.00006 0.00004 0.00110 0.00015 -1.40889 D76 -1.37493 0.00000 0.00001 -0.00079 -0.00007 -1.37500 D77 2.89842 -0.00001 0.00001 -0.00089 -0.00008 2.89835 D78 0.72867 0.00004 0.00001 -0.00066 -0.00006 0.72861 D79 0.67468 0.00004 0.00002 0.00012 0.00004 0.67472 D80 -1.33515 0.00003 0.00003 0.00002 0.00003 -1.33512 D81 2.77828 0.00008 0.00002 0.00024 0.00005 2.77833 D82 -3.08463 -0.00003 -0.00005 -0.00374 -0.00042 -3.08505 D83 -1.06862 -0.00003 -0.00005 -0.00397 -0.00045 -1.06907 D84 1.05918 -0.00001 -0.00005 -0.00377 -0.00043 1.05875 D85 -0.99450 0.00003 -0.00005 -0.00321 -0.00037 -0.99487 D86 1.02151 0.00003 -0.00005 -0.00344 -0.00040 1.02111 D87 -3.13388 0.00005 -0.00005 -0.00324 -0.00038 -3.13426 D88 1.03971 -0.00001 -0.00005 -0.00352 -0.00040 1.03931 D89 3.05573 0.00000 -0.00006 -0.00375 -0.00043 3.05530 D90 -1.09966 0.00001 -0.00006 -0.00355 -0.00041 -1.10007 D91 1.12688 -0.00003 0.00000 0.00063 0.00007 1.12695 D92 -3.11050 -0.00007 0.00000 -0.00012 -0.00002 -3.11051 D93 -1.01476 -0.00004 0.00000 0.00037 0.00004 -1.01472 D94 -1.01148 0.00005 0.00001 0.00122 0.00013 -1.01135 D95 1.03432 0.00001 0.00000 0.00047 0.00005 1.03437 D96 3.13006 0.00004 0.00001 0.00096 0.00010 3.13016 D97 -3.02884 0.00001 0.00001 0.00094 0.00010 -3.02874 D98 -0.98303 -0.00003 0.00000 0.00018 0.00002 -0.98302 D99 1.11270 0.00000 0.00000 0.00068 0.00007 1.11277 D100 1.38983 -0.00005 0.00002 0.00092 0.00011 1.38994 D101 -2.82298 -0.00008 0.00001 -0.00013 -0.00001 -2.82299 D102 -0.76596 -0.00002 0.00003 0.00118 0.00015 -0.76581 D103 -0.77136 -0.00001 0.00002 0.00082 0.00010 -0.77126 D104 1.29901 -0.00004 0.00000 -0.00023 -0.00002 1.29899 D105 -2.92714 0.00002 0.00003 0.00107 0.00013 -2.92701 D106 -2.78679 -0.00002 0.00002 0.00113 0.00014 -2.78665 D107 -0.71641 -0.00005 0.00001 0.00008 0.00002 -0.71640 D108 1.34061 0.00001 0.00003 0.00139 0.00017 1.34078 D109 -2.97705 0.00000 0.00001 -0.00069 -0.00006 -2.97711 D110 1.23967 -0.00001 0.00001 -0.00083 -0.00007 1.23959 D111 -0.86127 -0.00001 0.00000 -0.00164 -0.00016 -0.86143 D112 1.23063 0.00000 0.00000 -0.00111 -0.00011 1.23052 D113 -0.83584 -0.00002 0.00001 -0.00126 -0.00012 -0.83596 D114 -2.93678 -0.00001 0.00000 -0.00206 -0.00021 -2.93699 D115 -0.85893 -0.00004 -0.00001 -0.00200 -0.00021 -0.85914 D116 -2.92540 -0.00006 -0.00001 -0.00214 -0.00022 -2.92562 D117 1.25685 -0.00006 -0.00001 -0.00295 -0.00031 1.25654 D118 0.92537 0.00001 -0.00003 -0.00167 -0.00019 0.92518 D119 2.99913 0.00001 -0.00005 -0.00288 -0.00034 2.99879 D120 -1.17600 -0.00004 -0.00004 -0.00287 -0.00032 -1.17632 D121 3.02951 -0.00005 -0.00004 -0.00342 -0.00039 3.02912 D122 -1.17992 -0.00005 -0.00007 -0.00463 -0.00053 -1.18045 D123 0.92813 -0.00009 -0.00005 -0.00461 -0.00051 0.92762 D124 -1.17852 -0.00003 -0.00005 -0.00318 -0.00037 -1.17888 D125 0.89524 -0.00002 -0.00007 -0.00439 -0.00051 0.89472 D126 3.00329 -0.00007 -0.00006 -0.00438 -0.00049 3.00280 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.044495 0.001800 NO RMS Displacement 0.009813 0.001200 NO Predicted change in Energy=-1.823909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808023 -1.113983 -1.234975 2 8 0 -3.595884 1.071785 0.363080 3 8 0 -2.987591 -1.815782 -1.211205 4 8 0 -1.224947 -1.100907 -2.327510 5 6 0 -3.676464 -2.041414 0.025995 6 1 0 -4.078827 -3.052373 -0.076917 7 6 0 -4.825481 -1.061904 0.278639 8 1 0 -5.286529 -0.792058 -0.680560 9 1 0 -5.588094 -1.602333 0.854683 10 6 0 -4.484818 0.210046 1.063497 11 1 0 -4.010828 -0.092409 2.011997 12 8 0 -1.446875 -0.540294 -0.159022 13 1 0 0.039606 0.386404 -0.119455 14 1 0 -2.762253 0.576198 0.216836 15 7 0 0.915703 0.933425 -0.097590 16 7 0 3.218960 0.925768 -0.307495 17 6 0 2.047190 0.299887 -0.340362 18 6 0 1.978100 -1.177543 -0.611002 19 1 0 2.417895 -1.383791 -1.593740 20 1 0 0.922645 -1.447069 -0.679559 21 6 0 2.673448 -2.020440 0.474805 22 1 0 2.259212 -3.031995 0.414765 23 1 0 2.403548 -1.629031 1.463988 24 6 0 4.194724 -2.106487 0.332409 25 1 0 4.586383 -2.770149 1.111651 26 1 0 4.430066 -2.582961 -0.629526 27 6 0 4.928385 -0.765968 0.405934 28 1 0 4.810496 -0.312287 1.398516 29 1 0 6.000445 -0.941016 0.261293 30 6 0 4.474195 0.242086 -0.650727 31 1 0 5.219906 1.030259 -0.769279 32 1 0 4.369258 -0.238515 -1.629212 33 6 0 3.326933 2.335034 0.097553 34 1 0 4.241287 2.435211 0.687859 35 1 0 3.435003 2.951676 -0.802062 36 6 0 2.123005 2.766798 0.919838 37 1 0 2.150526 3.849622 1.060697 38 1 0 2.159417 2.295004 1.907688 39 6 0 0.844530 2.356011 0.207110 40 1 0 -0.035614 2.519731 0.831399 41 1 0 0.712866 2.921169 -0.722669 42 6 0 -5.736891 1.015098 1.377786 43 1 0 -6.440234 0.423891 1.973193 44 1 0 -5.479330 1.916798 1.942828 45 1 0 -6.237692 1.319662 0.451056 46 1 0 -2.959078 -2.033824 0.851410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.244658 0.000000 3 O 1.372759 3.344613 0.000000 4 O 1.238459 4.192995 2.205470 0.000000 5 C 2.437466 3.132432 1.433917 3.526113 0.000000 6 H 3.202344 4.175585 2.001640 4.125290 1.092943 7 C 3.376209 2.464075 2.483104 4.444927 1.530853 8 H 3.537091 2.724220 2.571908 4.393664 2.156947 9 H 4.346733 3.370679 3.328073 5.423544 2.129283 10 C 3.768455 1.422456 3.394103 4.883061 2.607474 11 H 4.054477 2.060692 3.795531 5.254476 2.802611 12 O 1.271700 2.736719 2.260037 2.250750 2.694190 13 H 2.628551 3.730868 3.899418 2.947320 4.441242 14 H 2.423844 0.980783 2.794933 3.413164 2.779226 15 N 3.592243 4.537155 4.902447 3.700464 5.472928 16 N 5.503759 6.849313 6.845003 5.285469 7.514137 17 C 4.202621 5.738898 5.530230 4.076501 6.194846 18 C 3.837722 6.089139 5.042389 3.634802 5.755531 19 H 4.249693 6.784139 5.436196 3.726760 6.340127 20 H 2.806418 5.277199 3.963401 2.729052 4.690720 21 C 4.881454 6.991342 5.910320 4.888353 6.365788 22 H 4.789866 7.150234 5.626002 4.836170 6.030310 23 H 5.028619 6.670802 6.021289 5.274500 6.261344 24 C 6.282891 8.414031 7.352067 6.120391 7.877418 25 H 7.009847 9.070298 7.979446 6.955986 8.365664 26 H 6.437253 8.874588 7.479876 6.087594 8.151000 27 C 6.942110 8.720226 8.147388 6.741469 8.707155 28 H 7.168178 8.582250 8.359504 7.136649 8.769389 29 H 7.952415 9.805675 9.149768 7.676832 9.742115 30 C 6.453413 8.175719 7.760619 6.090604 8.491500 31 H 7.362502 8.888314 8.698176 6.964632 9.445266 32 H 6.251453 8.314421 7.535630 5.703198 8.409743 33 C 6.327648 7.042138 7.669116 6.197276 8.258692 34 H 7.272428 7.961511 8.598492 7.174698 9.119704 35 H 6.648783 7.370544 8.009105 6.361254 8.728665 36 C 5.929305 5.990721 7.187459 6.059141 7.586283 37 H 6.751118 6.420614 7.978633 6.883423 8.350373 38 H 6.102302 6.083220 7.288192 6.397111 7.510179 39 C 4.599620 4.625024 5.839575 4.759971 6.309480 40 H 4.540397 3.871872 5.628772 4.949973 5.891393 41 H 4.785372 4.812941 6.030817 4.744231 6.667379 42 C 5.176438 2.369969 4.719683 6.210019 3.926190 43 H 5.840785 3.332049 5.203582 6.929666 4.184225 44 H 5.723858 2.599426 5.485329 6.741076 4.753106 45 H 5.327973 2.654869 4.812201 6.221511 4.247046 46 H 2.554219 3.207615 2.074303 3.739394 1.093622 6 7 8 9 10 6 H 0.000000 7 C 2.155431 0.000000 8 H 2.632861 1.097928 0.000000 9 H 2.290935 1.097939 1.761947 0.000000 10 C 3.479763 1.532941 2.165337 2.132027 0.000000 11 H 3.623475 2.146650 3.060520 2.471237 1.102632 12 O 3.639294 3.446535 3.883083 4.393771 3.359563 13 H 5.365490 5.091674 5.483733 6.047729 4.679839 14 H 3.871200 2.635167 3.008225 3.624669 1.954004 15 N 6.390019 6.089670 6.464118 7.045301 5.571089 16 N 8.314834 8.307070 8.685243 9.236133 7.857485 17 C 6.988214 7.033579 7.422366 7.958903 6.681768 18 C 6.362908 6.862474 7.275182 7.718548 6.818993 19 H 6.876941 7.488385 7.780886 8.374867 7.566285 20 H 5.287240 5.840158 6.243628 6.690869 5.918186 21 C 6.852920 7.562487 8.136648 8.280834 7.520798 22 H 6.357115 7.354772 7.947029 7.988597 7.510901 23 H 6.813331 7.347486 8.027260 8.014881 7.140881 24 C 8.337499 9.080646 9.625382 9.809713 9.013060 25 H 8.750897 9.601832 10.227377 10.244501 9.548328 26 H 8.539730 9.423562 9.880393 10.174873 9.494334 27 C 9.305411 9.759185 10.272567 10.559225 9.486485 28 H 9.418335 9.729753 10.320012 10.492409 9.316004 29 H 10.303588 10.826614 11.327182 11.622551 10.578715 30 C 9.183513 9.436529 9.815400 10.340107 9.121596 31 H 10.179081 10.314314 10.663672 11.241916 9.910272 32 H 9.038670 9.426615 9.718054 10.352709 9.265341 33 C 9.159688 8.833676 9.196515 9.775163 8.153041 34 H 9.996137 9.726435 10.152197 10.627621 9.013178 35 H 9.645314 9.247288 9.491861 10.242074 8.586059 36 C 8.562651 7.959368 8.374241 8.863103 7.086673 37 H 9.366779 8.567343 8.937951 9.468501 7.567980 38 H 8.452738 7.919054 8.465878 8.736245 7.014668 39 C 7.319204 6.620898 6.948970 7.580666 5.808659 40 H 6.944131 6.006369 6.389529 6.915345 5.018360 41 H 7.685084 6.894981 7.055676 7.915314 6.128335 42 C 4.627057 2.520462 2.775865 2.673335 1.521373 43 H 4.675853 2.772458 3.138785 2.466331 2.167240 44 H 5.543775 3.474148 3.775875 3.685128 2.162240 45 H 4.904503 2.774153 2.577717 3.020422 2.163077 46 H 1.775689 2.180861 3.050564 2.664193 2.721730 11 12 13 14 15 11 H 0.000000 12 O 3.389363 0.000000 13 H 4.601996 1.752130 0.000000 14 H 2.286608 1.765798 2.828343 0.000000 15 N 5.456501 2.785210 1.033081 3.708616 0.000000 16 N 7.660716 4.892994 3.230258 6.014318 2.312815 17 C 6.510536 3.598232 2.021553 4.849490 1.319307 18 C 6.627587 3.512951 2.538761 5.121706 2.418360 19 H 7.483147 4.207891 3.311097 5.826978 3.140786 20 H 5.780894 2.589947 2.110710 4.298326 2.450610 21 C 7.124592 4.423758 3.617066 6.029587 3.484627 22 H 7.106738 4.502543 4.110656 6.186546 4.218066 23 H 6.618591 4.318017 3.486760 5.753601 3.349387 24 C 8.614442 5.875551 4.866589 7.457189 4.491986 25 H 9.049473 6.556452 5.670328 8.124111 5.352814 26 H 9.188536 6.239575 5.324795 7.901017 4.999868 27 C 9.107286 6.404221 5.050164 7.809167 4.386695 28 H 8.845364 6.452333 5.055076 7.715717 4.354256 29 H 10.198563 7.469927 6.118710 8.893187 5.431107 30 C 8.899304 5.992742 4.468630 7.295922 3.666985 31 H 9.705789 6.876410 5.260450 8.055648 4.357374 32 H 9.138139 6.006656 4.627718 7.411484 3.955547 33 C 7.962432 5.578762 3.827633 6.339236 2.795822 34 H 8.731529 6.475030 4.743784 7.261360 3.732532 35 H 8.522076 6.036562 4.309907 6.714688 3.304011 36 C 6.855055 4.984459 3.329708 5.399877 2.419503 37 H 7.376101 5.805202 4.224053 5.963455 3.372035 38 H 6.616838 5.031455 3.499380 5.480520 2.724309 39 C 5.729475 3.711222 2.152650 4.022028 1.456591 40 H 4.900961 3.512313 2.336849 3.404345 2.069877 41 H 6.234848 4.118725 2.691130 4.296278 2.093559 42 C 2.146646 4.815108 6.000409 3.223184 6.814721 43 H 2.483965 5.514493 6.809472 4.078668 7.658823 44 H 2.489617 5.168730 6.087181 3.486942 6.784303 45 H 3.064213 5.175284 6.371886 3.561780 7.184793 46 H 2.494441 2.353373 3.973938 2.693258 4.971830 16 17 18 19 20 16 N 0.000000 17 C 1.328854 0.000000 18 C 2.460847 1.503602 0.000000 19 H 2.762281 2.131466 1.096235 0.000000 20 H 3.322928 2.105115 1.091480 1.753711 0.000000 21 C 3.096727 2.537836 1.540442 2.179337 2.174079 22 H 4.136021 3.422953 2.137806 2.603046 2.344343 23 H 3.214040 2.665220 2.165741 3.067581 2.611700 24 C 3.249025 3.294716 2.581933 2.718356 3.487894 25 H 4.188511 4.240396 3.508142 3.734095 4.287417 26 H 3.725811 3.751337 2.826248 2.533091 3.687106 27 C 2.508603 3.161375 3.147656 3.268481 4.205728 28 H 2.641258 3.321794 3.579007 3.978222 4.552088 29 H 3.397802 4.186890 4.122632 4.058554 5.188963 30 C 1.469981 2.447452 2.871831 2.785879 3.932885 31 H 2.056198 3.283831 3.925398 3.789280 4.961014 32 H 2.103729 2.709798 2.763360 2.262903 3.773802 33 C 1.470289 2.443632 3.828785 4.185269 4.548495 34 H 2.077089 3.229692 4.456573 4.807829 5.287278 35 H 2.096562 3.028396 4.382867 4.523001 5.067140 36 C 2.469181 2.771192 4.233473 4.861319 4.664291 37 H 3.400356 3.817626 5.300632 5.874192 5.708863 38 H 2.811489 3.007793 4.293629 5.085306 4.714505 39 C 2.819278 2.444129 3.800039 4.438992 3.905855 40 H 3.798690 3.261718 4.450326 5.209461 4.351638 41 H 3.230247 2.966091 4.291005 4.711535 4.373485 42 C 9.113475 8.003467 8.263416 9.004731 7.392183 43 H 9.937477 8.797970 8.950475 9.718908 8.046712 44 H 9.039156 8.029686 8.468191 9.261067 7.692711 45 H 9.495200 8.384841 8.652355 9.295646 7.759093 46 H 6.947690 5.650597 5.219923 5.942486 4.213777 21 22 23 24 25 21 C 0.000000 22 H 1.094733 0.000000 23 H 1.097511 1.757843 0.000000 24 C 1.530346 2.146987 2.171807 0.000000 25 H 2.151036 2.443345 2.488184 1.095930 0.000000 26 H 2.149810 2.450465 3.065870 1.098969 1.758172 27 C 2.581314 3.501348 2.870393 1.529920 2.152148 28 H 2.887559 3.856634 2.744358 2.175985 2.484674 29 H 3.504233 4.288656 3.854544 2.150351 2.463414 30 C 3.102988 4.094024 3.501525 2.561338 3.491722 31 H 4.164007 5.164260 4.471150 3.479065 4.287465 32 H 3.236960 4.053845 3.919877 2.714357 3.737464 33 C 4.420352 5.481391 4.293436 4.531592 5.355138 34 H 4.728248 5.821816 4.527441 4.555824 5.233972 35 H 5.189633 6.218318 5.213613 5.239200 6.142252 36 C 4.839286 5.822341 4.438256 5.327851 6.063234 37 H 5.922359 6.912720 5.499300 6.339115 7.053890 38 H 4.576071 5.533145 3.956579 5.098735 5.672707 39 C 4.750781 5.574501 4.459915 5.581522 6.410708 40 H 5.298993 6.021750 4.854061 6.288612 7.030236 41 H 5.449525 6.255006 5.323927 6.205952 7.124602 42 C 8.986862 9.013548 8.559533 10.462986 10.998587 43 H 9.554011 9.489584 9.093198 11.054289 11.512185 44 H 9.171953 9.311851 8.656902 10.600358 11.134491 45 H 9.516579 9.546498 9.186504 10.981251 11.589803 46 H 5.645119 5.330812 5.412658 7.172971 7.585768 26 27 28 29 30 26 H 0.000000 27 C 2.149875 0.000000 28 H 3.068166 1.097698 0.000000 29 H 2.440417 1.095844 1.761974 0.000000 30 C 2.825472 1.529377 2.149377 2.135637 0.000000 31 H 3.701181 2.166228 2.582514 2.357381 1.091493 32 H 2.549411 2.175466 3.060599 2.593894 1.095181 33 C 5.092369 3.503707 3.301783 4.231663 2.501312 34 H 5.191646 3.286203 2.894439 3.830861 2.579894 35 H 5.626023 4.184534 4.169890 4.781764 2.905977 36 C 6.028515 4.540341 4.114913 5.405192 3.790639 37 H 7.030739 5.426683 4.950863 6.197671 4.619819 38 H 5.948768 4.392266 3.753058 5.285445 4.014742 39 C 6.160315 5.144333 4.926271 6.120194 4.287077 40 H 6.936430 5.968092 5.641518 6.981102 5.265239 41 H 6.642417 5.713084 5.634291 6.621415 4.618469 42 C 10.970066 10.856557 10.630605 11.951485 10.439286 43 H 11.574918 11.537659 11.289426 12.631866 11.226877 44 H 11.183066 10.857247 10.542562 11.949054 10.421317 45 H 11.410486 11.359277 11.208184 12.446633 10.822182 46 H 7.556068 8.001124 7.976797 9.045193 7.917685 31 32 33 34 35 31 H 0.000000 32 H 1.752963 0.000000 33 C 2.457067 3.269757 0.000000 34 H 2.248296 3.540340 1.092950 0.000000 35 H 2.622746 3.425541 1.096008 1.771072 0.000000 36 C 3.931855 4.535991 1.520532 2.156591 2.172662 37 H 4.551781 5.373197 2.146056 2.551636 2.434350 38 H 4.258207 4.879731 2.154364 2.416986 3.066119 39 C 4.674919 4.746298 2.484908 3.431522 2.843201 40 H 5.692204 5.750254 3.446645 4.280143 3.860046 41 H 4.887855 4.916770 2.801726 3.830861 2.723466 42 C 11.165193 10.618278 9.248467 10.102315 9.624226 43 H 11.993653 11.413203 10.127588 10.944970 10.564660 44 H 11.073172 10.695771 9.007232 9.814993 9.384601 45 H 11.526037 10.920751 9.624864 10.540850 9.889126 46 H 8.883188 7.942362 7.692149 8.476100 8.274869 36 37 38 39 40 36 C 0.000000 37 H 1.092294 0.000000 38 H 1.095337 1.770399 0.000000 39 C 1.520271 2.159886 2.150491 0.000000 40 H 2.174511 2.569124 2.455007 1.091418 0.000000 41 H 2.170288 2.471697 3.066491 1.096005 1.771017 42 C 8.065738 8.387278 8.016897 6.817891 5.921742 43 H 8.940236 9.293516 8.801099 7.740796 6.834866 44 H 7.717804 7.920143 7.648185 6.572430 5.588636 45 H 8.497953 8.782629 8.578141 7.161802 6.328554 46 H 6.991296 7.795306 6.786270 5.844075 5.411276 41 42 43 44 45 41 H 0.000000 42 C 7.045877 0.000000 43 H 8.041822 1.094864 0.000000 44 H 6.815932 1.094839 1.775677 0.000000 45 H 7.228603 1.096535 1.777732 1.776814 0.000000 46 H 6.364970 4.158034 4.406496 4.811473 4.706959 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820601 -1.234250 0.955240 2 8 0 3.522677 1.386407 0.081797 3 8 0 3.039773 -1.844990 0.796860 4 8 0 1.205679 -1.544966 1.984370 5 6 0 3.777107 -1.694478 -0.423715 6 1 0 4.235297 -2.674757 -0.577467 7 6 0 4.873197 -0.628091 -0.353585 8 1 0 5.288886 -0.604785 0.662341 9 1 0 5.683141 -0.955067 -1.018826 10 6 0 4.481338 0.790172 -0.783566 11 1 0 4.054346 0.731988 -1.798499 12 8 0 1.458192 -0.409959 0.057229 13 1 0 -0.078638 0.419121 0.201230 14 1 0 2.715830 0.829545 0.052834 15 7 0 -0.984504 0.908183 0.287729 16 7 0 -3.288485 0.731425 0.385395 17 6 0 -2.083258 0.178032 0.301506 18 6 0 -1.935008 -1.312408 0.169491 19 1 0 -2.390748 -1.797406 1.040587 20 1 0 -0.867961 -1.538426 0.210195 21 6 0 -2.546865 -1.864119 -1.132126 22 1 0 -2.075524 -2.832825 -1.326772 23 1 0 -2.271401 -1.207635 -1.967398 24 6 0 -4.063943 -2.059766 -1.085687 25 1 0 -4.392446 -2.506947 -2.030768 26 1 0 -4.299090 -2.789012 -0.297882 27 6 0 -4.873055 -0.786704 -0.830133 28 1 0 -4.752850 -0.076860 -1.658755 29 1 0 -5.936706 -1.046553 -0.785408 30 6 0 -4.510727 -0.080110 0.476939 31 1 0 -5.304903 0.609366 0.768942 32 1 0 -4.406585 -0.801130 1.294684 33 6 0 -3.467525 2.190670 0.368070 34 1 0 -4.368321 2.401493 -0.213875 35 1 0 -3.638442 2.535692 1.394218 36 6 0 -2.267402 2.886667 -0.254274 37 1 0 -2.354695 3.964647 -0.101155 38 1 0 -2.246600 2.697671 -1.332982 39 6 0 -0.988548 2.361938 0.378509 40 1 0 -0.101522 2.730895 -0.139419 41 1 0 -0.918106 2.661048 1.430553 42 6 0 5.692395 1.710463 -0.814898 43 1 0 6.446772 1.336976 -1.515005 44 1 0 5.398832 2.717433 -1.128753 45 1 0 6.146659 1.777862 0.180839 46 1 0 3.085282 -1.499622 -1.247984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5730352 0.1475404 0.1283501 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1673.8748232439 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1673.8381491836 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01756 SCF Done: E(RwB97XD) = -959.373121587 A.U. after 10 cycles Convg = 0.5291D-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 6 0.000291048 0.003160755 0.001477729 2 8 0.000193761 -0.000296608 -0.000272089 3 8 0.000190656 -0.000917372 0.000023431 4 8 0.000598615 -0.000785087 -0.000896356 5 6 0.000036281 0.000259836 -0.000453309 6 1 -0.000059879 0.000029380 0.000058712 7 6 -0.000039334 -0.000055607 0.000282425 8 1 0.000015044 0.000015795 -0.000055302 9 1 0.000078379 -0.000052140 0.000078814 10 6 -0.000071382 0.000303541 0.000031917 11 1 -0.000113677 -0.000180651 0.000092712 12 8 -0.000716538 -0.000811216 0.000708957 13 1 -0.001741899 -0.001584138 -0.001897209 14 1 0.000336048 0.000319362 0.000005056 15 7 0.000831228 0.000381244 0.000318013 16 7 -0.000531176 0.000079726 -0.000243459 17 6 0.000934413 -0.000493850 0.000539112 18 6 -0.000370495 0.000603657 -0.000193795 19 1 0.000131542 -0.000099107 -0.000046762 20 1 -0.000025479 0.000040390 -0.000117157 21 6 -0.000072064 0.000014142 0.000170964 22 1 0.000011637 -0.000066265 0.000076563 23 1 0.000010121 -0.000033683 -0.000013173 24 6 0.000062276 -0.000047936 -0.000038269 25 1 -0.000084470 0.000054457 0.000021736 26 1 0.000003310 0.000025574 0.000017465 27 6 -0.000032842 0.000153687 0.000000852 28 1 0.000013806 -0.000016680 0.000019844 29 1 0.000029131 -0.000022115 0.000033445 30 6 0.000228501 -0.000124625 -0.000141670 31 1 -0.000069424 -0.000018148 -0.000000354 32 1 0.000020630 0.000080893 0.000043722 33 6 0.000078589 0.000180814 0.000042893 34 1 -0.000007993 0.000024296 -0.000072802 35 1 -0.000101306 -0.000074021 -0.000037216 36 6 -0.000020607 -0.000012294 0.000200325 37 1 0.000070006 0.000019765 -0.000060275 38 1 -0.000059393 0.000064927 -0.000005200 39 6 -0.000135305 -0.000010104 -0.000040896 40 1 -0.000009432 -0.000020696 0.000056303 41 1 0.000068497 0.000074401 0.000071034 42 6 0.000033593 -0.000044862 -0.000004756 43 1 -0.000085870 0.000015442 0.000089978 44 1 0.000038986 -0.000001238 -0.000039489 45 1 -0.000026630 -0.000037069 -0.000008143 46 1 0.000069098 -0.000096571 0.000175678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160755 RMS 0.000469249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001682726 RMS 0.000278267 Search for a local minimum. Step number 8 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -1.72D-05 DEPred=-1.82D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.0085D+00 4.2735D-02 Trust test= 9.46D-01 RLast= 1.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00265 0.00386 0.00467 0.00541 0.00560 Eigenvalues --- 0.00591 0.00626 0.00768 0.00915 0.00966 Eigenvalues --- 0.01213 0.01364 0.01575 0.01702 0.01791 Eigenvalues --- 0.01945 0.02614 0.02801 0.02999 0.03279 Eigenvalues --- 0.03481 0.03515 0.03676 0.03853 0.04278 Eigenvalues --- 0.04473 0.04620 0.04668 0.04733 0.04763 Eigenvalues --- 0.04768 0.04982 0.05222 0.05262 0.05311 Eigenvalues --- 0.05660 0.05709 0.05718 0.05772 0.05898 Eigenvalues --- 0.06015 0.06114 0.06429 0.07186 0.07232 Eigenvalues --- 0.07717 0.07863 0.08083 0.08498 0.08506 Eigenvalues --- 0.08607 0.08723 0.08978 0.09061 0.09314 Eigenvalues --- 0.09482 0.09594 0.09816 0.10647 0.11025 Eigenvalues --- 0.11899 0.12068 0.12468 0.12650 0.12655 Eigenvalues --- 0.13636 0.14200 0.15921 0.15999 0.16000 Eigenvalues --- 0.16009 0.16540 0.17007 0.18370 0.19302 Eigenvalues --- 0.19560 0.20248 0.20597 0.21578 0.22269 Eigenvalues --- 0.22556 0.23304 0.24534 0.25012 0.27145 Eigenvalues --- 0.27380 0.28535 0.28796 0.28911 0.29061 Eigenvalues --- 0.29187 0.29382 0.30149 0.30351 0.31273 Eigenvalues --- 0.33267 0.33661 0.33796 0.33881 0.33890 Eigenvalues --- 0.33935 0.33960 0.33999 0.34048 0.34095 Eigenvalues --- 0.34122 0.34139 0.34146 0.34150 0.34212 Eigenvalues --- 0.34237 0.34250 0.34273 0.34276 0.34366 Eigenvalues --- 0.34458 0.34506 0.34537 0.34620 0.34640 Eigenvalues --- 0.34804 0.35413 0.36701 0.40649 0.44236 Eigenvalues --- 0.50206 0.50923 0.51577 0.55392 0.59948 Eigenvalues --- 0.75904 0.86853 999.999991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 133 is 1.00D+03 Eigenvector: D40 D39 D2 A7 A14 1 -0.43889 0.43889 0.29407 0.24280 0.20404 D10 D1 D16 A11 A5 1 0.18561 -0.15860 -0.15651 0.15498 0.14303 Eigenvalue 134 is 1.00D+03 Eigenvector: A14 D9 A8 D1 A18 1 0.32266 0.30434 -0.29003 0.21156 0.20910 A5 D3 D4 D22 D16 1 0.18854 -0.18542 0.18542 0.16013 0.15764 Eigenvalue 135 is 1.00D+03 Eigenvector: A12 A13 A17 A10 A8 1 0.30270 -0.25675 -0.22843 -0.22666 0.21434 A9 A18 A16 D18 D22 1 -0.19826 0.19376 0.18696 -0.18620 -0.16540 Eigenvalue 136 is 1.00D+03 Eigenvector: D10 D9 A11 D8 D2 1 0.55914 -0.38612 0.29811 -0.27728 -0.25713 A10 D1 D4 D3 D12 1 -0.21278 0.20872 0.18340 -0.18340 -0.13008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.22424931D-05. DIIS coeffs: 6.97138 -6.01596 0.04998 -0.00539 New curvilinear step failed, DQL= 5.40D+00 SP=-1.67D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-1.91D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-2.16D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-2.44D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-2.74D-01. New curvilinear step failed, DQL= 5.40D+00 SP=-3.07D-01. New curvilinear step failed, DQL= 5.39D+00 SP=-3.41D-01. New curvilinear step failed, DQL= 5.39D+00 SP=-3.76D-01. New curvilinear step failed, DQL= 5.39D+00 SP=-4.13D-01. New curvilinear step failed, DQL= 5.39D+00 SP=-4.50D-01. Iteration 1 RMS(Cart)= 0.04614640 RMS(Int)= 0.33530693 Iteration 2 RMS(Cart)= 5.07796612 RMS(Int)= 1.93454058 Iteration 3 RMS(Cart)= 5.60745835 RMS(Int)= 3.74958527 Iteration 4 RMS(Cart)= 9.46245140 RMS(Int)= 7.08458170 Iteration 5 RMS(Cart)= 17.25924300 RMS(Int)= 13.39616524 Iteration 6 RMS(Cart)= 33.48193111 RMS(Int)= 26.37036718 Iteration 7 RMS(Cart)= 66.63017162 RMS(Int)= 53.02228302 Iteration 8 RMS(Cart)=135.56601931 RMS(Int)=107.34924691 Iteration 9 RMS(Cart)=277.78318323 RMS(Int)=217.89848963 Iteration 10 RMS(Cart)=569.51283173 RMS(Int)=442.78738352 Iteration 11 RMS(Cart)=************ RMS(Int)=900.38741061 Iteration 12 RMS(Cart)=************ RMS(Int)=************ Iteration 13 RMS(Cart)=************ RMS(Int)=************ Iteration 14 RMS(Cart)=************ RMS(Int)=************ Iteration 15 RMS(Cart)=************ RMS(Int)=************ Iteration 16 RMS(Cart)=************ RMS(Int)=************ Iteration 17 RMS(Cart)=************ RMS(Int)=************ Iteration 18 RMS(Cart)=************ RMS(Int)=************ Iteration 19 RMS(Cart)=************ RMS(Int)=************ Iteration 20 RMS(Cart)=************ RMS(Int)=************ Iteration 21 RMS(Cart)=************ RMS(Int)=************ Iteration 22 RMS(Cart)=************ RMS(Int)=************ Iteration 23 RMS(Cart)=************ RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 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RMS(Cart)=************ RMS(Int)=************ Iteration 53 RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59414 -0.00007 0.00043 0.00110 0.00171 2.59584 R2 2.34035 0.00107 0.00135 0.00129 0.00326 2.34361 R3 2.40316 -0.00168 -0.00219 -0.00226 -0.00340 2.39977 R4 2.68805 0.00043 0.00095 -0.00045 0.00156 2.68961 R5 1.85341 -0.00013 -0.00014 -0.00025 0.00102 1.85443 R6 2.70971 -0.00018 -0.00033 -0.00017 0.00097 2.71068 R7 2.06536 -0.00001 -0.00003 -0.00005 0.00049 2.06585 R8 2.89289 0.00002 0.00065 -0.00015 0.00194 2.89483 R9 2.06665 0.00017 0.00033 0.00014 0.00121 2.06786 R10 2.07478 0.00005 0.00012 0.00023 0.00206 2.07684 R11 2.07480 0.00001 0.00000 0.00006 0.00082 2.07562 R12 2.89684 0.00021 0.00106 -0.00002 0.00353 2.90037 R13 2.08367 0.00008 0.00023 0.00005 0.00195 2.08563 R14 2.87498 0.00001 -0.00002 0.00028 0.00110 2.87608 R15 3.31105 -0.00114 0.00832 -0.00441 0.00563 3.31668 R16 3.33687 -0.00025 -0.00395 -0.00195 -0.00044 3.33643 R17 1.95224 0.00121 -0.00225 0.00301 0.00080 1.95304 R18 2.49313 0.00014 0.00085 0.00084 0.00190 2.49503 R19 2.75256 0.00016 0.00016 0.00081 0.00183 2.75439 R20 2.51117 -0.00024 -0.00096 -0.00055 -0.00143 2.50974 R21 2.77786 0.00011 0.00028 0.00041 0.00073 2.77859 R22 2.77844 0.00012 0.00014 0.00016 0.00075 2.77920 R23 2.84140 -0.00047 -0.00160 -0.00148 -0.00241 2.83899 R24 2.07158 0.00012 0.00030 0.00021 0.00108 2.07267 R25 2.06260 0.00002 0.00021 -0.00026 0.00043 2.06303 R26 2.91101 0.00012 0.00017 0.00029 0.00073 2.91175 R27 2.06875 0.00006 0.00015 0.00020 0.00073 2.06947 R28 2.07400 -0.00003 -0.00009 0.00003 0.00033 2.07433 R29 2.89193 0.00005 0.00025 0.00043 0.00082 2.89275 R30 2.07101 -0.00005 -0.00017 -0.00011 -0.00019 2.07081 R31 2.07675 -0.00002 -0.00003 -0.00003 0.00013 2.07688 R32 2.89113 0.00009 0.00044 0.00060 0.00131 2.89244 R33 2.07435 0.00001 0.00000 -0.00001 0.00020 2.07455 R34 2.07084 0.00003 0.00005 0.00007 0.00016 2.07101 R35 2.89010 0.00002 0.00012 0.00036 0.00066 2.89077 R36 2.06262 -0.00006 -0.00013 -0.00019 -0.00011 2.06251 R37 2.06959 -0.00008 -0.00018 -0.00026 -0.00022 2.06938 R38 2.06538 -0.00004 -0.00009 -0.00017 -0.00018 2.06519 R39 2.07116 -0.00003 -0.00009 -0.00014 0.00021 2.07137 R40 2.87339 -0.00003 -0.00010 -0.00025 0.00015 2.87354 R41 2.06414 0.00001 0.00003 0.00005 0.00043 2.06457 R42 2.06989 -0.00002 -0.00008 -0.00005 0.00029 2.07018 R43 2.87290 0.00000 0.00015 0.00008 0.00029 2.87319 R44 2.06248 0.00004 0.00006 0.00016 0.00073 2.06322 R45 2.07115 -0.00004 -0.00015 -0.00014 0.00050 2.07165 R46 2.06899 0.00010 0.00023 0.00011 0.00177 2.07076 R47 2.06895 -0.00001 0.00000 -0.00005 0.00271 2.07165 R48 2.07215 0.00001 0.00004 -0.00013 0.00241 2.07456 A1 2.01000 0.00004 -0.00001 -0.00172 -0.00215 2.00785 A2 2.04879 -0.00090 -0.00263 0.00052 -0.00200 2.04679 A3 2.22423 0.00088 0.00260 0.00128 0.00421 2.22844 A4 1.87389 0.00076 0.00567 -0.00266 0.00157 1.87546 A5 2.10388 -0.00132 -0.00421 -0.00095 -0.00593 2.09794 A6 1.81437 0.00004 0.00058 -0.00061 -0.00032 1.81405 A7 1.98482 0.00012 0.00093 0.00151 0.00232 1.98714 A8 1.91238 -0.00004 -0.00034 0.00092 0.00107 1.91345 A9 1.90823 -0.00001 -0.00001 -0.00142 -0.00094 1.90729 A10 1.89545 -0.00001 -0.00048 0.00007 -0.00089 1.89456 A11 1.94266 -0.00011 -0.00065 -0.00053 -0.00132 1.94135 A12 1.90526 -0.00010 -0.00071 -0.00052 -0.00155 1.90371 A13 1.86814 -0.00015 -0.00052 -0.00082 -0.00200 1.86614 A14 2.03600 0.00034 0.00254 0.00109 0.00431 2.04031 A15 1.86259 0.00009 0.00011 0.00026 0.00109 1.86368 A16 1.91419 -0.00015 -0.00074 -0.00007 -0.00092 1.91328 A17 1.86937 -0.00005 -0.00085 0.00000 -0.00113 1.86823 A18 1.97082 0.00020 0.00278 -0.00111 0.00166 1.97248 A19 1.89769 0.00005 0.00114 0.00075 0.00239 1.90009 A20 1.87073 -0.00010 -0.00110 0.00092 -0.00095 1.86978 A21 1.88426 -0.00004 -0.00002 -0.00050 -0.00060 1.88366 A22 1.94115 -0.00012 -0.00169 -0.00006 -0.00126 1.93990 A23 1.89782 0.00001 -0.00119 0.00006 -0.00125 1.89657 A24 2.09282 -0.00168 -0.01647 -0.01683 -0.03301 2.05981 A25 3.14001 0.00150 0.01373 0.01354 -0.02407 3.11595 A26 2.05912 0.00062 0.00202 0.00626 0.00830 2.06742 A27 2.07160 -0.00056 -0.00275 -0.00640 -0.00948 2.06212 A28 2.15244 -0.00006 0.00071 0.00004 0.00086 2.15330 A29 2.12720 -0.00010 -0.00048 -0.00085 -0.00136 2.12584 A30 2.12118 0.00013 0.00041 0.00056 0.00097 2.12216 A31 2.03466 -0.00003 0.00002 0.00018 0.00020 2.03486 A32 2.12413 -0.00009 -0.00079 -0.00069 -0.00162 2.12251 A33 2.05506 -0.00025 -0.00035 0.00115 0.00095 2.05601 A34 2.10338 0.00035 0.00119 -0.00041 0.00077 2.10416 A35 1.90476 0.00010 0.00002 0.00004 -0.00003 1.90473 A36 1.87379 0.00007 0.00059 0.00161 0.00253 1.87632 A37 1.97147 -0.00024 -0.00139 -0.00239 -0.00390 1.96758 A38 1.85999 -0.00004 0.00011 -0.00171 -0.00171 1.85828 A39 1.92607 0.00004 -0.00035 -0.00155 -0.00171 1.92436 A40 1.92373 0.00008 0.00113 0.00411 0.00501 1.92874 A41 1.87145 0.00006 0.00043 0.00121 0.00162 1.87307 A42 1.90620 0.00002 0.00008 0.00030 0.00053 1.90673 A43 1.99753 -0.00004 -0.00037 -0.00118 -0.00172 1.99581 A44 1.86076 -0.00003 -0.00020 -0.00031 -0.00051 1.86024 A45 1.89556 0.00001 -0.00001 -0.00012 -0.00005 1.89552 A46 1.92664 -0.00002 0.00008 0.00017 0.00022 1.92686 A47 1.89985 -0.00007 -0.00069 -0.00043 -0.00121 1.89864 A48 1.89516 0.00003 -0.00009 -0.00017 -0.00027 1.89489 A49 2.00751 0.00002 0.00068 0.00090 0.00164 2.00914 A50 1.85802 0.00002 0.00022 0.00023 0.00052 1.85854 A51 1.90186 0.00002 0.00007 -0.00025 -0.00019 1.90168 A52 1.89575 -0.00001 -0.00021 -0.00032 -0.00055 1.89520 A53 1.93274 -0.00005 -0.00016 -0.00032 -0.00048 1.93226 A54 1.89951 0.00000 -0.00018 -0.00045 -0.00059 1.89892 A55 1.98440 0.00002 0.00044 0.00084 0.00130 1.98570 A56 1.86548 -0.00001 -0.00023 -0.00026 -0.00051 1.86497 A57 1.89698 0.00002 -0.00002 -0.00027 -0.00024 1.89674 A58 1.88034 0.00001 0.00012 0.00041 0.00043 1.88077 A59 1.98103 -0.00022 -0.00134 -0.00133 -0.00273 1.97830 A60 1.84721 0.00006 -0.00002 0.00006 -0.00002 1.84719 A61 1.90805 0.00004 0.00026 0.00036 0.00066 1.90871 A62 1.92635 0.00006 0.00032 0.00015 0.00052 1.92687 A63 1.93531 0.00011 0.00058 0.00079 0.00139 1.93670 A64 1.86012 -0.00004 0.00027 0.00002 0.00029 1.86041 A65 1.87348 0.00000 0.00015 0.00039 0.00038 1.87386 A66 1.89694 -0.00004 -0.00074 -0.00010 -0.00084 1.89609 A67 1.94229 0.00002 0.00003 -0.00018 0.00000 1.94229 A68 1.88521 0.00002 0.00037 0.00015 0.00062 1.88583 A69 1.92228 -0.00001 0.00008 0.00033 0.00031 1.92259 A70 1.94142 0.00001 0.00011 -0.00054 -0.00043 1.94099 A71 1.90846 0.00000 -0.00077 -0.00072 -0.00135 1.90710 A72 1.91675 0.00007 0.00091 0.00080 0.00175 1.91850 A73 1.91303 -0.00013 -0.00033 -0.00081 -0.00130 1.91173 A74 1.88584 -0.00002 -0.00001 0.00006 0.00007 1.88591 A75 1.92784 0.00006 0.00007 -0.00009 -0.00008 1.92777 A76 1.91174 0.00003 0.00013 0.00078 0.00095 1.91269 A77 1.89745 0.00011 0.00024 0.00170 0.00186 1.89931 A78 1.88133 -0.00002 -0.00063 -0.00058 -0.00101 1.88031 A79 1.90924 0.00002 0.00067 0.00083 0.00154 1.91079 A80 1.94923 -0.00007 -0.00043 -0.00098 -0.00164 1.94759 A81 1.93843 -0.00008 -0.00036 -0.00087 -0.00122 1.93720 A82 1.88706 0.00004 0.00052 -0.00008 0.00053 1.88759 A83 1.93403 0.00011 0.00044 0.00035 -0.00033 1.93370 A84 1.92711 -0.00008 -0.00020 -0.00007 0.00028 1.92739 A85 1.92650 -0.00001 0.00004 0.00004 -0.00023 1.92627 A86 1.89145 -0.00002 -0.00026 0.00021 0.00002 1.89147 A87 1.89251 -0.00004 -0.00004 -0.00031 0.00050 1.89301 A88 1.89111 0.00003 0.00002 -0.00024 -0.00023 1.89088 D1 3.01132 -0.00050 0.00596 0.00848 0.01430 3.02562 D2 -0.14806 0.00068 0.00548 0.01260 0.01780 -0.13025 D3 -3.13114 -0.00047 0.00569 0.00023 0.00672 -3.12441 D4 -0.00981 0.00086 0.00509 0.00490 0.01065 0.00084 D5 -1.06883 -0.00023 -0.01123 -0.00804 -0.01934 -1.08817 D6 1.02195 -0.00012 -0.00873 -0.00886 -0.01740 1.00455 D7 3.07062 -0.00013 -0.01012 -0.00790 -0.01814 3.05248 D8 -2.49089 -0.00015 -0.00885 -0.00949 -0.01781 -2.50870 D9 1.71877 -0.00023 -0.00969 -0.00817 -0.01769 1.70108 D10 -0.46762 -0.00015 -0.00925 -0.00932 -0.01853 -0.48615 D11 0.58120 0.00009 0.00620 0.01031 0.01615 0.59735 D12 2.59097 0.00007 0.00570 0.00992 0.01560 2.60657 D13 -1.60008 0.00011 0.00584 0.01000 0.01539 -1.58469 D14 -1.43780 -0.00003 0.00492 0.01110 0.01578 -1.42202 D15 0.57197 -0.00006 0.00442 0.01071 0.01522 0.58719 D16 2.66411 -0.00001 0.00457 0.01079 0.01501 2.67912 D17 2.75136 0.00005 0.00594 0.01228 0.01833 2.76968 D18 -1.52206 0.00002 0.00544 0.01189 0.01777 -1.50429 D19 0.57008 0.00007 0.00558 0.01197 0.01756 0.58764 D20 1.14848 0.00009 0.00616 0.00089 0.00760 1.15608 D21 -0.95001 -0.00007 0.00301 0.00099 0.00398 -0.94603 D22 -3.03072 0.00001 0.00547 0.00126 0.00662 -3.02409 D23 -1.02827 0.00008 0.00578 0.00080 0.00713 -1.02114 D24 -3.12677 -0.00008 0.00263 0.00090 0.00351 -3.12325 D25 1.07571 0.00000 0.00509 0.00117 0.00616 1.08187 D26 -3.04322 0.00008 0.00648 0.00054 0.00693 -3.03629 D27 1.14147 -0.00008 0.00333 0.00063 0.00331 1.14478 D28 -0.93924 0.00000 0.00579 0.00091 0.00596 -0.93328 D29 -3.08100 0.00006 0.00473 0.00670 0.01145 -3.06954 D30 -0.98515 0.00006 0.00456 0.00714 0.01145 -0.97370 D31 1.10541 0.00004 0.00448 0.00683 0.01120 1.11661 D32 1.04018 -0.00004 0.00308 0.00750 0.01083 1.05101 D33 3.13603 -0.00004 0.00290 0.00794 0.01082 -3.13633 D34 -1.05660 -0.00006 0.00282 0.00763 0.01057 -1.04603 D35 -1.03241 0.00007 0.00487 0.00811 0.01310 -1.01930 D36 1.06344 0.00007 0.00469 0.00856 0.01310 1.07654 D37 -3.12918 0.00005 0.00461 0.00824 0.01285 -3.11633 D38 0.72820 0.00012 0.06477 -0.01760 -3.11946 -2.39126 D39 -1.80587 -0.00001 0.00068 -0.01328 -3.12911 1.34821 D40 1.34319 0.00012 0.00454 0.00282 -3.10937 -1.76618 D41 -3.12001 0.00005 0.00265 0.01123 0.01374 -3.10627 D42 -0.01551 0.00017 0.00428 0.01274 0.01695 0.00144 D43 0.01374 -0.00010 -0.00142 -0.00570 -0.00714 0.00660 D44 3.11824 0.00003 0.00022 -0.00418 -0.00393 3.11431 D45 2.60043 -0.00011 -0.00186 -0.01076 -0.01239 2.58805 D46 0.48464 -0.00008 -0.00111 -0.01022 -0.01088 0.47376 D47 -1.56330 -0.00013 -0.00174 -0.01025 -0.01178 -1.57508 D48 -0.53327 0.00002 0.00222 0.00623 0.00836 -0.52491 D49 -2.64906 0.00006 0.00297 0.00676 0.00987 -2.63919 D50 1.58619 0.00000 0.00234 0.00673 0.00896 1.59515 D51 -3.08067 0.00003 -0.00374 -0.00701 -0.01073 -3.09139 D52 0.09903 -0.00008 -0.00539 -0.00859 -0.01403 0.08501 D53 0.07947 0.00005 -0.00093 0.00006 -0.00084 0.07864 D54 -3.02402 -0.00007 -0.00258 -0.00153 -0.00414 -3.02815 D55 -1.25463 -0.00001 0.00239 0.00278 0.00517 -1.24946 D56 2.91330 0.00000 0.00280 0.00334 0.00616 2.91946 D57 0.91595 0.00000 0.00237 0.00312 0.00552 0.92147 D58 1.86929 -0.00002 -0.00029 -0.00395 -0.00424 1.86505 D59 -0.24596 -0.00001 0.00013 -0.00338 -0.00325 -0.24922 D60 -2.24331 -0.00001 -0.00030 -0.00360 -0.00389 -2.24720 D61 2.47283 0.00005 0.00231 0.00431 0.00652 2.47935 D62 -1.77543 0.00005 0.00244 0.00464 0.00701 -1.76842 D63 0.36831 0.00005 0.00210 0.00377 0.00589 0.37420 D64 -0.65115 0.00006 0.00499 0.01103 0.01593 -0.63522 D65 1.38377 0.00006 0.00512 0.01136 0.01642 1.40019 D66 -2.75568 0.00006 0.00477 0.01049 0.01531 -2.74037 D67 2.13453 0.00009 0.00510 0.01270 0.01774 2.15227 D68 0.12507 0.00005 0.00465 0.01383 0.01842 0.14349 D69 -1.99929 0.00005 0.00370 0.00907 0.01284 -1.98644 D70 -1.04369 0.00020 0.00667 0.01419 0.02086 -1.02283 D71 -3.05315 0.00016 0.00622 0.01532 0.02154 -3.03161 D72 1.10568 0.00017 0.00527 0.01056 0.01596 1.12164 D73 2.77069 0.00001 0.00077 -0.00189 -0.00106 2.76963 D74 0.76084 0.00000 0.00073 -0.00232 -0.00159 0.75925 D75 -1.40889 0.00004 0.00083 -0.00193 -0.00104 -1.40994 D76 -1.37500 0.00001 -0.00045 -0.00469 -0.00510 -1.38010 D77 2.89835 0.00000 -0.00049 -0.00512 -0.00563 2.89272 D78 0.72861 0.00003 -0.00039 -0.00472 -0.00509 0.72353 D79 0.67472 0.00003 0.00016 -0.00522 -0.00519 0.66953 D80 -1.33512 0.00002 0.00012 -0.00566 -0.00571 -1.34084 D81 2.77833 0.00006 0.00022 -0.00526 -0.00517 2.77316 D82 -3.08505 -0.00003 -0.00250 -0.00424 -0.00673 -3.09178 D83 -1.06907 -0.00002 -0.00266 -0.00429 -0.00690 -1.07597 D84 1.05875 -0.00001 -0.00254 -0.00422 -0.00670 1.05205 D85 -0.99487 0.00003 -0.00220 -0.00356 -0.00580 -1.00068 D86 1.02111 0.00003 -0.00235 -0.00360 -0.00598 1.01514 D87 -3.13426 0.00005 -0.00223 -0.00353 -0.00577 -3.14003 D88 1.03931 -0.00001 -0.00240 -0.00390 -0.00632 1.03299 D89 3.05530 -0.00001 -0.00255 -0.00395 -0.00650 3.04880 D90 -1.10007 0.00001 -0.00244 -0.00388 -0.00629 -1.10637 D91 1.12695 -0.00003 0.00042 0.00238 0.00277 1.12972 D92 -3.11051 -0.00006 -0.00007 0.00161 0.00152 -3.10899 D93 -1.01472 -0.00003 0.00025 0.00236 0.00250 -1.01222 D94 -1.01135 0.00004 0.00079 0.00250 0.00335 -1.00801 D95 1.03437 0.00000 0.00031 0.00173 0.00210 1.03647 D96 3.13016 0.00004 0.00062 0.00248 0.00308 3.13324 D97 -3.02874 0.00001 0.00060 0.00254 0.00313 -3.02561 D98 -0.98302 -0.00003 0.00012 0.00177 0.00188 -0.98114 D99 1.11277 0.00000 0.00043 0.00252 0.00286 1.11563 D100 1.38994 -0.00004 0.00066 0.00059 0.00132 1.39126 D101 -2.82299 -0.00007 -0.00003 -0.00011 -0.00015 -2.82314 D102 -0.76581 -0.00002 0.00087 0.00050 0.00140 -0.76441 D103 -0.77126 -0.00001 0.00058 0.00061 0.00121 -0.77005 D104 1.29899 -0.00003 -0.00011 -0.00009 -0.00026 1.29874 D105 -2.92701 0.00002 0.00079 0.00052 0.00130 -2.92571 D106 -2.78665 -0.00002 0.00079 0.00084 0.00170 -2.78495 D107 -0.71640 -0.00004 0.00011 0.00014 0.00024 -0.71616 D108 1.34078 0.00001 0.00101 0.00075 0.00179 1.34257 D109 -2.97711 0.00000 -0.00034 -0.00082 -0.00117 -2.97828 D110 1.23959 -0.00001 -0.00042 -0.00093 -0.00148 1.23811 D111 -0.86143 -0.00001 -0.00095 -0.00189 -0.00293 -0.86436 D112 1.23052 0.00000 -0.00060 -0.00140 -0.00185 1.22867 D113 -0.83596 -0.00001 -0.00068 -0.00152 -0.00216 -0.83813 D114 -2.93699 -0.00002 -0.00120 -0.00247 -0.00361 -2.94060 D115 -0.85914 -0.00003 -0.00119 -0.00145 -0.00255 -0.86169 D116 -2.92562 -0.00004 -0.00126 -0.00157 -0.00286 -2.92848 D117 1.25654 -0.00004 -0.00179 -0.00252 -0.00431 1.25223 D118 0.92518 0.00001 -0.00117 -0.00233 -0.00352 0.92166 D119 2.99879 0.00001 -0.00205 -0.00254 -0.00458 2.99421 D120 -1.17632 -0.00004 -0.00194 -0.00391 -0.00587 -1.18220 D121 3.02912 -0.00004 -0.00229 -0.00380 -0.00609 3.02303 D122 -1.18045 -0.00004 -0.00317 -0.00401 -0.00715 -1.18760 D123 0.92762 -0.00009 -0.00305 -0.00538 -0.00844 0.91918 D124 -1.17888 -0.00002 -0.00218 -0.00329 -0.00546 -1.18434 D125 0.89472 -0.00002 -0.00306 -0.00351 -0.00652 0.88821 D126 3.00280 -0.00007 -0.00294 -0.00488 -0.00781 2.99499 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.216995 0.001800 NO RMS Displacement 0.046146 0.001200 NO Predicted change in Energy=-8.513252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782296 -1.157807 -1.162178 2 8 0 -3.599927 1.080469 0.297529 3 8 0 -2.954385 -1.873809 -1.139896 4 8 0 -1.182372 -1.166550 -2.247568 5 6 0 -3.664459 -2.057493 0.092843 6 1 0 -4.069162 -3.070055 0.015238 7 6 0 -4.815059 -1.067303 0.298516 8 1 0 -5.271047 -0.839297 -0.675098 9 1 0 -5.579723 -1.584811 0.893406 10 6 0 -4.483623 0.239947 1.031242 11 1 0 -4.011178 -0.020667 1.994026 12 8 0 -1.446599 -0.557738 -0.094529 13 1 0 0.034040 0.384553 -0.109034 14 1 0 -2.754942 0.593909 0.186828 15 7 0 0.912057 0.929519 -0.093771 16 7 0 3.213840 0.933806 -0.310676 17 6 0 2.045511 0.303625 -0.352166 18 6 0 1.980966 -1.166565 -0.654421 19 1 0 2.436652 -1.352398 -1.634629 20 1 0 0.927286 -1.436898 -0.746646 21 6 0 2.666588 -2.026929 0.424399 22 1 0 2.256132 -3.039008 0.343744 23 1 0 2.385900 -1.653238 1.417617 24 6 0 4.189830 -2.105908 0.294851 25 1 0 4.575647 -2.776636 1.070806 26 1 0 4.435358 -2.571348 -0.670017 27 6 0 4.920298 -0.764158 0.389198 28 1 0 4.794691 -0.323035 1.386599 29 1 0 5.993772 -0.935926 0.250597 30 6 0 4.472092 0.256923 -0.657974 31 1 0 5.217063 1.047838 -0.761419 32 1 0 4.373025 -0.210216 -1.643438 33 6 0 3.317852 2.336272 0.119662 34 1 0 4.236744 2.430968 0.703611 35 1 0 3.413982 2.969449 -0.769902 36 6 0 2.118539 2.746271 0.959783 37 1 0 2.143472 3.826587 1.120727 38 1 0 2.163254 2.256082 1.938464 39 6 0 0.837161 2.344791 0.246639 40 1 0 -0.038459 2.487910 0.882916 41 1 0 0.695220 2.933573 -0.667140 42 6 0 -5.743021 1.047903 1.309583 43 1 0 -6.438710 0.479953 1.937457 44 1 0 -5.492439 1.980782 1.827999 45 1 0 -6.250349 1.300714 0.369429 46 1 0 -2.960942 -2.027023 0.930429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.231781 0.000000 3 O 1.373662 3.348234 0.000000 4 O 1.240184 4.167876 2.206169 0.000000 5 C 2.434553 3.145293 1.434430 3.525912 0.000000 6 H 3.205114 4.186492 2.002016 4.132454 1.093201 7 C 3.367412 2.467685 2.486279 4.437207 1.531880 8 H 3.536959 2.724730 2.579375 4.392837 2.157512 9 H 4.339148 3.373185 3.333202 5.420088 2.128982 10 C 3.749929 1.423282 3.394167 4.860770 2.613398 11 H 4.027732 2.063912 3.791096 5.225544 2.807734 12 O 1.269901 2.733908 2.257931 2.253008 2.683892 13 H 2.605199 3.722272 3.885043 2.908420 4.436580 14 H 2.415444 0.981323 2.808844 3.390941 2.804637 15 N 3.571828 4.531434 4.889007 3.663192 5.468232 16 N 5.482817 6.842430 6.827687 5.243065 7.511438 17 C 4.176603 5.735553 5.510055 4.021592 6.194891 18 C 3.797373 6.091120 5.009349 3.541868 5.763938 19 H 4.249776 6.789135 5.438741 3.675264 6.380037 20 H 2.755430 5.284231 3.925927 2.603174 4.708928 21 C 4.802622 6.995801 5.836592 4.763838 6.339797 22 H 4.702725 7.160004 5.541513 4.695136 6.006640 23 H 4.926931 6.675168 5.925214 5.138386 6.206875 24 C 6.219978 8.416254 7.290554 6.017213 7.857036 25 H 6.930388 9.072774 7.899601 6.838039 8.329042 26 H 6.395276 8.879061 7.437449 6.001752 8.151874 27 C 6.891044 8.718101 8.098153 6.660108 8.686691 28 H 7.102807 8.580531 8.296762 7.045848 8.731516 29 H 7.906478 9.803423 9.103989 7.602043 9.724414 30 C 6.432189 8.169988 7.741113 6.043679 8.492568 31 H 7.349593 8.880414 8.686302 6.932888 9.447449 32 H 6.246400 8.306695 7.530739 5.669390 8.427826 33 C 6.313732 7.033089 7.658474 6.174590 8.249761 34 H 7.251849 7.962547 8.581489 7.142718 9.107597 35 H 6.647513 7.341837 8.009378 6.357394 8.724609 36 C 5.912787 5.992856 7.175538 6.040967 7.567747 37 H 6.742960 6.419147 7.974527 6.880268 8.331327 38 H 6.069265 6.106470 7.261027 6.358497 7.481676 39 C 4.595053 4.613983 5.839082 4.757005 6.298280 40 H 4.529308 3.873967 5.623076 4.946064 5.867945 41 H 4.808590 4.776282 6.054257 4.778505 6.670466 42 C 5.163535 2.370267 4.723646 6.193274 3.929931 43 H 5.828567 3.332968 5.210645 6.917695 4.187804 44 H 5.705879 2.595092 5.487074 6.715104 4.760246 45 H 5.324813 2.660529 4.818613 6.214535 4.247455 46 H 2.554162 3.235023 2.075996 3.742110 1.094265 6 7 8 9 10 6 H 0.000000 7 C 2.155835 0.000000 8 H 2.626284 1.099015 0.000000 9 H 2.293234 1.098372 1.763881 0.000000 10 C 3.487140 1.534809 2.167118 2.133113 0.000000 11 H 3.635619 2.148587 3.062948 2.473508 1.103666 12 O 3.633404 3.429382 3.878497 4.371911 3.335742 13 H 5.365261 5.078163 5.473773 6.033043 4.661589 14 H 3.896312 2.648807 3.021222 3.636683 1.956185 15 N 6.389132 6.077913 6.457354 7.031328 5.554684 16 N 8.317406 8.296913 8.675829 9.226049 7.844305 17 C 6.993278 7.026397 7.412327 7.953731 6.674389 18 C 6.377756 6.863228 7.259424 7.728824 6.827199 19 H 6.928060 7.510368 7.784125 8.408759 7.585027 20 H 5.311512 5.848374 6.227486 6.712139 5.937224 21 C 6.828313 7.543989 8.100952 8.271462 7.525457 22 H 6.333895 7.341076 7.907919 7.988581 7.526519 23 H 6.755876 7.310917 7.979398 7.983146 7.136089 24 C 8.319779 9.064587 9.594441 9.801733 9.015215 25 H 8.713957 9.576200 10.186209 10.226605 9.548388 26 H 8.546646 9.421806 9.859733 10.184272 9.505045 27 C 9.288024 9.740497 10.247043 10.544103 9.479144 28 H 9.380546 9.699750 10.287672 10.462493 9.302168 29 H 10.289438 10.809735 11.303203 11.609480 10.572033 30 C 9.191029 9.429719 9.804629 10.336234 9.113647 31 H 10.187945 10.307316 10.656885 11.235652 9.897961 32 H 9.066444 9.430093 9.712958 10.362541 9.262654 33 C 9.154630 8.818194 9.191576 9.753994 8.129487 34 H 9.986149 9.712730 10.148574 10.607804 8.997372 35 H 9.648290 9.227892 9.483948 10.217367 8.547892 36 C 8.544556 7.940742 8.374671 8.833227 7.062245 37 H 9.347866 8.546774 8.942627 9.433061 7.535940 38 H 8.420780 7.901339 8.466458 8.706221 7.004914 39 C 7.310684 6.602473 6.949692 7.552249 5.775527 40 H 6.920289 5.983056 6.393567 6.876973 4.983455 41 H 7.694707 6.877693 7.059105 7.888346 6.079518 42 C 4.629763 2.521401 2.779072 2.670403 1.521956 43 H 4.681051 2.777837 3.151080 2.468026 2.168224 44 H 5.551826 3.476922 3.777215 3.687077 2.164033 45 H 4.897616 2.769944 2.574823 3.008412 2.164381 46 H 1.775849 2.181313 3.053685 2.656113 2.732741 11 12 13 14 15 11 H 0.000000 12 O 3.350758 0.000000 13 H 4.577210 1.755111 0.000000 14 H 2.285126 1.765564 2.812433 0.000000 15 N 5.431390 2.788402 1.033506 3.693000 0.000000 16 N 7.643530 4.898072 3.233182 5.999116 2.311985 17 C 6.503328 3.605989 2.027728 4.839332 1.320315 18 C 6.650801 3.525954 2.548321 5.122089 2.418773 19 H 7.517656 4.252414 3.334214 5.835963 3.147344 20 H 5.822836 2.614097 2.126528 4.307476 2.454873 21 C 7.147124 4.398422 3.609725 6.026460 3.476703 22 H 7.149335 4.478727 4.106516 6.191411 4.212738 23 H 6.627227 4.263185 3.466194 5.743932 3.335736 24 C 8.630873 5.858138 4.861699 7.451882 4.484266 25 H 9.065389 6.522957 5.657857 8.116620 5.339824 26 H 9.216674 6.243655 5.331385 7.902750 5.000178 27 C 9.104917 6.388581 5.044134 7.797089 4.378104 28 H 8.831972 6.418919 5.039980 7.699168 4.339958 29 H 10.196876 7.457966 6.114851 8.881692 5.424233 30 C 8.892471 6.001003 4.473693 7.284042 3.666683 31 H 9.689924 6.886727 5.265861 8.041026 4.358077 32 H 9.141222 6.032239 4.640575 7.402999 3.959642 33 C 7.923578 5.578634 3.826869 6.318161 2.795060 34 H 8.700799 6.470686 4.744568 7.247449 3.734128 35 H 8.468359 6.043378 4.306093 6.679382 3.298196 36 C 6.804339 4.973756 3.326442 5.383394 2.422016 37 H 7.310523 5.795496 4.220144 5.942797 3.374078 38 H 6.581055 5.008161 3.496916 5.479023 2.730429 39 C 5.670551 3.708993 2.148031 3.996544 1.457561 40 H 4.828045 3.494886 2.326656 3.383941 2.070261 41 H 6.161130 4.135761 2.691866 4.255221 2.095710 42 C 2.146994 4.796755 5.985561 3.224175 6.802461 43 H 2.479261 5.488802 6.789236 4.080176 7.639488 44 H 2.495495 5.148691 6.069762 3.480050 6.768745 45 H 3.065819 5.171568 6.368816 3.570824 7.186960 46 H 2.501939 2.345756 3.983227 2.732154 4.978980 16 17 18 19 20 16 N 0.000000 17 C 1.328097 0.000000 18 C 2.459613 1.502326 0.000000 19 H 2.753834 2.130754 1.096809 0.000000 20 H 3.322444 2.106054 1.091709 1.753237 0.000000 21 C 3.099317 2.533825 1.540829 2.178866 2.178223 22 H 4.138686 3.420796 2.139648 2.605994 2.349796 23 H 3.219514 2.660321 2.166602 3.067456 2.618853 24 C 3.249473 3.289770 2.581194 2.713725 3.489482 25 H 4.186931 4.232546 3.507293 3.731372 4.290521 26 H 3.729254 3.752049 2.828020 2.532024 3.687740 27 C 2.506970 3.155024 3.144955 3.257361 4.205575 28 H 2.638083 3.312702 3.576919 3.968344 4.555024 29 H 3.396902 4.181934 4.120056 4.047299 5.187942 30 C 1.470369 2.446220 2.869153 2.772505 3.929700 31 H 2.056472 3.283304 3.922672 3.775489 4.957451 32 H 2.104459 2.710855 2.759475 2.248154 3.765913 33 C 1.470687 2.443998 3.828359 4.178556 4.549956 34 H 2.077644 3.231370 4.458142 4.798078 5.293028 35 H 2.096375 3.025530 4.378754 4.514564 5.059653 36 C 2.469571 2.773637 4.234958 4.861199 4.672246 37 H 3.400410 3.819722 5.301805 5.873656 5.715809 38 H 2.812610 3.012131 4.297766 5.085555 4.730278 39 C 2.819589 2.446433 3.801292 4.445981 3.910998 40 H 3.797018 3.261818 4.449345 5.216528 4.358010 41 H 3.235673 2.973066 4.297026 4.726326 4.377349 42 C 9.102945 7.998537 8.271708 9.018696 7.409136 43 H 9.921281 8.789510 8.962132 9.741117 8.070726 44 H 9.026039 8.024130 8.480565 9.272020 7.715063 45 H 9.495685 8.386667 8.653917 9.301571 7.762640 46 H 6.959510 5.669351 5.260665 6.014038 4.275411 21 22 23 24 25 21 C 0.000000 22 H 1.095118 0.000000 23 H 1.097686 1.757954 0.000000 24 C 1.530779 2.147616 2.172482 0.000000 25 H 2.150444 2.444915 2.485417 1.095827 0.000000 26 H 2.150043 2.448560 3.066174 1.099040 1.758490 27 C 2.583609 3.503540 2.875983 1.530614 2.152543 28 H 2.891004 3.861132 2.751850 2.176329 2.483518 29 H 3.505802 4.289707 3.859173 2.150587 2.464150 30 C 3.106019 4.095984 3.508417 2.563302 3.493120 31 H 4.167167 5.166315 4.478783 3.480952 4.288947 32 H 3.238567 4.053664 3.924415 2.717383 3.740948 33 C 4.422050 5.483712 4.297605 4.530342 5.350565 34 H 4.734574 5.828634 4.540503 4.555495 5.231523 35 H 5.191218 6.219516 5.216457 5.243557 6.144523 36 C 4.834297 5.819612 4.431339 5.317520 6.045842 37 H 5.917954 6.910340 5.493214 6.329625 7.037082 38 H 4.570549 5.530799 3.950143 5.082857 5.648072 39 C 4.742398 5.568501 4.444549 5.572382 6.394103 40 H 5.283113 6.008550 4.828304 6.271157 7.002908 41 H 5.448332 6.255402 5.314455 6.207583 7.119316 42 C 8.997759 9.034497 8.566632 10.470804 11.007226 43 H 9.564532 9.514373 9.093650 11.061225 11.518356 44 H 9.197911 9.351024 8.685777 10.620636 11.161215 45 H 9.517773 9.549558 9.187454 10.982166 11.589603 46 H 5.650236 5.346604 5.381987 7.179396 7.575078 26 27 28 29 30 26 H 0.000000 27 C 2.150126 0.000000 28 H 3.068176 1.097805 0.000000 29 H 2.439424 1.095930 1.761798 0.000000 30 C 2.828536 1.529727 2.149582 2.136329 0.000000 31 H 3.703772 2.166869 2.582959 2.358553 1.091435 32 H 2.554678 2.176688 3.061316 2.596313 1.095067 33 C 5.094816 3.500449 3.295163 4.229062 2.502135 34 H 5.191288 3.282519 2.891766 3.824702 2.576000 35 H 5.635035 4.189549 4.171008 4.790479 2.913747 36 C 6.025029 4.527530 4.094460 5.392490 3.788562 37 H 7.028022 5.414872 4.931431 6.185747 4.618306 38 H 5.938915 4.373027 3.725703 5.264093 4.008598 39 C 6.160821 5.133994 4.907021 6.111772 4.288385 40 H 6.929844 5.950543 5.613773 6.964933 5.262767 41 H 6.655283 5.713172 5.623967 6.624946 4.629179 42 C 10.982586 10.855277 10.626795 11.950286 10.432903 43 H 11.591149 11.531348 11.275528 12.626038 11.217469 44 H 11.203710 10.864157 10.551182 11.955267 10.413627 45 H 11.413047 11.359904 11.210000 12.447296 10.822005 46 H 7.587026 8.000106 7.953710 9.046522 7.936588 31 32 33 34 35 31 H 0.000000 32 H 1.753014 0.000000 33 C 2.458326 3.272080 0.000000 34 H 2.240622 3.535967 1.092852 0.000000 35 H 2.635102 3.434108 1.096119 1.771479 0.000000 36 C 3.930403 4.538753 1.520610 2.156811 2.172508 37 H 4.550921 5.376550 2.145307 2.550201 2.433795 38 H 4.251467 4.878087 2.155822 2.419671 3.067321 39 C 4.677800 4.754239 2.483954 3.431241 2.839641 40 H 5.691938 5.755305 3.445341 4.279340 3.857854 41 H 4.900199 4.935870 2.802503 3.830660 2.720940 42 C 11.154035 10.613085 9.229042 10.093353 9.584743 43 H 11.977624 11.410204 10.096574 10.922186 10.516792 44 H 11.057527 10.685444 8.981426 9.804280 9.330106 45 H 11.525810 10.917445 9.627317 10.553116 9.873299 46 H 8.899264 7.982020 7.688884 8.469463 8.276201 36 37 38 39 40 36 C 0.000000 37 H 1.092524 0.000000 38 H 1.095491 1.770755 0.000000 39 C 1.520424 2.160139 2.151433 0.000000 40 H 2.173775 2.570882 2.452644 1.091807 0.000000 41 H 2.169746 2.468072 3.066478 1.096268 1.771885 42 C 8.050524 8.363823 8.022740 6.790475 5.898957 43 H 8.906096 9.247749 8.783417 7.699012 6.790225 44 H 7.698490 7.887608 7.661437 6.534296 5.558440 45 H 8.513309 8.797768 8.611812 7.165051 6.345130 46 H 6.970388 7.768913 6.754147 5.831459 5.378455 41 42 43 44 45 41 H 0.000000 42 C 6.993864 0.000000 43 H 7.981049 1.095799 0.000000 44 H 6.739485 1.096271 1.777610 0.000000 45 H 7.209829 1.097809 1.779843 1.778861 0.000000 46 H 6.366102 4.163999 4.403852 4.824584 4.712616 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798771 -1.251446 0.890437 2 8 0 3.527710 1.378566 0.156804 3 8 0 3.010990 -1.878618 0.735100 4 8 0 1.165904 -1.576518 1.906244 5 6 0 3.769783 -1.694486 -0.468194 6 1 0 4.230545 -2.670682 -0.640904 7 6 0 4.866259 -0.630990 -0.352550 8 1 0 5.276622 -0.647593 0.666842 9 1 0 5.678670 -0.934816 -1.026419 10 6 0 4.482303 0.806211 -0.730266 11 1 0 4.057089 0.787747 -1.748563 12 8 0 1.462824 -0.406676 0.003785 13 1 0 -0.070290 0.425620 0.196807 14 1 0 2.709637 0.839966 0.096280 15 7 0 -0.977848 0.912197 0.284640 16 7 0 -3.281681 0.747985 0.387889 17 6 0 -2.080299 0.186370 0.316405 18 6 0 -1.939266 -1.306467 0.224037 19 1 0 -2.414447 -1.767246 1.098609 20 1 0 -0.875030 -1.540515 0.290755 21 6 0 -2.538245 -1.881996 -1.073709 22 1 0 -2.071869 -2.858259 -1.243085 23 1 0 -2.248281 -1.245284 -1.919541 24 6 0 -4.057591 -2.065747 -1.040382 25 1 0 -4.378282 -2.524516 -1.982468 26 1 0 -4.306176 -2.781605 -0.244367 27 6 0 -4.862178 -0.783786 -0.812364 28 1 0 -4.730775 -0.088495 -1.651696 29 1 0 -5.927606 -1.037636 -0.773826 30 6 0 -4.508506 -0.056525 0.486124 31 1 0 -5.301565 0.641838 0.759214 32 1 0 -4.413829 -0.762887 1.317545 33 6 0 -3.454009 2.207660 0.337183 34 1 0 -4.357680 2.409428 -0.243330 35 1 0 -3.615624 2.576941 1.356492 36 6 0 -2.254520 2.882980 -0.308900 37 1 0 -2.337669 3.964806 -0.181046 38 1 0 -2.238973 2.668243 -1.383026 39 6 0 -0.975305 2.368977 0.332272 40 1 0 -0.089649 2.717658 -0.202591 41 1 0 -0.897551 2.700548 1.374297 42 6 0 5.700364 1.718718 -0.727524 43 1 0 6.447974 1.371741 -1.449648 44 1 0 5.412190 2.742471 -0.993413 45 1 0 6.161567 1.737347 0.268533 46 1 0 3.092908 -1.476953 -1.300020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5770989 0.1485943 0.1284707 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1675.9068009951 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1675.8700267451 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01754 SCF Done: E(RwB97XD) = -959.373203402 A.U. after 12 cycles Convg = 0.4421D-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 6 -0.000602788 0.001136734 -0.001479644 2 8 0.000455088 -0.000623773 -0.000061777 3 8 0.000222118 -0.000352823 0.000835382 4 8 -0.000130140 -0.000305065 0.001136249 5 6 -0.000143108 0.000278358 0.000052483 6 1 -0.000101071 0.000240513 -0.000064183 7 6 0.000238251 0.000401168 -0.000312794 8 1 0.000124500 -0.000133207 0.000593978 9 1 0.000204960 0.000048884 -0.000144249 10 6 0.000252028 -0.000248655 0.000125152 11 1 -0.000088289 0.000151532 -0.000642974 12 8 0.000933990 0.000650882 0.000809669 13 1 -0.000734058 -0.002609857 -0.001798890 14 1 -0.000905083 0.000092076 0.000392104 15 7 0.000652277 0.001355689 0.000431538 16 7 0.000456261 0.000244514 -0.000202549 17 6 -0.001073306 0.000430849 0.000369994 18 6 -0.000055103 -0.000136965 -0.000211022 19 1 -0.000157378 -0.000035177 0.000275707 20 1 0.000371718 0.000133271 0.000122300 21 6 -0.000121677 -0.000038345 0.000043775 22 1 0.000095132 0.000143903 0.000068052 23 1 0.000048490 -0.000023103 -0.000092201 24 6 -0.000004454 0.000043137 -0.000133933 25 1 0.000056834 0.000018406 0.000006491 26 1 -0.000012243 0.000037786 0.000089036 27 6 -0.000004830 0.000031150 0.000018785 28 1 -0.000004766 0.000002307 -0.000080583 29 1 -0.000026842 -0.000041803 0.000014005 30 6 0.000045756 -0.000018982 0.000190633 31 1 -0.000009604 -0.000092396 -0.000042281 32 1 0.000051997 0.000031890 0.000050377 33 6 -0.000038015 -0.000172585 0.000052225 34 1 -0.000016805 0.000022007 -0.000093196 35 1 -0.000047674 -0.000030949 0.000128081 36 6 -0.000024267 0.000087347 -0.000030619 37 1 -0.000033053 -0.000107045 -0.000031354 38 1 0.000054708 0.000050373 -0.000156924 39 6 0.000075865 -0.000066031 0.000160663 40 1 0.000067725 -0.000042824 -0.000185112 41 1 0.000003693 -0.000183261 0.000188875 42 6 -0.000324436 0.000401449 0.000008682 43 1 0.000269322 0.000332352 -0.000396107 44 1 -0.000155479 -0.000850585 -0.000487591 45 1 0.000323523 -0.000228854 0.000759789 46 1 -0.000189767 -0.000024292 -0.000276041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609857 RMS 0.000459975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001134190 RMS 0.000249486 Search for a local minimum. Step number 9 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -8.18D-05 DEPred=-8.51D-02 R= 9.61D-04 Trust test= 9.61D-04 RLast= 5.40D+00 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00015 0.00293 0.00385 0.00464 0.00552 Eigenvalues --- 0.00584 0.00623 0.00769 0.00907 0.00964 Eigenvalues --- 0.01214 0.01362 0.01573 0.01686 0.01789 Eigenvalues --- 0.01949 0.02608 0.02701 0.02992 0.03257 Eigenvalues --- 0.03479 0.03513 0.03680 0.03849 0.04280 Eigenvalues --- 0.04474 0.04629 0.04669 0.04733 0.04761 Eigenvalues --- 0.04769 0.04988 0.05217 0.05256 0.05299 Eigenvalues --- 0.05662 0.05710 0.05719 0.05769 0.05910 Eigenvalues --- 0.06012 0.06112 0.06450 0.07183 0.07228 Eigenvalues --- 0.07708 0.07852 0.08066 0.08471 0.08519 Eigenvalues --- 0.08591 0.08737 0.09014 0.09065 0.09313 Eigenvalues --- 0.09461 0.09566 0.09797 0.10640 0.10952 Eigenvalues --- 0.11899 0.12065 0.12472 0.12634 0.12645 Eigenvalues --- 0.13621 0.14195 0.15901 0.15998 0.16000 Eigenvalues --- 0.16008 0.16541 0.16985 0.18395 0.18978 Eigenvalues --- 0.19526 0.20233 0.20507 0.21537 0.22261 Eigenvalues --- 0.22556 0.23280 0.24530 0.25004 0.27142 Eigenvalues --- 0.27381 0.28438 0.28795 0.28909 0.29061 Eigenvalues --- 0.29186 0.29381 0.30144 0.30328 0.31103 Eigenvalues --- 0.32642 0.33411 0.33795 0.33865 0.33889 Eigenvalues --- 0.33934 0.33952 0.33994 0.34041 0.34063 Eigenvalues --- 0.34121 0.34135 0.34145 0.34149 0.34211 Eigenvalues --- 0.34234 0.34247 0.34251 0.34271 0.34364 Eigenvalues --- 0.34456 0.34505 0.34536 0.34599 0.34631 Eigenvalues --- 0.34643 0.34859 0.36690 0.40644 0.43577 Eigenvalues --- 0.49326 0.50404 0.51200 0.54854 0.59908 Eigenvalues --- 0.75725 0.867051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Use linear search instead of GDIIS. RFO step: Lambda=-7.59989198D-04 EMin=-1.45226892D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.17246390 RMS(Int)= 0.00951088 Iteration 2 RMS(Cart)= 0.12308921 RMS(Int)= 0.00268092 Iteration 3 RMS(Cart)= 0.00580962 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000060 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59584 0.00008 0.00000 -0.00031 -0.00031 2.59554 R2 2.34361 -0.00105 0.00000 -0.00070 -0.00070 2.34291 R3 2.39977 -0.00002 0.00000 0.00044 0.00044 2.40020 R4 2.68961 -0.00076 0.00000 -0.00037 -0.00037 2.68924 R5 1.85443 -0.00086 0.00000 -0.00062 -0.00062 1.85381 R6 2.71068 -0.00040 0.00000 -0.00027 -0.00027 2.71041 R7 2.06585 -0.00018 0.00000 -0.00017 -0.00017 2.06568 R8 2.89483 -0.00073 0.00000 -0.00067 -0.00067 2.89416 R9 2.06786 -0.00035 0.00000 -0.00029 -0.00029 2.06757 R10 2.07684 -0.00060 0.00000 -0.00060 -0.00060 2.07624 R11 2.07562 -0.00025 0.00000 -0.00024 -0.00024 2.07538 R12 2.90037 -0.00099 0.00000 -0.00105 -0.00106 2.89931 R13 2.08563 -0.00064 0.00000 -0.00061 -0.00061 2.08501 R14 2.87608 -0.00029 0.00000 -0.00039 -0.00039 2.87569 R15 3.31668 -0.00088 0.00000 -0.01314 -0.01314 3.30354 R16 3.33643 0.00001 0.00000 0.00018 0.00018 3.33661 R17 1.95304 0.00113 0.00000 0.00220 0.00220 1.95524 R18 2.49503 -0.00064 0.00000 -0.00073 -0.00073 2.49430 R19 2.75439 -0.00022 0.00000 -0.00026 -0.00026 2.75413 R20 2.50974 0.00044 0.00000 0.00057 0.00057 2.51031 R21 2.77859 0.00004 0.00000 0.00002 0.00002 2.77861 R22 2.77920 -0.00021 0.00000 -0.00021 -0.00021 2.77899 R23 2.83899 -0.00003 0.00000 0.00025 0.00025 2.83923 R24 2.07267 -0.00030 0.00000 -0.00030 -0.00030 2.07237 R25 2.06303 -0.00040 0.00000 -0.00032 -0.00032 2.06271 R26 2.91175 -0.00004 0.00000 -0.00007 -0.00007 2.91168 R27 2.06947 -0.00017 0.00000 -0.00019 -0.00019 2.06928 R28 2.07433 -0.00011 0.00000 -0.00012 -0.00012 2.07421 R29 2.89275 0.00001 0.00000 -0.00014 -0.00014 2.89261 R30 2.07081 0.00001 0.00000 0.00004 0.00004 2.07085 R31 2.07688 -0.00009 0.00000 -0.00008 -0.00008 2.07680 R32 2.89244 -0.00012 0.00000 -0.00026 -0.00026 2.89218 R33 2.07455 -0.00008 0.00000 -0.00007 -0.00007 2.07448 R34 2.07101 -0.00002 0.00000 -0.00002 -0.00002 2.07098 R35 2.89077 -0.00012 0.00000 -0.00018 -0.00018 2.89058 R36 2.06251 -0.00007 0.00000 -0.00003 -0.00003 2.06248 R37 2.06938 -0.00007 0.00000 -0.00002 -0.00002 2.06936 R38 2.06519 -0.00005 0.00000 -0.00002 -0.00002 2.06517 R39 2.07137 -0.00014 0.00000 -0.00009 -0.00009 2.07128 R40 2.87354 -0.00009 0.00000 -0.00006 -0.00006 2.87348 R41 2.06457 -0.00012 0.00000 -0.00010 -0.00010 2.06447 R42 2.07018 -0.00014 0.00000 -0.00012 -0.00012 2.07006 R43 2.87319 -0.00008 0.00000 -0.00008 -0.00008 2.87311 R44 2.06322 -0.00016 0.00000 -0.00016 -0.00016 2.06306 R45 2.07165 -0.00027 0.00000 -0.00021 -0.00021 2.07143 R46 2.07076 -0.00057 0.00000 -0.00055 -0.00055 2.07021 R47 2.07165 -0.00099 0.00000 -0.00092 -0.00092 2.07073 R48 2.07456 -0.00086 0.00000 -0.00077 -0.00077 2.07379 A1 2.00785 -0.00007 0.00000 0.00039 0.00039 2.00824 A2 2.04679 0.00056 0.00000 0.00042 0.00041 2.04720 A3 2.22844 -0.00048 0.00000 -0.00077 -0.00077 2.22767 A4 1.87546 -0.00087 0.00000 -0.00086 -0.00086 1.87460 A5 2.09794 0.00110 0.00000 0.00162 0.00162 2.09956 A6 1.81405 -0.00002 0.00000 -0.00035 -0.00035 1.81370 A7 1.98714 0.00008 0.00000 0.00052 0.00052 1.98766 A8 1.91345 -0.00001 0.00000 -0.00016 -0.00016 1.91329 A9 1.90729 -0.00014 0.00000 -0.00055 -0.00054 1.90675 A10 1.89456 0.00009 0.00000 0.00011 0.00011 1.89466 A11 1.94135 0.00000 0.00000 0.00036 0.00036 1.94170 A12 1.90371 0.00016 0.00000 0.00065 0.00065 1.90436 A13 1.86614 0.00007 0.00000 -0.00042 -0.00042 1.86572 A14 2.04031 -0.00036 0.00000 -0.00029 -0.00030 2.04001 A15 1.86368 -0.00008 0.00000 -0.00013 -0.00014 1.86354 A16 1.91328 0.00011 0.00000 0.00022 0.00022 1.91350 A17 1.86823 0.00012 0.00000 -0.00005 -0.00005 1.86818 A18 1.97248 -0.00025 0.00000 -0.00035 -0.00035 1.97212 A19 1.90009 -0.00012 0.00000 -0.00042 -0.00042 1.89967 A20 1.86978 0.00034 0.00000 0.00031 0.00032 1.87009 A21 1.88366 0.00008 0.00000 0.00006 0.00006 1.88372 A22 1.93990 -0.00010 0.00000 -0.00006 -0.00006 1.93984 A23 1.89657 0.00006 0.00000 0.00048 0.00048 1.89705 A24 2.05981 -0.00033 0.00000 0.00720 0.00720 2.06701 A25 3.11595 -0.00089 0.00000 -0.01272 -0.01272 3.10323 A26 2.06742 0.00022 0.00000 -0.00024 -0.00024 2.06718 A27 2.06212 -0.00012 0.00000 0.00060 0.00060 2.06272 A28 2.15330 -0.00010 0.00000 -0.00041 -0.00041 2.15289 A29 2.12584 0.00008 0.00000 0.00053 0.00053 2.12637 A30 2.12216 -0.00015 0.00000 -0.00050 -0.00050 2.12165 A31 2.03486 0.00007 0.00000 -0.00004 -0.00004 2.03482 A32 2.12251 0.00021 0.00000 0.00061 0.00061 2.12313 A33 2.05601 -0.00003 0.00000 -0.00062 -0.00062 2.05539 A34 2.10416 -0.00017 0.00000 -0.00001 -0.00001 2.10414 A35 1.90473 0.00009 0.00000 0.00050 0.00050 1.90523 A36 1.87632 -0.00008 0.00000 -0.00062 -0.00062 1.87569 A37 1.96758 0.00003 0.00000 0.00038 0.00038 1.96796 A38 1.85828 0.00002 0.00000 0.00049 0.00049 1.85877 A39 1.92436 -0.00007 0.00000 0.00026 0.00026 1.92462 A40 1.92874 0.00001 0.00000 -0.00101 -0.00101 1.92773 A41 1.87307 0.00001 0.00000 0.00004 0.00004 1.87311 A42 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A43 1.99581 0.00004 0.00000 0.00010 0.00010 1.99591 A44 1.86024 0.00000 0.00000 0.00001 0.00001 1.86025 A45 1.89552 -0.00005 0.00000 -0.00002 -0.00002 1.89550 A46 1.92686 -0.00001 0.00000 -0.00014 -0.00014 1.92673 A47 1.89864 0.00002 0.00000 0.00011 0.00011 1.89875 A48 1.89489 0.00000 0.00000 0.00016 0.00016 1.89505 A49 2.00914 0.00003 0.00000 -0.00026 -0.00026 2.00889 A50 1.85854 0.00000 0.00000 -0.00003 -0.00003 1.85850 A51 1.90168 -0.00005 0.00000 -0.00014 -0.00014 1.90154 A52 1.89520 0.00001 0.00000 0.00017 0.00017 1.89537 A53 1.93226 -0.00001 0.00000 0.00003 0.00003 1.93229 A54 1.89892 -0.00003 0.00000 -0.00007 -0.00007 1.89886 A55 1.98570 0.00002 0.00000 -0.00020 -0.00020 1.98551 A56 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-2.24720 -0.00004 0.00000 -0.00038 -0.00038 -2.24758 D61 2.47935 0.00002 0.00000 -0.00023 -0.00023 2.47912 D62 -1.76842 0.00004 0.00000 -0.00024 -0.00024 -1.76866 D63 0.37420 0.00001 0.00000 -0.00029 -0.00029 0.37390 D64 -0.63522 0.00007 0.00000 0.00024 0.00024 -0.63498 D65 1.40019 0.00009 0.00000 0.00023 0.00023 1.40042 D66 -2.74037 0.00007 0.00000 0.00017 0.00017 -2.74020 D67 2.15227 -0.00001 0.00000 -0.00273 -0.00273 2.14954 D68 0.14349 -0.00004 0.00000 -0.00322 -0.00322 0.14027 D69 -1.98644 -0.00002 0.00000 -0.00177 -0.00177 -1.98821 D70 -1.02283 -0.00006 0.00000 -0.00338 -0.00338 -1.02621 D71 -3.03161 -0.00008 0.00000 -0.00387 -0.00387 -3.03548 D72 1.12164 -0.00007 0.00000 -0.00242 -0.00242 1.11922 D73 2.76963 -0.00005 0.00000 -0.00012 -0.00012 2.76951 D74 0.75925 -0.00006 0.00000 -0.00015 -0.00015 0.75911 D75 -1.40994 -0.00007 0.00000 -0.00005 -0.00005 -1.40998 D76 -1.38010 0.00003 0.00000 0.00099 0.00099 -1.37911 D77 2.89272 0.00002 0.00000 0.00096 0.00096 2.89367 D78 0.72353 0.00001 0.00000 0.00106 0.00106 0.72458 D79 0.66953 0.00002 0.00000 0.00113 0.00113 0.67067 D80 -1.34084 0.00001 0.00000 0.00110 0.00110 -1.33974 D81 2.77316 0.00000 0.00000 0.00120 0.00120 2.77436 D82 -3.09178 0.00000 0.00000 0.00158 0.00158 -3.09020 D83 -1.07597 0.00001 0.00000 0.00169 0.00169 -1.07428 D84 1.05205 0.00004 0.00000 0.00185 0.00185 1.05391 D85 -1.00068 0.00001 0.00000 0.00168 0.00168 -0.99900 D86 1.01514 0.00002 0.00000 0.00179 0.00179 1.01692 D87 -3.14003 0.00005 0.00000 0.00196 0.00196 -3.13807 D88 1.03299 -0.00002 0.00000 0.00160 0.00160 1.03459 D89 3.04880 -0.00001 0.00000 0.00171 0.00171 3.05051 D90 -1.10637 0.00002 0.00000 0.00188 0.00188 -1.10449 D91 1.12972 -0.00003 0.00000 -0.00107 -0.00107 1.12865 D92 -3.10899 -0.00003 0.00000 -0.00097 -0.00097 -3.10996 D93 -1.01222 -0.00002 0.00000 -0.00105 -0.00105 -1.01327 D94 -1.00801 -0.00002 0.00000 -0.00093 -0.00093 -1.00893 D95 1.03647 -0.00003 0.00000 -0.00083 -0.00083 1.03564 D96 3.13324 -0.00002 0.00000 -0.00090 -0.00090 3.13234 D97 -3.02561 0.00000 0.00000 -0.00090 -0.00090 -3.02652 D98 -0.98114 0.00000 0.00000 -0.00081 -0.00081 -0.98195 D99 1.11563 0.00001 0.00000 -0.00088 -0.00088 1.11475 D100 1.39126 -0.00003 0.00000 -0.00058 -0.00058 1.39068 D101 -2.82314 0.00002 0.00000 -0.00023 -0.00023 -2.82337 D102 -0.76441 -0.00003 0.00000 -0.00078 -0.00078 -0.76518 D103 -0.77005 -0.00003 0.00000 -0.00054 -0.00054 -0.77059 D104 1.29874 0.00003 0.00000 -0.00019 -0.00019 1.29855 D105 -2.92571 -0.00002 0.00000 -0.00074 -0.00074 -2.92645 D106 -2.78495 -0.00005 0.00000 -0.00073 -0.00073 -2.78568 D107 -0.71616 0.00001 0.00000 -0.00038 -0.00038 -0.71654 D108 1.34257 -0.00004 0.00000 -0.00093 -0.00093 1.34164 D109 -2.97828 0.00002 0.00000 -0.00059 -0.00059 -2.97887 D110 1.23811 0.00003 0.00000 -0.00060 -0.00060 1.23750 D111 -0.86436 0.00003 0.00000 -0.00042 -0.00042 -0.86479 D112 1.22867 0.00000 0.00000 -0.00055 -0.00055 1.22812 D113 -0.83813 0.00001 0.00000 -0.00056 -0.00056 -0.83869 D114 -2.94060 0.00001 0.00000 -0.00038 -0.00038 -2.94098 D115 -0.86169 0.00002 0.00000 -0.00050 -0.00050 -0.86219 D116 -2.92848 0.00003 0.00000 -0.00052 -0.00052 -2.92900 D117 1.25223 0.00003 0.00000 -0.00034 -0.00034 1.25189 D118 0.92166 0.00001 0.00000 0.00022 0.00022 0.92188 D119 2.99421 0.00000 0.00000 0.00062 0.00062 2.99482 D120 -1.18220 0.00001 0.00000 0.00065 0.00065 -1.18155 D121 3.02303 0.00002 0.00000 0.00052 0.00052 3.02355 D122 -1.18760 0.00002 0.00000 0.00092 0.00092 -1.18669 D123 0.91918 0.00002 0.00000 0.00095 0.00095 0.92013 D124 -1.18434 0.00004 0.00000 0.00062 0.00062 -1.18372 D125 0.88821 0.00003 0.00000 0.00102 0.00102 0.88922 D126 2.99499 0.00004 0.00000 0.00105 0.00105 2.99604 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 1.208602 0.001800 NO RMS Displacement 0.292640 0.001200 NO Predicted change in Energy=-2.253605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924945 -0.843656 -1.519208 2 8 0 -3.512057 1.038158 0.578579 3 8 0 -3.105025 -1.546409 -1.511932 4 8 0 -1.448006 -0.629665 -2.643430 5 6 0 -3.679143 -1.983651 -0.272420 6 1 0 -4.115752 -2.956339 -0.513536 7 6 0 -4.774531 -1.057643 0.264427 8 1 0 -5.328662 -0.627839 -0.581355 9 1 0 -5.482083 -1.688292 0.819220 10 6 0 -4.331622 0.063395 1.213653 11 1 0 -3.763310 -0.396168 2.040203 12 8 0 -1.457147 -0.479153 -0.396024 13 1 0 0.031342 0.437305 -0.372190 14 1 0 -2.697940 0.583534 0.273809 15 7 0 0.921197 0.962949 -0.323221 16 7 0 3.232568 0.897680 -0.331492 17 6 0 2.053675 0.292679 -0.425430 18 6 0 1.971652 -1.196386 -0.608017 19 1 0 2.502947 -1.476330 -1.525621 20 1 0 0.922006 -1.449569 -0.768028 21 6 0 2.536260 -1.976327 0.594878 22 1 0 2.104165 -2.981990 0.563232 23 1 0 2.182883 -1.512631 1.524872 24 6 0 4.061873 -2.100473 0.606941 25 1 0 4.359465 -2.712104 1.466143 26 1 0 4.375505 -2.650777 -0.291165 27 6 0 4.820968 -0.772402 0.655517 28 1 0 4.622407 -0.245968 1.598141 29 1 0 5.896801 -0.979369 0.627541 30 6 0 4.495869 0.166218 -0.507698 31 1 0 5.270116 0.928782 -0.608838 32 1 0 4.469703 -0.380223 -1.456311 33 6 0 3.339926 2.328635 -0.009867 34 1 0 4.206604 2.451724 0.644363 35 1 0 3.532179 2.882552 -0.935928 36 6 0 2.084243 2.834162 0.682858 37 1 0 2.126803 3.923274 0.757122 38 1 0 2.028616 2.426510 1.698086 39 6 0 0.859085 2.402976 -0.107476 40 1 0 -0.064604 2.618683 0.433015 41 1 0 0.815784 2.915638 -1.075391 42 6 0 -5.531729 0.796316 1.795286 43 1 0 -6.169752 0.109664 2.362364 44 1 0 -5.201959 1.596338 2.467563 45 1 0 -6.131184 1.244629 0.992814 46 1 0 -2.886907 -2.131406 0.467585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.234325 0.000000 3 O 1.373500 3.349015 0.000000 4 O 1.239814 4.174121 2.205996 0.000000 5 C 2.435422 3.143795 1.434288 3.526038 0.000000 6 H 3.205377 4.184875 2.001566 4.131190 1.093109 7 C 3.368573 2.466762 2.486281 4.438983 1.531525 8 H 3.537151 2.724160 2.579594 4.394502 2.157447 9 H 4.339917 3.372305 3.332387 5.420739 2.128263 10 C 3.752781 1.423084 3.394823 4.865456 2.612382 11 H 4.031034 2.063192 3.791314 5.229873 2.806317 12 O 1.270133 2.733997 2.258271 2.252459 2.686272 13 H 2.604528 3.717615 3.882129 2.912976 4.431555 14 H 2.418533 0.980997 2.809136 3.397716 2.802065 15 N 3.576972 4.524671 4.890846 3.678711 5.463347 16 N 5.571612 6.807197 6.894352 5.439266 7.488479 17 C 4.279839 5.704485 5.583450 4.246412 6.170113 18 C 4.017232 6.039227 5.168387 4.019719 5.715234 19 H 4.472868 6.850590 5.608426 4.192418 6.328201 20 H 3.006082 5.259568 4.096309 3.131506 4.658481 21 C 5.065042 6.757923 6.037182 5.307967 6.275627 22 H 5.014255 6.906792 5.788165 5.332357 5.928039 23 H 5.156375 6.311445 6.097975 5.598011 6.149429 24 C 6.476271 8.198550 7.494067 6.564066 7.791679 25 H 7.203973 8.764308 8.120738 7.412952 8.256662 26 H 6.668542 8.750905 7.659519 6.597828 8.082250 27 C 7.088148 8.527799 8.253380 7.085440 8.635976 28 H 7.276188 8.298072 8.430712 7.415394 8.685291 29 H 8.112130 9.622859 9.269938 8.047841 9.670430 30 C 6.577982 8.128170 7.855900 6.365880 8.456247 31 H 7.465869 8.862758 8.779813 7.190374 9.417254 32 H 6.411727 8.358294 7.664175 6.040758 8.389057 33 C 6.329329 6.997233 7.668738 6.213814 8.242092 34 H 7.289476 7.847307 8.607822 7.230433 9.093847 35 H 6.633630 7.437525 7.999997 6.328781 8.724869 36 C 5.869330 5.878357 7.136877 5.961467 7.572352 37 H 6.657474 6.336601 7.901775 6.713588 8.346300 38 H 6.056039 5.820642 7.241724 6.346327 7.477361 39 C 4.503824 4.630366 5.769255 4.577188 6.313891 40 H 4.388603 3.795284 5.511349 4.682957 5.894405 41 H 4.673420 4.999075 5.955936 4.489172 6.697176 42 C 5.165682 2.370219 4.723870 6.197775 3.928829 43 H 5.830421 3.332767 5.210115 6.920944 4.186549 44 H 5.708479 2.595302 5.487292 6.720826 4.758445 45 H 5.325752 2.659708 4.818847 6.218312 4.246777 46 H 2.555586 3.232534 2.075641 3.742202 1.094110 6 7 8 9 10 6 H 0.000000 7 C 2.155056 0.000000 8 H 2.626340 1.098699 0.000000 9 H 2.291515 1.098245 1.763437 0.000000 10 C 3.485481 1.534250 2.166552 2.132497 0.000000 11 H 3.633219 2.147906 3.062118 2.472765 1.103341 12 O 3.635718 3.431600 3.878799 4.374807 3.338866 13 H 5.360521 5.073122 5.468814 6.027891 4.657270 14 H 3.893688 2.646843 3.019839 3.634572 1.955190 15 N 6.384975 6.072022 6.454300 7.023976 5.546467 16 N 8.299664 8.263900 8.699673 9.162779 7.765339 17 C 6.973214 6.994546 7.441140 7.890566 6.596301 18 C 6.337417 6.803778 7.322468 7.605073 6.681077 19 H 6.857253 7.506082 7.933831 8.324897 7.522348 20 H 5.264421 5.802594 6.307213 6.602173 5.815215 21 C 6.814563 7.375693 8.065912 8.026650 7.191047 22 H 6.312484 7.149046 7.880293 7.700022 7.149600 23 H 6.775855 7.085291 7.851265 7.699383 6.709657 24 C 8.298285 8.904316 9.579293 9.555210 8.689142 25 H 8.706784 9.360088 10.119102 9.915783 9.127001 26 H 8.499663 9.304296 9.917023 9.966512 9.243661 27 C 9.273685 9.607701 10.225739 10.344975 9.207604 28 H 9.389394 9.525757 10.194106 10.236587 8.967618 29 H 10.269454 10.677795 11.295841 11.402557 10.298132 30 C 9.160263 9.382661 9.856843 10.235205 8.994344 31 H 10.158630 10.276352 10.712512 11.157876 9.811409 32 H 9.013059 9.427391 9.840468 10.292090 9.208085 33 C 9.152692 8.796961 9.176696 9.728870 8.092031 34 H 9.992472 9.649912 10.094919 10.537597 8.884228 35 H 9.631299 9.271862 9.537456 10.258171 8.625991 36 C 8.567451 7.897089 8.278578 8.815922 7.008725 37 H 9.376201 8.525297 8.836748 9.454558 7.537794 38 H 8.462836 7.776728 8.285797 8.608983 6.802324 39 C 7.323671 6.622072 6.906419 7.603134 5.844867 40 H 6.956194 5.977224 6.267309 6.931685 5.034515 41 H 7.688683 6.988111 7.110170 8.028004 6.314333 42 C 4.627966 2.520722 2.778107 2.669915 1.521751 43 H 4.678685 2.776795 3.149100 2.467150 2.168041 44 H 5.549204 3.475646 3.776099 3.685688 2.163259 45 H 4.896855 2.769749 2.574527 3.008902 2.163910 46 H 1.775717 2.181138 3.053384 2.656112 2.731478 11 12 13 14 15 11 H 0.000000 12 O 3.355663 0.000000 13 H 4.573149 1.748160 0.000000 14 H 2.283632 1.765658 2.808501 0.000000 15 N 5.420109 2.782352 1.034670 3.687622 0.000000 16 N 7.499419 4.888074 3.234417 5.969590 2.312307 17 C 6.355404 3.594783 2.028197 4.811588 1.319929 18 C 6.367354 3.509420 2.547423 5.074527 2.418117 19 H 7.290256 4.237063 3.331852 5.876242 3.146073 20 H 5.563092 2.596240 2.123738 4.280531 2.453181 21 C 6.653604 4.378438 3.610465 5.835480 3.477165 22 H 6.579907 4.457276 4.106482 5.988067 4.212808 23 H 6.072007 4.243553 3.468462 5.457243 3.337034 24 C 8.135870 5.839024 4.862530 7.280793 4.484818 25 H 8.465966 6.502824 5.659585 7.879712 5.341303 26 H 8.761212 6.224691 5.330532 7.798307 4.999228 27 C 8.703374 6.372320 5.045800 7.649722 4.379221 28 H 8.398703 6.402503 5.042514 7.485280 4.341896 29 H 9.780259 7.441670 6.116375 8.742847 5.425235 30 C 8.661530 5.988938 4.474802 7.248158 3.667027 31 H 9.506613 6.876310 5.267096 8.024224 4.358421 32 H 8.944739 6.021756 4.641414 7.436212 3.959785 33 C 7.879295 5.571777 3.828202 6.291397 2.795270 34 H 8.577784 6.461465 4.745954 7.162414 3.734511 35 H 8.534138 6.040359 4.307307 6.750062 3.298107 36 C 6.816986 4.968249 3.327530 5.301125 2.422047 37 H 7.416016 5.792737 4.221170 5.887750 3.374041 38 H 6.452205 4.997871 3.497439 5.269294 2.730214 39 C 5.815004 3.708755 2.149208 4.013500 1.457423 40 H 5.035157 3.496151 2.327224 3.331912 2.070062 41 H 6.453145 4.141541 2.692949 4.427788 2.095201 42 C 2.146930 4.799049 5.981187 3.223434 6.793828 43 H 2.480044 5.492181 6.785182 4.079227 7.630336 44 H 2.494479 5.150865 6.065888 3.479718 6.758898 45 H 3.065301 5.171742 6.363311 3.569478 7.179650 46 H 2.500453 2.349463 3.977396 2.728399 4.970118 16 17 18 19 20 16 N 0.000000 17 C 1.328398 0.000000 18 C 2.459977 1.502458 0.000000 19 H 2.755760 2.131117 1.096650 0.000000 20 H 3.322475 2.105582 1.091541 1.753294 0.000000 21 C 3.098858 2.534227 1.540794 2.178904 2.177339 22 H 4.138316 3.421032 2.139572 2.605637 2.349057 23 H 3.218310 2.660736 2.166529 3.067453 2.617476 24 C 3.249203 3.290262 2.581186 2.714337 3.488980 25 H 4.187114 4.233608 3.507306 3.731548 4.289714 26 H 3.728200 3.751381 2.827394 2.531735 3.687405 27 C 2.507264 3.156066 3.145613 3.259770 4.205585 28 H 2.638762 3.314116 3.577280 3.970364 4.554161 29 H 3.397233 4.182879 4.120740 4.049855 5.188187 30 C 1.470378 2.446849 2.870266 2.775945 3.930781 31 H 2.056572 3.283863 3.923799 3.779190 4.958624 32 H 2.104461 2.711587 2.761518 2.252639 3.768738 33 C 1.470578 2.443818 3.828280 4.180407 4.549282 34 H 2.077521 3.231259 4.457822 4.800092 5.291835 35 H 2.096384 3.025562 4.379555 4.517400 5.060481 36 C 2.469316 2.772792 4.233716 4.861382 4.669713 37 H 3.400297 3.819030 5.300810 5.874361 5.713585 38 H 2.811763 3.010512 4.294966 5.084234 4.725494 39 C 2.819490 2.445709 3.800494 4.445496 3.909270 40 H 3.797061 3.261032 4.448015 5.215142 4.355064 41 H 3.235180 2.972329 4.296884 4.726374 4.377304 42 C 9.019222 7.919822 8.126958 8.986065 7.298306 43 H 9.812312 8.685047 8.764211 9.635742 7.907186 44 H 8.914263 7.919164 8.289704 9.206106 7.566343 45 H 9.463298 8.361192 8.612616 9.396507 7.752854 46 H 6.874727 5.575215 5.063278 5.783816 4.061953 21 22 23 24 25 21 C 0.000000 22 H 1.095018 0.000000 23 H 1.097624 1.757830 0.000000 24 C 1.530703 2.147465 2.172270 0.000000 25 H 2.150476 2.444272 2.485899 1.095848 0.000000 26 H 2.150064 2.449221 3.066098 1.098997 1.758451 27 C 2.583216 3.503115 2.874579 1.530476 2.152334 28 H 2.890102 3.859844 2.749741 2.176204 2.483624 29 H 3.505457 4.289372 3.857817 2.150408 2.463539 30 C 3.105840 4.096139 3.507103 2.562939 3.492762 31 H 4.166840 5.166346 4.477077 3.480568 4.288459 32 H 3.239309 4.055060 3.924200 2.717092 3.740395 33 C 4.420893 5.482544 4.295287 4.529752 5.350431 34 H 4.732878 5.826841 4.537273 4.554650 5.231042 35 H 5.190754 6.219289 5.214764 5.243239 6.144471 36 C 4.832481 5.817417 4.428693 5.316710 6.045762 37 H 5.916018 6.908023 5.490140 6.328710 7.036741 38 H 4.567247 5.526796 3.945964 5.081171 5.647301 39 C 4.741784 5.567579 4.443982 5.572189 6.394762 40 H 5.282501 6.007334 4.828158 6.271244 7.004073 41 H 5.448042 6.255160 5.314122 6.207149 7.119590 42 C 8.615160 8.608161 8.057270 10.091618 10.500146 43 H 9.125241 9.014040 8.549839 10.613782 10.937550 44 H 8.726449 8.829893 8.067853 10.146276 10.535006 45 H 9.255133 9.266597 8.775493 10.734850 11.222009 46 H 5.426877 5.063936 5.215699 6.950247 7.337864 26 27 28 29 30 26 H 0.000000 27 C 2.150101 0.000000 28 H 3.068150 1.097770 0.000000 29 H 2.439665 1.095917 1.761823 0.000000 30 C 2.827868 1.529629 2.149527 2.136293 0.000000 31 H 3.703307 2.166646 2.582697 2.358476 1.091417 32 H 2.553792 2.176467 3.061212 2.595770 1.095057 33 C 5.093731 3.500379 3.295304 4.229278 2.502016 34 H 5.190304 3.282157 2.891388 3.824846 2.575744 35 H 5.634239 4.189554 4.171060 4.790648 2.913855 36 C 6.023550 4.527440 4.094780 5.392743 3.788309 37 H 7.026643 5.414630 4.931321 6.185918 4.618193 38 H 5.936653 4.372324 3.725571 5.263928 4.007710 39 C 6.159494 5.134364 4.908017 6.112208 4.288293 40 H 6.928652 5.951284 5.615320 6.965786 5.262836 41 H 6.653691 5.713071 5.624403 6.624787 4.628673 42 C 10.695280 10.532724 10.209393 11.624456 10.307933 43 H 11.218899 11.157387 10.825027 12.239171 11.045177 44 H 10.834038 10.457222 10.033352 11.541335 10.244281 45 H 11.278887 11.141445 10.873271 12.237320 10.786508 46 H 7.320388 7.829020 7.824502 8.860379 7.793307 31 32 33 34 35 31 H 0.000000 32 H 1.752816 0.000000 33 C 2.458452 3.272080 0.000000 34 H 2.240742 3.535813 1.092841 0.000000 35 H 2.635266 3.434450 1.096072 1.771379 0.000000 36 C 3.930488 4.538583 1.520581 2.156886 2.172402 37 H 4.551181 5.376667 2.145417 2.550245 2.434051 38 H 4.251166 4.877179 2.155509 2.419628 3.067036 39 C 4.677799 4.754168 2.483873 3.431257 2.839323 40 H 5.692140 5.755253 3.445446 4.279692 3.857523 41 H 4.899627 4.935476 2.802001 3.830201 2.720174 42 C 11.066942 10.582333 9.182202 9.944855 9.693624 43 H 11.847767 11.314605 10.049144 10.775228 10.615795 44 H 10.935000 10.622835 8.923997 9.621684 9.461674 45 H 11.517581 11.000780 9.585528 10.413854 9.989165 46 H 8.778409 7.803059 7.674202 8.447144 8.265246 36 37 38 39 40 36 C 0.000000 37 H 1.092470 0.000000 38 H 1.095428 1.770694 0.000000 39 C 1.520382 2.160079 2.151374 0.000000 40 H 2.174028 2.570849 2.453346 1.091725 0.000000 41 H 2.169578 2.468239 3.066331 1.096156 1.771596 42 C 7.961994 8.337191 7.734713 6.858890 5.921677 43 H 8.852800 9.271097 8.545307 7.795123 6.876801 44 H 7.603034 7.877245 7.318640 6.634588 5.619341 45 H 8.373526 8.684758 8.275057 7.170514 6.245381 46 H 7.029620 7.866402 6.815504 5.909635 5.525391 41 42 43 44 45 41 H 0.000000 42 C 7.281705 0.000000 43 H 8.275830 1.095510 0.000000 44 H 7.106779 1.095783 1.777045 0.000000 45 H 7.438420 1.097403 1.779130 1.778214 0.000000 46 H 6.446965 4.162863 4.403369 4.822391 4.711562 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921961 -1.030641 1.262717 2 8 0 3.420291 1.418357 -0.226671 3 8 0 3.146952 -1.635419 1.120786 4 8 0 1.408620 -1.141188 2.385837 5 6 0 3.774759 -1.704820 -0.166935 6 1 0 4.271392 -2.678596 -0.165172 7 6 0 4.815499 -0.607706 -0.409362 8 1 0 5.321683 -0.376387 0.537956 9 1 0 5.575490 -1.031135 -1.079634 10 6 0 4.317035 0.690307 -1.057912 11 1 0 3.798333 0.424493 -1.994744 12 8 0 1.453630 -0.419371 0.252641 13 1 0 -0.092870 0.380907 0.407408 14 1 0 2.632854 0.852470 -0.078113 15 7 0 -1.015184 0.846780 0.460721 16 7 0 -3.316465 0.642036 0.366107 17 6 0 -2.101374 0.105545 0.346814 18 6 0 -1.922156 -1.372802 0.147438 19 1 0 -2.451925 -1.910171 0.943189 20 1 0 -0.861241 -1.594640 0.276703 21 6 0 -2.407678 -1.850996 -1.234462 22 1 0 -1.909009 -2.803162 -1.443682 23 1 0 -2.067606 -1.143935 -2.002053 24 6 0 -3.920765 -2.059848 -1.334470 25 1 0 -4.158429 -2.447636 -2.331474 26 1 0 -4.214654 -2.839884 -0.618253 27 6 0 -4.767162 -0.812073 -1.071744 28 1 0 -4.585519 -0.050607 -1.841338 29 1 0 -5.826798 -1.083910 -1.137398 30 6 0 -4.530510 -0.185103 0.303272 31 1 0 -5.356679 0.477836 0.566230 32 1 0 -4.486757 -0.953827 1.081924 33 6 0 -3.514153 2.098432 0.415394 34 1 0 -4.373584 2.332505 -0.217765 35 1 0 -3.762551 2.383808 1.444099 36 6 0 -2.281761 2.839549 -0.078692 37 1 0 -2.396670 3.906680 0.125070 38 1 0 -2.177750 2.709876 -1.161433 39 6 0 -1.046619 2.295029 0.620940 40 1 0 -0.128820 2.697475 0.187876 41 1 0 -1.058112 2.544110 1.688359 42 6 0 5.476266 1.618957 -1.388851 43 1 0 6.170960 1.140451 -2.087832 44 1 0 5.106779 2.543134 -1.847235 45 1 0 6.027290 1.881972 -0.476991 46 1 0 3.009741 -1.705547 -0.949127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5483770 0.1469456 0.1328410 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1673.6339692891 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1673.5974260580 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 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 = 0.01752 SCF Done: E(RwB97XD) = -959.373089127 A.U. after 13 cycles Convg = 0.6995D-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 6 0.000481064 0.001089003 -0.001162506 2 8 0.000227492 -0.000289729 -0.000075382 3 8 0.000306461 -0.000198693 0.000598357 4 8 -0.000142130 -0.000612462 0.000780793 5 6 0.000069416 0.000331325 -0.000127973 6 1 -0.000012314 0.000165709 0.000059938 7 6 -0.000084272 0.000133348 -0.000003387 8 1 0.000241634 -0.000179541 0.000287681 9 1 0.000079139 0.000124043 -0.000025886 10 6 0.000319744 -0.000285247 -0.000290880 11 1 -0.000214909 0.000252544 -0.000287662 12 8 0.000457418 0.000434965 0.001198687 13 1 -0.000487518 -0.001989635 -0.001608074 14 1 -0.000389564 -0.000043622 0.000244302 15 7 0.000309232 0.000922294 0.000456689 16 7 0.000183380 -0.000163361 0.000054802 17 6 -0.000686964 0.000785491 0.000333093 18 6 0.000105291 0.000076563 -0.001046170 19 1 0.000061583 -0.000032296 0.000169795 20 1 -0.000502604 -0.000057811 0.000864450 21 6 -0.000331418 -0.000272663 0.000131092 22 1 0.000126378 0.000118508 0.000032634 23 1 0.000020649 0.000002125 -0.000171008 24 6 0.000145593 0.000053611 -0.000103175 25 1 -0.000137054 -0.000016845 -0.000008232 26 1 -0.000029488 0.000120306 0.000013716 27 6 0.000018101 0.000225775 -0.000158976 28 1 0.000002719 -0.000121628 0.000022821 29 1 -0.000059457 -0.000048848 0.000115843 30 6 0.000183685 -0.000103689 -0.000044508 31 1 -0.000049654 -0.000037758 -0.000030149 32 1 0.000004700 0.000141605 0.000047489 33 6 -0.000004687 0.000074561 0.000191424 34 1 -0.000009245 -0.000012911 -0.000046587 35 1 -0.000033600 -0.000119309 -0.000124491 36 6 -0.000038902 0.000088435 -0.000040910 37 1 -0.000024296 -0.000093430 0.000055920 38 1 0.000001654 -0.000031143 -0.000201478 39 6 -0.000109483 0.000008997 0.000084031 40 1 0.000075248 -0.000048695 -0.000041454 41 1 0.000063900 -0.000178023 0.000083018 42 6 -0.000252052 0.000280663 0.000249719 43 1 0.000111087 0.000298991 -0.000222975 44 1 -0.000045701 -0.000578253 -0.000441219 45 1 0.000298397 -0.000253541 0.000347006 46 1 -0.000248652 0.000040271 -0.000160219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989635 RMS 0.000386605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002027155 RMS 0.000293810 Search for a local minimum. Step number 10 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 DE= 1.14D-04 DEPred=-2.25D-04 R=-5.07D-01 Trust test=-5.07D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.68424. Iteration 1 RMS(Cart)= 0.15066313 RMS(Int)= 0.00513148 Iteration 2 RMS(Cart)= 0.05231202 RMS(Int)= 0.00049307 Iteration 3 RMS(Cart)= 0.00114078 RMS(Int)= 0.00000018 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59554 -0.00021 0.00021 0.00000 0.00021 2.59575 R2 2.34291 -0.00086 0.00048 0.00000 0.00048 2.34339 R3 2.40020 -0.00014 -0.00030 0.00000 -0.00030 2.39990 R4 2.68924 -0.00042 0.00026 0.00000 0.00026 2.68950 R5 1.85381 -0.00053 0.00042 0.00000 0.00042 1.85424 R6 2.71041 -0.00041 0.00018 0.00000 0.00018 2.71060 R7 2.06568 -0.00016 0.00012 0.00000 0.00012 2.06580 R8 2.89416 -0.00046 0.00046 0.00000 0.00046 2.89462 R9 2.06757 -0.00030 0.00020 0.00000 0.00020 2.06777 R10 2.07624 -0.00041 0.00041 0.00000 0.00041 2.07665 R11 2.07538 -0.00014 0.00016 0.00000 0.00016 2.07555 R12 2.89931 -0.00066 0.00072 0.00000 0.00072 2.90004 R13 2.08501 -0.00043 0.00042 0.00000 0.00042 2.08543 R14 2.87569 -0.00024 0.00027 0.00000 0.00027 2.87596 R15 3.30354 -0.00144 0.00899 0.00000 0.00899 3.31253 R16 3.33661 -0.00015 -0.00012 0.00000 -0.00012 3.33649 R17 1.95524 0.00004 -0.00151 0.00000 -0.00151 1.95374 R18 2.49430 -0.00136 0.00050 0.00000 0.00050 2.49480 R19 2.75413 -0.00031 0.00018 0.00000 0.00018 2.75431 R20 2.51031 -0.00015 -0.00039 0.00000 -0.00039 2.50992 R21 2.77861 0.00007 -0.00001 0.00000 -0.00001 2.77860 R22 2.77899 -0.00003 0.00014 0.00000 0.00014 2.77913 R23 2.83923 -0.00003 -0.00017 0.00000 -0.00017 2.83906 R24 2.07237 -0.00010 0.00021 0.00000 0.00021 2.07257 R25 2.06271 0.00037 0.00022 0.00000 0.00022 2.06293 R26 2.91168 -0.00019 0.00005 0.00000 0.00005 2.91172 R27 2.06928 -0.00015 0.00013 0.00000 0.00013 2.06941 R28 2.07421 -0.00016 0.00008 0.00000 0.00008 2.07429 R29 2.89261 0.00002 0.00010 0.00000 0.00010 2.89271 R30 2.07085 -0.00004 -0.00003 0.00000 -0.00003 2.07083 R31 2.07680 -0.00007 0.00006 0.00000 0.00006 2.07686 R32 2.89218 0.00013 0.00018 0.00000 0.00018 2.89236 R33 2.07448 -0.00004 0.00004 0.00000 0.00004 2.07453 R34 2.07098 -0.00005 0.00002 0.00000 0.00002 2.07100 R35 2.89058 -0.00002 0.00013 0.00000 0.00013 2.89071 R36 2.06248 -0.00006 0.00002 0.00000 0.00002 2.06250 R37 2.06936 -0.00011 0.00001 0.00000 0.00001 2.06937 R38 2.06517 -0.00003 0.00002 0.00000 0.00002 2.06518 R39 2.07128 0.00003 0.00006 0.00000 0.00006 2.07134 R40 2.87348 0.00014 0.00004 0.00000 0.00004 2.87352 R41 2.06447 -0.00009 0.00007 0.00000 0.00007 2.06454 R42 2.07006 -0.00016 0.00008 0.00000 0.00008 2.07014 R43 2.87311 0.00008 0.00005 0.00000 0.00005 2.87316 R44 2.06306 -0.00009 0.00011 0.00000 0.00011 2.06317 R45 2.07143 -0.00017 0.00014 0.00000 0.00014 2.07158 R46 2.07021 -0.00037 0.00037 0.00000 0.00037 2.07059 R47 2.07073 -0.00071 0.00063 0.00000 0.00063 2.07136 R48 2.07379 -0.00052 0.00053 0.00000 0.00053 2.07432 A1 2.00824 -0.00017 -0.00027 0.00000 -0.00027 2.00798 A2 2.04720 0.00017 -0.00028 0.00000 -0.00028 2.04692 A3 2.22767 0.00001 0.00053 0.00000 0.00053 2.22820 A4 1.87460 -0.00044 0.00059 0.00000 0.00059 1.87519 A5 2.09956 0.00075 -0.00111 0.00000 -0.00111 2.09845 A6 1.81370 0.00005 0.00024 0.00000 0.00024 1.81394 A7 1.98766 -0.00015 -0.00036 0.00000 -0.00036 1.98731 A8 1.91329 0.00012 0.00011 0.00000 0.00011 1.91340 A9 1.90675 -0.00004 0.00037 0.00000 0.00037 1.90712 A10 1.89466 0.00002 -0.00007 0.00000 -0.00007 1.89459 A11 1.94170 0.00000 -0.00024 0.00000 -0.00024 1.94146 A12 1.90436 0.00001 -0.00045 0.00000 -0.00045 1.90391 A13 1.86572 0.00019 0.00029 0.00000 0.00029 1.86601 A14 2.04001 -0.00031 0.00020 0.00000 0.00020 2.04022 A15 1.86354 -0.00003 0.00009 0.00000 0.00009 1.86363 A16 1.91350 0.00015 -0.00015 0.00000 -0.00015 1.91335 A17 1.86818 0.00002 0.00004 0.00000 0.00003 1.86822 A18 1.97212 -0.00001 0.00024 0.00000 0.00024 1.97237 A19 1.89967 -0.00005 0.00029 0.00000 0.00029 1.89995 A20 1.87009 0.00006 -0.00022 0.00000 -0.00022 1.86988 A21 1.88372 0.00004 -0.00004 0.00000 -0.00004 1.88367 A22 1.93984 -0.00001 0.00004 0.00000 0.00004 1.93988 A23 1.89705 -0.00003 -0.00033 0.00000 -0.00033 1.89672 A24 2.06701 -0.00203 -0.00493 0.00000 -0.00493 2.06208 A25 3.10323 -0.00059 0.00870 0.00000 0.00870 3.11193 A26 2.06718 -0.00133 0.00016 0.00000 0.00016 2.06735 A27 2.06272 0.00112 -0.00041 0.00000 -0.00041 2.06231 A28 2.15289 0.00021 0.00028 0.00000 0.00028 2.15317 A29 2.12637 -0.00008 -0.00037 0.00000 -0.00037 2.12601 A30 2.12165 -0.00038 0.00034 0.00000 0.00034 2.12200 A31 2.03482 0.00046 0.00003 0.00000 0.00003 2.03485 A32 2.12313 0.00053 -0.00042 0.00000 -0.00042 2.12271 A33 2.05539 -0.00079 0.00042 0.00000 0.00042 2.05582 A34 2.10414 0.00027 0.00001 0.00000 0.00001 2.10415 A35 1.90523 0.00005 -0.00034 0.00000 -0.00034 1.90489 A36 1.87569 0.00013 0.00043 0.00000 0.00043 1.87612 A37 1.96796 -0.00003 -0.00026 0.00000 -0.00026 1.96770 A38 1.85877 0.00033 -0.00033 0.00000 -0.00033 1.85843 A39 1.92462 -0.00008 -0.00018 0.00000 -0.00018 1.92445 A40 1.92773 -0.00037 0.00069 0.00000 0.00069 1.92842 A41 1.87311 0.00000 -0.00002 0.00000 -0.00002 1.87308 A42 1.90673 0.00003 0.00000 0.00000 0.00000 1.90673 A43 1.99591 -0.00007 -0.00007 0.00000 -0.00007 1.99584 A44 1.86025 0.00001 -0.00001 0.00000 -0.00001 1.86024 A45 1.89550 0.00008 0.00001 0.00000 0.00001 1.89551 A46 1.92673 -0.00005 0.00009 0.00000 0.00009 1.92682 A47 1.89875 -0.00013 -0.00008 0.00000 -0.00008 1.89867 A48 1.89505 0.00003 -0.00011 0.00000 -0.00011 1.89494 A49 2.00889 0.00004 0.00018 0.00000 0.00018 2.00906 A50 1.85850 0.00004 0.00002 0.00000 0.00002 1.85853 A51 1.90154 0.00003 0.00010 0.00000 0.00010 1.90163 A52 1.89537 0.00000 -0.00012 0.00000 -0.00012 1.89525 A53 1.93229 -0.00012 -0.00002 0.00000 -0.00002 1.93227 A54 1.89886 -0.00003 0.00004 0.00000 0.00004 1.89890 A55 1.98551 0.00004 0.00014 0.00000 0.00014 1.98564 A56 1.86507 -0.00002 -0.00007 0.00000 -0.00007 1.86500 A57 1.89682 0.00009 -0.00005 0.00000 -0.00005 1.89676 A58 1.88085 0.00005 -0.00005 0.00000 -0.00005 1.88080 A59 1.97875 -0.00005 -0.00031 0.00000 -0.00031 1.97844 A60 1.84733 0.00003 -0.00010 0.00000 -0.00010 1.84723 A61 1.90871 -0.00004 0.00000 0.00000 0.00000 1.90871 A62 1.92670 0.00010 0.00012 0.00000 0.00012 1.92681 A63 1.93653 0.00001 0.00012 0.00000 0.00012 1.93665 A64 1.86014 -0.00004 0.00018 0.00000 0.00018 1.86033 A65 1.87383 0.00002 0.00002 0.00000 0.00002 1.87385 A66 1.89628 -0.00005 -0.00013 0.00000 -0.00013 1.89615 A67 1.94212 -0.00011 0.00011 0.00000 0.00011 1.94223 A68 1.88575 0.00000 0.00006 0.00000 0.00006 1.88580 A69 1.92274 0.00010 -0.00010 0.00000 -0.00010 1.92264 A70 1.94093 0.00004 0.00004 0.00000 0.00004 1.94097 A71 1.90735 0.00004 -0.00017 0.00000 -0.00017 1.90718 A72 1.91817 -0.00007 0.00023 0.00000 0.00023 1.91839 A73 1.91170 0.00007 0.00002 0.00000 0.00002 1.91172 A74 1.88596 0.00002 -0.00004 0.00000 -0.00004 1.88593 A75 1.92779 -0.00002 -0.00002 0.00000 -0.00002 1.92778 A76 1.91273 -0.00003 -0.00002 0.00000 -0.00002 1.91270 A77 1.89951 -0.00028 -0.00014 0.00000 -0.00014 1.89937 A78 1.88028 0.00010 0.00002 0.00000 0.00002 1.88030 A79 1.91036 0.00001 0.00029 0.00000 0.00029 1.91065 A80 1.94809 0.00009 -0.00034 0.00000 -0.00034 1.94775 A81 1.93714 0.00008 0.00004 0.00000 0.00004 1.93718 A82 1.88739 0.00000 0.00014 0.00000 0.00014 1.88753 A83 1.93400 0.00021 -0.00021 0.00000 -0.00021 1.93379 A84 1.92708 -0.00027 0.00021 0.00000 0.00021 1.92729 A85 1.92629 -0.00005 -0.00001 0.00000 -0.00001 1.92628 A86 1.89157 0.00005 -0.00007 0.00000 -0.00007 1.89150 A87 1.89277 -0.00006 0.00016 0.00000 0.00016 1.89293 A88 1.89100 0.00014 -0.00008 0.00000 -0.00008 1.89092 D1 3.02179 -0.00013 0.00262 0.00000 0.00262 3.02441 D2 -0.13165 0.00045 0.00096 0.00000 0.00096 -0.13069 D3 -3.12624 0.00013 0.00125 0.00000 0.00125 -3.12499 D4 0.00179 0.00079 -0.00065 0.00000 -0.00065 0.00114 D5 -1.08759 -0.00003 -0.00039 0.00000 -0.00039 -1.08799 D6 1.00468 -0.00002 -0.00009 0.00000 -0.00009 1.00459 D7 3.05313 -0.00005 -0.00045 0.00000 -0.00045 3.05269 D8 -2.50908 -0.00011 0.00026 0.00000 0.00026 -2.50882 D9 1.70131 -0.00002 -0.00015 0.00000 -0.00015 1.70115 D10 -0.48666 0.00000 0.00035 0.00000 0.00035 -0.48631 D11 0.59558 -0.00008 0.00121 0.00000 0.00121 0.59679 D12 2.60475 -0.00002 0.00124 0.00000 0.00124 2.60599 D13 -1.58708 -0.00005 0.00164 0.00000 0.00164 -1.58545 D14 -1.42331 -0.00003 0.00088 0.00000 0.00088 -1.42243 D15 0.58585 0.00003 0.00092 0.00000 0.00092 0.58677 D16 2.67720 0.00000 0.00131 0.00000 0.00131 2.67852 D17 2.76839 -0.00004 0.00088 0.00000 0.00088 2.76928 D18 -1.50563 0.00003 0.00092 0.00000 0.00092 -1.50471 D19 0.58572 -0.00001 0.00131 0.00000 0.00131 0.58704 D20 1.15608 -0.00012 0.00000 0.00000 0.00000 1.15608 D21 -0.94532 -0.00008 -0.00049 0.00000 -0.00049 -0.94581 D22 -3.02397 -0.00006 -0.00008 0.00000 -0.00008 -3.02406 D23 -1.02199 -0.00002 0.00058 0.00000 0.00058 -1.02141 D24 -3.12339 0.00002 0.00009 0.00000 0.00009 -3.12330 D25 1.08115 0.00004 0.00050 0.00000 0.00050 1.08164 D26 -3.03706 -0.00007 0.00053 0.00000 0.00053 -3.03653 D27 1.14472 -0.00003 0.00004 0.00000 0.00004 1.14476 D28 -0.93393 -0.00001 0.00045 0.00000 0.00045 -0.93349 D29 -3.07108 0.00000 0.00105 0.00000 0.00105 -3.07003 D30 -0.97512 0.00002 0.00097 0.00000 0.00097 -0.97415 D31 1.11515 -0.00002 0.00100 0.00000 0.00100 1.11615 D32 1.04973 -0.00001 0.00087 0.00000 0.00087 1.05060 D33 -3.13749 0.00000 0.00079 0.00000 0.00079 -3.13670 D34 -1.04722 -0.00004 0.00082 0.00000 0.00082 -1.04640 D35 -1.02092 -0.00004 0.00110 0.00000 0.00110 -1.01981 D36 1.07505 -0.00002 0.00102 0.00000 0.00102 1.07607 D37 -3.11787 -0.00006 0.00105 0.00000 0.00105 -3.11682 D38 -2.58582 0.00125 0.13312 0.00000 0.13312 -2.45270 D39 1.18688 0.00067 0.11039 0.00000 0.11039 1.29727 D40 -1.92555 0.00061 0.10905 0.00000 0.10905 -1.81650 D41 -3.10623 -0.00008 -0.00003 0.00000 -0.00003 -3.10626 D42 0.00081 0.00000 0.00043 0.00000 0.00043 0.00124 D43 0.00459 0.00001 0.00137 0.00000 0.00137 0.00596 D44 3.11163 0.00008 0.00183 0.00000 0.00183 3.11346 D45 2.58711 0.00005 0.00064 0.00000 0.00064 2.58775 D46 0.47212 0.00004 0.00112 0.00000 0.00112 0.47324 D47 -1.57623 -0.00001 0.00079 0.00000 0.00079 -1.57544 D48 -0.52379 0.00000 -0.00077 0.00000 -0.00077 -0.52455 D49 -2.63877 0.00000 -0.00029 0.00000 -0.00029 -2.63906 D50 1.59606 -0.00006 -0.00062 0.00000 -0.00062 1.59544 D51 -3.09039 0.00008 -0.00068 0.00000 -0.00068 -3.09108 D52 0.08671 0.00002 -0.00116 0.00000 -0.00116 0.08554 D53 0.08014 0.00005 -0.00103 0.00000 -0.00103 0.07911 D54 -3.02595 -0.00001 -0.00151 0.00000 -0.00151 -3.02746 D55 -1.24944 0.00013 -0.00001 0.00000 -0.00001 -1.24945 D56 2.91933 0.00002 0.00009 0.00000 0.00009 2.91942 D57 0.92158 0.00008 -0.00008 0.00000 -0.00008 0.92151 D58 1.86458 0.00015 0.00032 0.00000 0.00032 1.86490 D59 -0.24983 0.00003 0.00042 0.00000 0.00042 -0.24941 D60 -2.24758 0.00009 0.00026 0.00000 0.00026 -2.24732 D61 2.47912 -0.00001 0.00015 0.00000 0.00015 2.47928 D62 -1.76866 -0.00002 0.00016 0.00000 0.00016 -1.76850 D63 0.37390 -0.00007 0.00020 0.00000 0.00020 0.37411 D64 -0.63498 -0.00002 -0.00017 0.00000 -0.00017 -0.63514 D65 1.40042 -0.00004 -0.00016 0.00000 -0.00016 1.40027 D66 -2.74020 -0.00009 -0.00012 0.00000 -0.00012 -2.74032 D67 2.14954 -0.00003 0.00187 0.00000 0.00187 2.15141 D68 0.14027 -0.00051 0.00221 0.00000 0.00221 0.14247 D69 -1.98821 -0.00012 0.00121 0.00000 0.00121 -1.98700 D70 -1.02621 0.00005 0.00231 0.00000 0.00231 -1.02390 D71 -3.03548 -0.00043 0.00265 0.00000 0.00265 -3.03283 D72 1.11922 -0.00003 0.00166 0.00000 0.00166 1.12088 D73 2.76951 0.00005 0.00008 0.00000 0.00008 2.76959 D74 0.75911 0.00003 0.00010 0.00000 0.00010 0.75921 D75 -1.40998 0.00011 0.00003 0.00000 0.00003 -1.40995 D76 -1.37911 0.00004 -0.00068 0.00000 -0.00068 -1.37978 D77 2.89367 0.00001 -0.00066 0.00000 -0.00066 2.89302 D78 0.72458 0.00010 -0.00072 0.00000 -0.00072 0.72386 D79 0.67067 0.00016 -0.00077 0.00000 -0.00077 0.66989 D80 -1.33974 0.00014 -0.00075 0.00000 -0.00075 -1.34049 D81 2.77436 0.00023 -0.00082 0.00000 -0.00082 2.77354 D82 -3.09020 0.00003 -0.00108 0.00000 -0.00108 -3.09128 D83 -1.07428 0.00002 -0.00115 0.00000 -0.00115 -1.07544 D84 1.05391 0.00007 -0.00127 0.00000 -0.00127 1.05264 D85 -0.99900 0.00005 -0.00115 0.00000 -0.00115 -1.00015 D86 1.01692 0.00004 -0.00122 0.00000 -0.00122 1.01570 D87 -3.13807 0.00008 -0.00134 0.00000 -0.00134 -3.13941 D88 1.03459 0.00008 -0.00110 0.00000 -0.00110 1.03349 D89 3.05051 0.00007 -0.00117 0.00000 -0.00117 3.04934 D90 -1.10449 0.00011 -0.00129 0.00000 -0.00129 -1.10577 D91 1.12865 -0.00003 0.00073 0.00000 0.00073 1.12938 D92 -3.10996 -0.00014 0.00066 0.00000 0.00066 -3.10930 D93 -1.01327 -0.00008 0.00072 0.00000 0.00072 -1.01255 D94 -1.00893 0.00009 0.00063 0.00000 0.00063 -1.00830 D95 1.03564 -0.00001 0.00057 0.00000 0.00057 1.03621 D96 3.13234 0.00004 0.00062 0.00000 0.00062 3.13295 D97 -3.02652 0.00003 0.00062 0.00000 0.00062 -3.02590 D98 -0.98195 -0.00008 0.00055 0.00000 0.00055 -0.98139 D99 1.11475 -0.00002 0.00060 0.00000 0.00060 1.11535 D100 1.39068 -0.00010 0.00040 0.00000 0.00040 1.39107 D101 -2.82337 -0.00003 0.00016 0.00000 0.00016 -2.82321 D102 -0.76518 -0.00001 0.00053 0.00000 0.00053 -0.76465 D103 -0.77059 -0.00003 0.00037 0.00000 0.00037 -0.77022 D104 1.29855 0.00004 0.00013 0.00000 0.00013 1.29868 D105 -2.92645 0.00006 0.00050 0.00000 0.00050 -2.92595 D106 -2.78568 -0.00008 0.00050 0.00000 0.00050 -2.78518 D107 -0.71654 -0.00001 0.00026 0.00000 0.00026 -0.71628 D108 1.34164 0.00000 0.00064 0.00000 0.00064 1.34228 D109 -2.97887 0.00001 0.00040 0.00000 0.00040 -2.97847 D110 1.23750 0.00000 0.00041 0.00000 0.00041 1.23792 D111 -0.86479 0.00005 0.00029 0.00000 0.00029 -0.86450 D112 1.22812 -0.00001 0.00037 0.00000 0.00037 1.22850 D113 -0.83869 -0.00001 0.00038 0.00000 0.00038 -0.83830 D114 -2.94098 0.00003 0.00026 0.00000 0.00026 -2.94072 D115 -0.86219 -0.00011 0.00035 0.00000 0.00035 -0.86184 D116 -2.92900 -0.00011 0.00036 0.00000 0.00036 -2.92865 D117 1.25189 -0.00006 0.00023 0.00000 0.00023 1.25213 D118 0.92188 -0.00009 -0.00015 0.00000 -0.00015 0.92173 D119 2.99482 -0.00009 -0.00042 0.00000 -0.00042 2.99440 D120 -1.18155 0.00002 -0.00045 0.00000 -0.00045 -1.18199 D121 3.02355 -0.00001 -0.00035 0.00000 -0.00035 3.02320 D122 -1.18669 -0.00001 -0.00063 0.00000 -0.00063 -1.18731 D123 0.92013 0.00010 -0.00065 0.00000 -0.00065 0.91948 D124 -1.18372 -0.00002 -0.00042 0.00000 -0.00042 -1.18415 D125 0.88922 -0.00002 -0.00070 0.00000 -0.00070 0.88853 D126 2.99604 0.00009 -0.00072 0.00000 -0.00072 2.99532 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.805930 0.001800 NO RMS Displacement 0.200944 0.001200 NO Predicted change in Energy=-2.311613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826401 -1.064810 -1.284440 2 8 0 -3.579513 1.075608 0.387337 3 8 0 -3.000640 -1.777325 -1.267361 4 8 0 -1.265062 -1.004206 -2.388520 5 6 0 -3.667545 -2.040812 -0.025076 6 1 0 -4.080027 -3.044733 -0.155561 7 6 0 -4.805029 -1.063574 0.287095 8 1 0 -5.293869 -0.769319 -0.652088 9 1 0 -5.550860 -1.617867 0.872609 10 6 0 -4.441307 0.190261 1.093755 11 1 0 -3.936617 -0.135895 2.019370 12 8 0 -1.449609 -0.537445 -0.192309 13 1 0 0.032665 0.398277 -0.193920 14 1 0 -2.741768 0.594910 0.214404 15 7 0 0.913941 0.938231 -0.167512 16 7 0 3.221088 0.922322 -0.317710 17 6 0 2.049856 0.298736 -0.376440 18 6 0 1.983488 -1.178577 -0.641487 19 1 0 2.464895 -1.393389 -1.603248 20 1 0 0.930905 -1.444499 -0.755801 21 6 0 2.632399 -2.014396 0.478531 22 1 0 2.217193 -3.025594 0.412978 23 1 0 2.326613 -1.612735 1.453229 24 6 0 4.158056 -2.106491 0.394262 25 1 0 4.517112 -2.759280 1.197878 26 1 0 4.427364 -2.598384 -0.550922 27 6 0 4.895030 -0.767447 0.474732 28 1 0 4.744234 -0.299681 1.456367 29 1 0 5.970757 -0.949610 0.371381 30 6 0 4.484006 0.228737 -0.610922 31 1 0 5.237176 1.011970 -0.713387 32 1 0 4.409956 -0.263336 -1.586394 33 6 0 3.322580 2.334788 0.079100 34 1 0 4.225009 2.438851 0.686643 35 1 0 3.448601 2.944054 -0.823319 36 6 0 2.102567 2.773947 0.873413 37 1 0 2.130449 3.857860 1.007305 38 1 0 2.115765 2.308878 1.865176 39 6 0 0.839412 2.362253 0.134090 40 1 0 -0.053184 2.527427 0.740699 41 1 0 0.728066 2.927928 -0.798294 42 6 0 -5.685888 0.981173 1.470092 43 1 0 -6.362276 0.374197 2.082183 44 1 0 -5.412383 1.875955 2.041083 45 1 0 -6.224290 1.298463 0.567676 46 1 0 -2.934637 -2.068393 0.786955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.232588 0.000000 3 O 1.373611 3.348484 0.000000 4 O 1.240067 4.169854 2.206114 0.000000 5 C 2.434828 3.144821 1.434385 3.525953 0.000000 6 H 3.205197 4.185983 2.001874 4.132055 1.093172 7 C 3.367780 2.467394 2.486281 4.437770 1.531768 8 H 3.537021 2.724550 2.579445 4.393364 2.157491 9 H 4.339393 3.372907 3.332945 5.420296 2.128755 10 C 3.750833 1.423219 3.394376 4.862255 2.613078 11 H 4.028778 2.063685 3.791167 5.226917 2.807288 12 O 1.269975 2.733939 2.258039 2.252834 2.684645 13 H 2.604992 3.720815 3.884130 2.909866 4.434999 14 H 2.416423 0.981220 2.808940 3.393088 2.803826 15 N 3.573398 4.529664 4.889566 3.667968 5.466717 16 N 5.510028 6.838769 6.848346 5.303330 7.504603 17 C 4.208217 5.733819 5.532747 4.090820 6.187537 18 C 3.865435 6.089894 5.058829 3.692642 5.749572 19 H 4.315649 6.825924 5.489290 3.831540 6.365265 20 H 2.833084 5.291651 3.978633 2.771625 4.694176 21 C 4.887810 6.938609 5.902159 4.942739 6.320096 22 H 4.803807 7.100867 5.622055 4.905151 5.982627 23 H 5.004256 6.576141 5.984006 5.294286 6.188583 24 C 6.302132 8.366348 7.356377 6.194281 7.837103 25 H 7.019493 8.995480 7.972342 7.026811 8.306649 26 H 6.480700 8.859380 7.507507 6.190467 8.131110 27 C 6.954189 8.673083 8.148396 6.797132 8.671156 28 H 7.160355 8.504058 8.341775 7.168762 8.716893 29 H 7.971868 9.762654 9.157323 7.744489 9.707974 30 C 6.476737 8.169091 7.776575 6.142620 8.481854 31 H 7.384662 8.885361 8.714854 7.010716 9.438607 32 H 6.294894 8.337866 7.570395 5.779111 8.416838 33 C 6.318901 7.022779 7.661954 6.187445 8.247337 34 H 7.265010 7.928341 8.590942 7.173015 9.103094 35 H 6.641481 7.372324 8.005080 6.344859 8.724999 36 C 5.901625 5.950349 7.165174 6.021260 7.568578 37 H 6.718738 6.381924 7.953458 6.833799 8.335279 38 H 6.069804 6.011751 7.258612 6.363996 7.479273 39 C 4.567664 4.609392 5.817747 4.703767 6.302776 40 H 4.488837 3.829836 5.590232 4.871662 5.875272 41 H 4.764829 4.836533 6.021850 4.686475 6.678895 42 C 5.164216 2.370252 4.723718 6.194701 3.929583 43 H 5.829155 3.332904 5.210479 6.918726 4.187408 44 H 5.706704 2.595158 5.487145 6.716917 4.759678 45 H 5.325112 2.660269 4.818688 6.215732 4.247241 46 H 2.554613 3.234239 2.075884 3.742141 1.094216 6 7 8 9 10 6 H 0.000000 7 C 2.155588 0.000000 8 H 2.626302 1.098916 0.000000 9 H 2.292691 1.098332 1.763740 0.000000 10 C 3.486617 1.534632 2.166939 2.132919 0.000000 11 H 3.634862 2.148372 3.062686 2.473273 1.103563 12 O 3.634136 3.430085 3.878595 4.372828 3.336731 13 H 5.363769 5.076580 5.472217 6.031424 4.660236 14 H 3.895486 2.648188 3.020786 3.636016 1.955871 15 N 6.387789 6.076224 6.456581 7.029163 5.552380 16 N 8.310842 8.290243 8.687805 9.209587 7.825628 17 C 6.985917 7.020371 7.426104 7.937530 6.656458 18 C 6.362772 6.852696 7.288863 7.697523 6.794319 19 H 6.903531 7.518907 7.841721 8.392413 7.581385 20 H 5.294382 5.842403 6.262143 6.685436 5.912188 21 C 6.820581 7.500403 8.102730 8.202333 7.434805 22 H 6.322862 7.292254 7.914619 7.907946 7.425686 23 H 6.758983 7.247190 7.950814 7.898843 7.013184 24 C 8.309550 9.024192 9.603216 9.732966 8.928236 25 H 8.707702 9.518784 10.180258 10.137686 9.432067 26 H 8.528261 9.396541 9.892324 10.126836 9.441124 27 C 9.280891 9.706391 10.251018 10.488000 9.405720 28 H 9.380895 9.650862 10.267894 10.395545 9.205742 29 H 10.280343 10.776718 11.312461 11.551859 10.499152 30 C 9.179630 9.421394 9.828766 10.310642 9.086727 31 H 10.177341 10.303141 10.680808 11.216646 9.879980 32 H 9.047832 9.437494 9.761822 10.348880 9.259255 33 C 9.153846 8.811932 9.187671 9.746336 8.118279 34 H 9.987623 9.693720 10.133785 10.585800 8.962529 35 H 9.643221 9.242105 9.499960 10.231207 8.573750 36 C 8.552209 7.923712 8.342011 8.824000 7.038911 37 H 9.357780 8.534639 8.904205 9.434206 7.526402 38 H 8.434000 7.858826 8.409196 8.670736 6.933889 39 C 7.315755 6.604500 6.931230 7.564546 5.790035 40 H 6.933088 5.973364 6.346114 6.886604 4.984237 41 H 7.694383 6.908349 7.067864 7.929759 6.147934 42 C 4.629195 2.521187 2.778767 2.670248 1.521891 43 H 4.680304 2.777507 3.150454 2.467749 2.168166 44 H 5.550998 3.476519 3.776862 3.686638 2.163789 45 H 4.897375 2.769882 2.574729 3.008567 2.164232 46 H 1.775808 2.181258 3.053591 2.656113 2.732343 11 12 13 14 15 11 H 0.000000 12 O 3.352310 0.000000 13 H 4.575937 1.752916 0.000000 14 H 2.284654 1.765593 2.811205 0.000000 15 N 5.428085 2.786503 1.033873 3.691603 0.000000 16 N 7.603586 4.895105 3.233572 5.995498 2.312086 17 C 6.462714 3.602687 2.027876 4.836990 1.320193 18 C 6.573811 3.521216 2.548038 5.119165 2.418566 19 H 7.462172 4.248144 3.333469 5.862297 3.146943 20 H 5.753850 2.609045 2.125646 4.311498 2.454338 21 C 7.003922 4.392516 3.609959 5.979959 3.476849 22 H 6.985717 4.472437 4.106505 6.143190 4.212760 23 H 6.459847 4.257217 3.466910 5.665410 3.336146 24 C 8.488107 5.852510 4.861962 7.411983 4.484441 25 H 8.889462 6.516972 5.658403 8.056621 5.340292 26 H 9.089908 6.238179 5.331116 7.885385 4.999879 27 C 8.987923 6.383751 5.044661 7.761731 4.378457 28 H 8.700631 6.413918 5.040781 7.640876 4.340571 29 H 10.076411 7.453150 6.115333 8.849761 5.424550 30 C 8.829399 5.997504 4.474044 7.281967 3.666791 31 H 9.640749 6.883698 5.266251 8.043524 4.358186 32 H 9.093023 6.029354 4.640840 7.424730 3.959687 33 C 7.909796 5.576483 3.827290 6.310451 2.795126 34 H 8.661272 6.467780 4.745006 7.222126 3.734249 35 H 8.491668 6.042472 4.306477 6.701941 3.298168 36 C 6.800893 4.971824 3.326785 5.352576 2.422026 37 H 7.333734 5.794359 4.220468 5.917266 3.374066 38 H 6.529320 5.004667 3.497081 5.409100 2.730361 39 C 5.710122 3.708693 2.148403 3.994347 1.457518 40 H 4.879482 3.494846 2.326835 3.352625 2.070198 41 H 6.251841 4.137426 2.692208 4.302125 2.095550 42 C 2.146974 4.797483 5.984192 3.223941 6.800098 43 H 2.479508 5.489873 6.787967 4.079877 7.636923 44 H 2.495174 5.149381 6.068551 3.479945 6.766061 45 H 3.065656 5.171626 6.367091 3.570399 7.185026 46 H 2.501471 2.346928 3.981390 2.730970 4.976178 16 17 18 19 20 16 N 0.000000 17 C 1.328192 0.000000 18 C 2.459728 1.502368 0.000000 19 H 2.754442 2.130869 1.096759 0.000000 20 H 3.322454 2.105905 1.091656 1.753255 0.000000 21 C 3.099172 2.533952 1.540818 2.178878 2.177944 22 H 4.138569 3.420871 2.139624 2.605881 2.349562 23 H 3.219134 2.660452 2.166578 3.067455 2.618418 24 C 3.249388 3.289925 2.581191 2.713919 3.489324 25 H 4.186989 4.232882 3.507297 3.731428 4.290266 26 H 3.728921 3.751838 2.827823 2.531933 3.687634 27 C 2.507063 3.155353 3.145163 3.258122 4.205579 28 H 2.638297 3.313149 3.577033 3.968983 4.554752 29 H 3.397007 4.182232 4.120272 4.048106 5.188020 30 C 1.470372 2.446419 2.869504 2.773592 3.930042 31 H 2.056503 3.283480 3.923028 3.776658 4.957823 32 H 2.104460 2.711086 2.760120 2.249570 3.766806 33 C 1.470653 2.443941 3.828335 4.179141 4.549745 34 H 2.077605 3.231335 4.458041 4.798715 5.292652 35 H 2.096378 3.025540 4.379007 4.515460 5.059916 36 C 2.469490 2.773370 4.234566 4.861257 4.671447 37 H 3.400374 3.819504 5.301492 5.873879 5.715108 38 H 2.812343 3.011620 4.296883 5.085139 4.728768 39 C 2.819558 2.446205 3.801041 4.445828 3.910453 40 H 3.797032 3.261570 4.448925 5.216091 4.357079 41 H 3.235518 2.972833 4.296982 4.726341 4.377335 42 C 9.084819 7.982302 8.242731 9.028800 7.390564 43 H 9.894484 8.764388 8.915227 9.727575 8.034445 44 H 9.000564 8.001065 8.439505 9.274765 7.686695 45 H 9.494238 8.387628 8.658257 9.352054 7.776391 46 H 6.932360 5.639323 5.198093 5.943370 4.208534 21 22 23 24 25 21 C 0.000000 22 H 1.095087 0.000000 23 H 1.097666 1.757915 0.000000 24 C 1.530755 2.147568 2.172416 0.000000 25 H 2.150454 2.444712 2.485569 1.095834 0.000000 26 H 2.150050 2.448768 3.066150 1.099026 1.758478 27 C 2.583485 3.503406 2.875540 1.530570 2.152477 28 H 2.890719 3.860725 2.751184 2.176289 2.483551 29 H 3.505693 4.289601 3.858745 2.150530 2.463957 30 C 3.105963 4.096033 3.508003 2.563188 3.493007 31 H 4.167064 5.166325 4.478245 3.480831 4.288793 32 H 3.238802 4.054105 3.924347 2.717291 3.740773 33 C 4.421685 5.483343 4.296873 4.530156 5.350523 34 H 4.734039 5.828068 4.539483 4.555228 5.231371 35 H 5.191072 6.219445 5.215923 5.243456 6.144507 36 C 4.833724 5.818920 4.430504 5.317265 6.045817 37 H 5.917343 6.909609 5.492244 6.329337 7.036975 38 H 4.569507 5.529535 3.948823 5.082325 5.647829 39 C 4.742205 5.568210 4.444370 5.572321 6.394311 40 H 5.282920 6.008166 4.828258 6.271185 7.003276 41 H 5.448241 6.255326 5.314351 6.207447 7.119403 42 C 8.896658 8.923585 8.421925 10.372768 10.870432 43 H 9.443583 9.378279 8.935339 10.939849 11.356133 44 H 9.071654 9.213378 8.509323 10.495961 10.990507 45 H 9.456422 9.485781 9.076190 10.927804 11.499571 46 H 5.575835 5.253327 5.322809 7.103658 7.494981 26 27 28 29 30 26 H 0.000000 27 C 2.150118 0.000000 28 H 3.068167 1.097794 0.000000 29 H 2.439500 1.095926 1.761806 0.000000 30 C 2.828325 1.529696 2.149565 2.136317 0.000000 31 H 3.703625 2.166798 2.582876 2.358529 1.091429 32 H 2.554398 2.176618 3.061283 2.596142 1.095064 33 C 5.094473 3.500427 3.295207 4.229130 2.502097 34 H 5.190977 3.282405 2.891647 3.824747 2.575919 35 H 5.634784 4.189550 4.171024 4.790532 2.913781 36 C 6.024562 4.527502 4.094561 5.392570 3.788482 37 H 7.027587 5.414795 4.931397 6.185801 4.618270 38 H 5.938201 4.372805 3.725661 5.264041 4.008318 39 C 6.160402 5.134111 4.907335 6.111910 4.288356 40 H 6.929468 5.950777 5.614262 6.965202 5.262789 41 H 6.654781 5.713141 5.624105 6.624896 4.629019 42 C 10.916757 10.770526 10.508483 11.866443 10.407858 43 H 11.497209 11.428656 11.144520 12.521302 11.176574 44 H 11.115701 10.755639 10.403468 11.846839 10.377136 45 H 11.397122 11.309991 11.119908 12.402078 10.825941 46 H 7.501324 7.943150 7.908319 8.985011 7.890952 31 32 33 34 35 31 H 0.000000 32 H 1.752952 0.000000 33 C 2.458366 3.272080 0.000000 34 H 2.240660 3.535918 1.092849 0.000000 35 H 2.635154 3.434216 1.096104 1.771447 0.000000 36 C 3.930429 4.538699 1.520601 2.156835 2.172474 37 H 4.551003 5.376587 2.145341 2.550215 2.433876 38 H 4.251372 4.877800 2.155723 2.419658 3.067231 39 C 4.677800 4.754216 2.483928 3.431246 2.839540 40 H 5.692002 5.755288 3.445374 4.279451 3.857749 41 H 4.900018 4.935745 2.802344 3.830515 2.720698 42 C 11.139204 10.621534 9.215185 10.048110 9.620371 43 H 11.948609 11.397627 10.082296 10.876624 10.549854 44 H 11.033888 10.687072 8.964345 9.748368 9.373509 45 H 11.536395 10.962045 9.615373 10.512016 9.909978 46 H 8.861049 7.926794 7.683868 8.460842 8.274258 36 37 38 39 40 36 C 0.000000 37 H 1.092507 0.000000 38 H 1.095471 1.770736 0.000000 39 C 1.520411 2.160120 2.151415 0.000000 40 H 2.173855 2.570872 2.452866 1.091781 0.000000 41 H 2.169693 2.468125 3.066432 1.096232 1.771794 42 C 8.014368 8.341740 7.923679 6.802340 5.886449 43 H 8.881075 9.242167 8.698693 7.720865 6.800046 44 H 7.657957 7.867080 7.542637 6.554239 5.553056 45 H 8.462096 8.749026 8.500645 7.156503 6.294668 46 H 6.987786 7.798983 6.769758 5.856647 5.424618 41 42 43 44 45 41 H 0.000000 42 C 7.076316 0.000000 43 H 8.067939 1.095708 0.000000 44 H 6.846446 1.096117 1.777432 0.000000 45 H 7.270233 1.097681 1.779618 1.778657 0.000000 46 H 6.394657 4.163642 4.403700 4.823893 4.712284 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835394 -1.197854 1.008457 2 8 0 3.502638 1.398438 0.044511 3 8 0 3.050757 -1.819083 0.854269 4 8 0 1.239849 -1.463840 2.063135 5 6 0 3.767934 -1.705904 -0.382787 6 1 0 4.236719 -2.685765 -0.505825 7 6 0 4.852461 -0.624224 -0.373642 8 1 0 5.295272 -0.567833 0.630526 9 1 0 5.647142 -0.962747 -1.052035 10 6 0 4.436614 0.779688 -0.833208 11 1 0 3.979537 0.688164 -1.833486 12 8 0 1.458863 -0.417085 0.080308 13 1 0 -0.076953 0.407372 0.265381 14 1 0 2.691014 0.847026 0.046438 15 7 0 -0.988279 0.889126 0.344708 16 7 0 -3.293565 0.716256 0.383657 17 6 0 -2.088788 0.160127 0.325978 18 6 0 -1.940448 -1.328837 0.191480 19 1 0 -2.435410 -1.817617 1.039410 20 1 0 -0.877382 -1.561776 0.277178 21 6 0 -2.504857 -1.865973 -1.137824 22 1 0 -2.031042 -2.835304 -1.325207 23 1 0 -2.196098 -1.202890 -1.956273 24 6 0 -4.023893 -2.054740 -1.148247 25 1 0 -4.319334 -2.485793 -2.111450 26 1 0 -4.289924 -2.794875 -0.380598 27 6 0 -4.838236 -0.782352 -0.902241 28 1 0 -4.687933 -0.061691 -1.716617 29 1 0 -5.903438 -1.040004 -0.898440 30 6 0 -4.519929 -0.093819 0.426132 31 1 0 -5.321932 0.593990 0.699863 32 1 0 -4.444241 -0.824780 1.238001 33 6 0 -3.469215 2.176338 0.372484 34 1 0 -4.358430 2.393306 -0.224626 35 1 0 -3.657954 2.514383 1.397934 36 6 0 -2.255771 2.873673 -0.222077 37 1 0 -2.345588 3.950967 -0.064144 38 1 0 -2.212124 2.691214 -1.301365 39 6 0 -0.991752 2.343775 0.436037 40 1 0 -0.093742 2.710574 -0.064985 41 1 0 -0.941875 2.643924 1.489197 42 6 0 5.641164 1.704735 -0.930671 43 1 0 6.370525 1.319114 -1.651715 44 1 0 5.330357 2.704658 -1.254749 45 1 0 6.133084 1.795658 0.046392 46 1 0 3.061744 -1.552196 -1.204358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686354 0.1480362 0.1295709 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1674.9293757265 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1674.8926627066 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 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 = 0.01755 SCF Done: E(RwB97XD) = -959.373217450 A.U. after 13 cycles Convg = 0.4228D-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 6 -0.000142469 0.001112596 -0.001333174 2 8 0.000419438 -0.000557113 -0.000085766 3 8 0.000207836 -0.000365440 0.000733323 4 8 0.000030739 -0.000415455 0.001112088 5 6 -0.000248126 0.000470997 -0.000191834 6 1 -0.000072064 0.000187327 0.000050233 7 6 0.000122056 0.000234087 -0.000113315 8 1 0.000164742 -0.000061415 0.000557249 9 1 0.000190883 0.000079616 -0.000115108 10 6 0.000234394 -0.000317276 0.000092048 11 1 -0.000125366 0.000123989 -0.000536086 12 8 0.000761442 0.000622747 0.000956830 13 1 -0.000673243 -0.002442722 -0.001756518 14 1 -0.000758197 0.000050608 0.000359419 15 7 0.000574216 0.001180308 0.000475197 16 7 0.000366123 0.000100540 -0.000155499 17 6 -0.001010562 0.000686341 0.000355200 18 6 -0.000028678 -0.000042307 -0.000633398 19 1 -0.000074423 -0.000009820 0.000223139 20 1 0.000011114 0.000050249 0.000430516 21 6 -0.000253342 -0.000213369 0.000135159 22 1 0.000104524 0.000151119 0.000044328 23 1 0.000056007 -0.000017140 -0.000152739 24 6 0.000052122 0.000059907 -0.000150321 25 1 -0.000024076 -0.000002723 -0.000010999 26 1 -0.000018343 0.000077837 0.000085034 27 6 -0.000056054 0.000096978 -0.000004875 28 1 0.000007540 -0.000009968 -0.000057990 29 1 -0.000019855 -0.000055100 0.000050034 30 6 0.000106840 -0.000078696 0.000082264 31 1 -0.000039799 -0.000072630 -0.000020440 32 1 0.000044792 0.000049882 0.000022227 33 6 -0.000050652 0.000025034 0.000062207 34 1 -0.000013937 -0.000003911 -0.000073090 35 1 -0.000055277 -0.000080743 0.000034343 36 6 0.000012749 0.000007468 0.000009234 37 1 -0.000029146 -0.000111372 -0.000008982 38 1 0.000015672 0.000012046 -0.000174251 39 6 0.000000995 -0.000011089 0.000201321 40 1 0.000084392 -0.000029125 -0.000169058 41 1 0.000031201 -0.000206476 0.000133585 42 6 -0.000217379 0.000426754 -0.000063079 43 1 0.000151624 0.000331152 -0.000296876 44 1 -0.000104723 -0.000759148 -0.000429636 45 1 0.000313200 -0.000180508 0.000589968 46 1 -0.000048934 -0.000094036 -0.000261915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442722 RMS 0.000431888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001425893 RMS 0.000252325 Search for a local minimum. Step number 11 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00293 0.00386 0.00461 0.00487 0.00578 Eigenvalues --- 0.00587 0.00626 0.00772 0.00942 0.01048 Eigenvalues --- 0.01220 0.01409 0.01583 0.01728 0.01802 Eigenvalues --- 0.01963 0.02636 0.02988 0.03260 0.03429 Eigenvalues --- 0.03512 0.03680 0.03849 0.04219 0.04433 Eigenvalues --- 0.04495 0.04663 0.04672 0.04733 0.04762 Eigenvalues --- 0.04771 0.04989 0.05233 0.05290 0.05430 Eigenvalues --- 0.05663 0.05710 0.05721 0.05814 0.05922 Eigenvalues --- 0.06088 0.06119 0.06465 0.07197 0.07229 Eigenvalues --- 0.07708 0.07852 0.08068 0.08527 0.08583 Eigenvalues --- 0.08666 0.08747 0.09014 0.09084 0.09317 Eigenvalues --- 0.09488 0.09582 0.09808 0.10687 0.10985 Eigenvalues --- 0.11905 0.12066 0.12472 0.12645 0.12753 Eigenvalues --- 0.13706 0.14204 0.15988 0.16000 0.16063 Eigenvalues --- 0.16285 0.16559 0.17022 0.18701 0.19409 Eigenvalues --- 0.19629 0.20260 0.21215 0.21941 0.22360 Eigenvalues --- 0.22640 0.23316 0.24702 0.25136 0.27235 Eigenvalues --- 0.27386 0.28477 0.28798 0.28990 0.29071 Eigenvalues --- 0.29204 0.29419 0.30261 0.30359 0.31397 Eigenvalues --- 0.32812 0.33531 0.33796 0.33889 0.33921 Eigenvalues --- 0.33936 0.33961 0.33999 0.34054 0.34117 Eigenvalues --- 0.34131 0.34138 0.34145 0.34166 0.34214 Eigenvalues --- 0.34237 0.34252 0.34272 0.34419 0.34441 Eigenvalues --- 0.34504 0.34516 0.34547 0.34625 0.34642 Eigenvalues --- 0.34840 0.36655 0.40011 0.41598 0.46563 Eigenvalues --- 0.49887 0.51181 0.54453 0.58742 0.75537 Eigenvalues --- 0.77891 1.117491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.64334946D-05. DIIS coeffs: 1.20615 -0.20615 Iteration 1 RMS(Cart)= 0.04350286 RMS(Int)= 0.00036340 Iteration 2 RMS(Cart)= 0.00146922 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59575 0.00007 0.00004 0.00041 0.00046 2.59620 R2 2.34339 -0.00099 0.00010 -0.00037 -0.00027 2.34311 R3 2.39990 -0.00016 -0.00006 -0.00029 -0.00035 2.39955 R4 2.68950 -0.00068 0.00005 -0.00079 -0.00074 2.68876 R5 1.85424 -0.00089 0.00009 -0.00101 -0.00092 1.85332 R6 2.71060 -0.00040 0.00004 -0.00038 -0.00035 2.71025 R7 2.06580 -0.00015 0.00002 -0.00011 -0.00009 2.06571 R8 2.89462 -0.00054 0.00009 -0.00004 0.00005 2.89467 R9 2.06777 -0.00023 0.00004 -0.00004 0.00000 2.06777 R10 2.07665 -0.00056 0.00008 -0.00064 -0.00056 2.07609 R11 2.07555 -0.00024 0.00003 -0.00030 -0.00026 2.07528 R12 2.90004 -0.00088 0.00015 -0.00120 -0.00106 2.89898 R13 2.08543 -0.00055 0.00009 -0.00056 -0.00047 2.08496 R14 2.87596 -0.00026 0.00005 -0.00024 -0.00018 2.87577 R15 3.31253 -0.00124 0.00185 -0.00666 -0.00481 3.30772 R16 3.33649 -0.00015 -0.00003 -0.00411 -0.00412 3.33236 R17 1.95374 0.00064 -0.00031 0.00022 -0.00009 1.95365 R18 2.49480 -0.00115 0.00010 -0.00106 -0.00096 2.49385 R19 2.75431 -0.00028 0.00004 -0.00042 -0.00038 2.75393 R20 2.50992 0.00017 -0.00008 0.00006 -0.00002 2.50990 R21 2.77860 0.00006 0.00000 0.00009 0.00009 2.77869 R22 2.77913 -0.00012 0.00003 0.00006 0.00008 2.77922 R23 2.83906 -0.00003 -0.00004 0.00015 0.00012 2.83918 R24 2.07257 -0.00022 0.00004 -0.00020 -0.00015 2.07242 R25 2.06293 -0.00007 0.00004 0.00023 0.00028 2.06321 R26 2.91172 -0.00008 0.00001 0.00004 0.00005 2.91178 R27 2.06941 -0.00018 0.00003 -0.00023 -0.00020 2.06922 R28 2.07429 -0.00016 0.00002 -0.00026 -0.00024 2.07404 R29 2.89271 0.00000 0.00002 -0.00005 -0.00003 2.89268 R30 2.07083 -0.00001 -0.00001 -0.00004 -0.00005 2.07078 R31 2.07686 -0.00011 0.00001 -0.00019 -0.00018 2.07668 R32 2.89236 0.00001 0.00004 -0.00007 -0.00004 2.89232 R33 2.07453 -0.00006 0.00001 -0.00004 -0.00003 2.07450 R34 2.07100 -0.00002 0.00000 0.00002 0.00002 2.07102 R35 2.89071 -0.00007 0.00003 -0.00015 -0.00012 2.89058 R36 2.06250 -0.00008 0.00000 -0.00011 -0.00011 2.06240 R37 2.06937 -0.00005 0.00000 0.00000 0.00001 2.06938 R38 2.06518 -0.00004 0.00000 -0.00006 -0.00005 2.06513 R39 2.07134 -0.00009 0.00001 -0.00009 -0.00008 2.07126 R40 2.87352 0.00000 0.00001 0.00005 0.00006 2.87357 R41 2.06454 -0.00011 0.00001 -0.00013 -0.00011 2.06443 R42 2.07014 -0.00015 0.00002 -0.00018 -0.00016 2.06998 R43 2.87316 -0.00003 0.00001 -0.00006 -0.00005 2.87311 R44 2.06317 -0.00016 0.00002 -0.00021 -0.00019 2.06297 R45 2.07158 -0.00023 0.00003 -0.00024 -0.00021 2.07137 R46 2.07059 -0.00044 0.00008 -0.00033 -0.00025 2.07033 R47 2.07136 -0.00087 0.00013 -0.00088 -0.00075 2.07061 R48 2.07432 -0.00069 0.00011 -0.00058 -0.00047 2.07384 A1 2.00798 0.00003 -0.00005 0.00012 0.00007 2.00805 A2 2.04692 0.00051 -0.00006 0.00176 0.00170 2.04862 A3 2.22820 -0.00053 0.00011 -0.00186 -0.00175 2.22645 A4 1.87519 -0.00070 0.00012 -0.00158 -0.00146 1.87372 A5 2.09845 0.00094 -0.00023 0.00168 0.00144 2.09989 A6 1.81394 -0.00004 0.00005 -0.00025 -0.00020 1.81373 A7 1.98731 0.00016 -0.00007 0.00183 0.00174 1.98905 A8 1.91340 -0.00010 0.00002 -0.00118 -0.00116 1.91224 A9 1.90712 -0.00009 0.00008 -0.00103 -0.00094 1.90618 A10 1.89459 0.00002 -0.00002 -0.00077 -0.00079 1.89380 A11 1.94146 0.00005 -0.00005 0.00119 0.00113 1.94259 A12 1.90391 0.00014 -0.00009 0.00076 0.00067 1.90459 A13 1.86601 0.00013 0.00006 -0.00009 -0.00002 1.86598 A14 2.04022 -0.00033 0.00004 0.00029 0.00031 2.04052 A15 1.86363 -0.00005 0.00002 0.00011 0.00013 1.86376 A16 1.91335 0.00008 -0.00003 -0.00076 -0.00078 1.91256 A17 1.86822 0.00006 0.00001 -0.00032 -0.00031 1.86791 A18 1.97237 -0.00012 0.00005 -0.00072 -0.00067 1.97169 A19 1.89995 -0.00005 0.00006 0.00047 0.00053 1.90048 A20 1.86988 0.00006 -0.00004 -0.00125 -0.00129 1.86859 A21 1.88367 -0.00004 -0.00001 -0.00065 -0.00066 1.88302 A22 1.93988 0.00006 0.00001 0.00067 0.00068 1.94056 A23 1.89672 0.00010 -0.00007 0.00159 0.00152 1.89824 A24 2.06208 -0.00143 -0.00102 -0.00729 -0.00830 2.05378 A25 3.11193 -0.00052 0.00179 0.00019 0.00198 3.11391 A26 2.06735 -0.00057 0.00003 -0.00303 -0.00299 2.06435 A27 2.06231 0.00051 -0.00008 0.00269 0.00261 2.06492 A28 2.15317 0.00006 0.00006 0.00034 0.00039 2.15356 A29 2.12601 -0.00001 -0.00008 0.00035 0.00027 2.12628 A30 2.12200 -0.00028 0.00007 -0.00077 -0.00070 2.12130 A31 2.03485 0.00029 0.00001 0.00037 0.00038 2.03523 A32 2.12271 0.00039 -0.00009 0.00052 0.00044 2.12314 A33 2.05582 -0.00046 0.00009 -0.00198 -0.00189 2.05393 A34 2.10415 0.00007 0.00000 0.00147 0.00147 2.10563 A35 1.90489 0.00006 -0.00007 0.00080 0.00073 1.90561 A36 1.87612 0.00002 0.00009 -0.00107 -0.00099 1.87513 A37 1.96770 -0.00005 -0.00005 0.00001 -0.00004 1.96766 A38 1.85843 0.00014 -0.00007 0.00125 0.00118 1.85962 A39 1.92445 -0.00002 -0.00004 0.00065 0.00061 1.92506 A40 1.92842 -0.00014 0.00014 -0.00159 -0.00145 1.92698 A41 1.87308 0.00001 -0.00001 0.00031 0.00030 1.87339 A42 1.90673 0.00001 0.00000 -0.00033 -0.00033 1.90640 A43 1.99584 0.00000 -0.00001 0.00007 0.00006 1.99590 A44 1.86024 0.00001 0.00000 0.00014 0.00014 1.86038 A45 1.89551 0.00003 0.00000 0.00016 0.00016 1.89568 A46 1.92682 -0.00005 0.00002 -0.00032 -0.00030 1.92652 A47 1.89867 -0.00006 -0.00002 -0.00041 -0.00043 1.89824 A48 1.89494 0.00003 -0.00002 0.00019 0.00016 1.89510 A49 2.00906 0.00003 0.00004 0.00020 0.00023 2.00930 A50 1.85853 0.00001 0.00000 0.00002 0.00003 1.85855 A51 1.90163 -0.00001 0.00002 0.00013 0.00015 1.90179 A52 1.89525 -0.00001 -0.00002 -0.00013 -0.00016 1.89509 A53 1.93227 -0.00002 0.00000 0.00033 0.00033 1.93259 A54 1.89890 -0.00004 0.00001 -0.00030 -0.00029 1.89862 A55 1.98564 0.00004 0.00003 -0.00025 -0.00022 1.98542 A56 1.86500 0.00000 -0.00001 -0.00007 -0.00008 1.86492 A57 1.89676 -0.00001 -0.00001 0.00003 0.00002 1.89678 A58 1.88080 0.00002 -0.00001 0.00026 0.00025 1.88104 A59 1.97844 -0.00008 -0.00006 -0.00058 -0.00064 1.97780 A60 1.84723 0.00005 -0.00002 -0.00002 -0.00004 1.84720 A61 1.90871 0.00002 0.00000 0.00037 0.00037 1.90908 A62 1.92681 0.00003 0.00002 0.00011 0.00013 1.92694 A63 1.93665 0.00001 0.00002 0.00015 0.00018 1.93683 A64 1.86033 -0.00003 0.00004 -0.00001 0.00003 1.86036 A65 1.87385 0.00004 0.00000 -0.00006 -0.00005 1.87380 A66 1.89615 0.00001 -0.00003 -0.00029 -0.00032 1.89584 A67 1.94223 -0.00012 0.00002 -0.00021 -0.00019 1.94204 A68 1.88580 -0.00001 0.00001 0.00024 0.00026 1.88606 A69 1.92264 0.00005 -0.00002 0.00016 0.00014 1.92277 A70 1.94097 0.00004 0.00001 0.00016 0.00017 1.94114 A71 1.90718 0.00000 -0.00003 0.00009 0.00006 1.90724 A72 1.91839 -0.00003 0.00005 -0.00001 0.00004 1.91843 A73 1.91172 0.00005 0.00000 -0.00002 -0.00001 1.91171 A74 1.88593 0.00002 -0.00001 0.00016 0.00016 1.88608 A75 1.92778 -0.00002 0.00000 -0.00003 -0.00003 1.92775 A76 1.91270 -0.00002 0.00000 -0.00020 -0.00021 1.91250 A77 1.89937 -0.00008 -0.00003 -0.00072 -0.00075 1.89863 A78 1.88030 0.00000 0.00000 0.00035 0.00036 1.88066 A79 1.91065 -0.00003 0.00006 -0.00062 -0.00056 1.91009 A80 1.94775 0.00010 -0.00007 0.00068 0.00061 1.94835 A81 1.93718 0.00004 0.00001 0.00014 0.00015 1.93733 A82 1.88753 -0.00002 0.00003 0.00016 0.00018 1.88771 A83 1.93379 0.00023 -0.00004 0.00102 0.00098 1.93477 A84 1.92729 -0.00022 0.00004 -0.00092 -0.00088 1.92641 A85 1.92628 0.00005 0.00000 0.00026 0.00026 1.92654 A86 1.89150 0.00000 -0.00001 -0.00019 -0.00021 1.89130 A87 1.89293 -0.00012 0.00003 -0.00008 -0.00004 1.89289 A88 1.89092 0.00006 -0.00002 -0.00011 -0.00013 1.89079 D1 3.02441 -0.00040 0.00054 0.00082 0.00136 3.02577 D2 -0.13069 0.00012 0.00020 0.00265 0.00284 -0.12786 D3 -3.12499 0.00015 0.00026 0.01206 0.01232 -3.11267 D4 0.00114 0.00075 -0.00013 0.01417 0.01403 0.01517 D5 -1.08799 0.00003 -0.00008 0.00381 0.00374 -1.08425 D6 1.00459 -0.00014 -0.00002 0.00286 0.00284 1.00743 D7 3.05269 -0.00001 -0.00009 0.00430 0.00421 3.05690 D8 -2.50882 -0.00025 0.00005 -0.00303 -0.00299 -2.51181 D9 1.70115 -0.00020 -0.00003 -0.00258 -0.00263 1.69853 D10 -0.48631 -0.00030 0.00007 -0.00458 -0.00452 -0.49083 D11 0.59679 -0.00011 0.00025 -0.00512 -0.00487 0.59192 D12 2.60599 -0.00003 0.00026 -0.00466 -0.00440 2.60159 D13 -1.58545 -0.00007 0.00034 -0.00496 -0.00462 -1.59007 D14 -1.42243 -0.00009 0.00018 -0.00522 -0.00504 -1.42747 D15 0.58677 -0.00002 0.00019 -0.00476 -0.00457 0.58220 D16 2.67852 -0.00005 0.00027 -0.00506 -0.00479 2.67373 D17 2.76928 -0.00008 0.00018 -0.00434 -0.00416 2.76511 D18 -1.50471 -0.00001 0.00019 -0.00388 -0.00369 -1.50840 D19 0.58704 -0.00005 0.00027 -0.00418 -0.00391 0.58313 D20 1.15608 -0.00015 0.00000 -0.00389 -0.00390 1.15218 D21 -0.94581 0.00001 -0.00010 -0.00359 -0.00369 -0.94950 D22 -3.02406 -0.00012 -0.00002 -0.00553 -0.00555 -3.02960 D23 -1.02141 -0.00014 0.00012 -0.00450 -0.00438 -1.02579 D24 -3.12330 0.00002 0.00002 -0.00420 -0.00418 -3.12748 D25 1.08164 -0.00011 0.00010 -0.00614 -0.00603 1.07561 D26 -3.03653 -0.00015 0.00011 -0.00407 -0.00397 -3.04050 D27 1.14476 0.00001 0.00001 -0.00377 -0.00376 1.14100 D28 -0.93349 -0.00012 0.00009 -0.00571 -0.00562 -0.93910 D29 -3.07003 -0.00005 0.00022 -0.00592 -0.00570 -3.07573 D30 -0.97415 -0.00004 0.00020 -0.00610 -0.00590 -0.98005 D31 1.11615 -0.00008 0.00021 -0.00666 -0.00646 1.10969 D32 1.05060 0.00002 0.00018 -0.00461 -0.00443 1.04618 D33 -3.13670 0.00003 0.00016 -0.00479 -0.00462 -3.14132 D34 -1.04640 -0.00001 0.00017 -0.00535 -0.00518 -1.05158 D35 -1.01981 -0.00002 0.00023 -0.00521 -0.00498 -1.02479 D36 1.07607 -0.00002 0.00021 -0.00539 -0.00518 1.07089 D37 -3.11682 -0.00006 0.00022 -0.00595 -0.00574 -3.12255 D38 -2.45270 0.00027 0.02744 0.01928 0.04673 -2.40597 D39 1.29727 0.00015 0.02276 -0.02426 -0.00150 1.29577 D40 -1.81650 0.00018 0.02248 -0.02424 -0.00176 -1.81826 D41 -3.10626 -0.00003 -0.00001 -0.00010 -0.00010 -3.10636 D42 0.00124 -0.00003 0.00009 0.00066 0.00075 0.00199 D43 0.00596 -0.00005 0.00028 -0.00008 0.00020 0.00617 D44 3.11346 -0.00005 0.00038 0.00068 0.00105 3.11452 D45 2.58775 0.00002 0.00013 -0.00030 -0.00017 2.58758 D46 0.47324 -0.00005 0.00023 -0.00091 -0.00068 0.47256 D47 -1.57544 -0.00001 0.00016 -0.00096 -0.00080 -1.57624 D48 -0.52455 0.00006 -0.00016 -0.00023 -0.00039 -0.52494 D49 -2.63906 -0.00001 -0.00006 -0.00084 -0.00090 -2.63996 D50 1.59544 0.00003 -0.00013 -0.00089 -0.00102 1.59442 D51 -3.09108 -0.00002 -0.00014 -0.00204 -0.00219 -3.09326 D52 0.08554 -0.00001 -0.00024 -0.00276 -0.00300 0.08255 D53 0.07911 0.00002 -0.00021 -0.00004 -0.00026 0.07885 D54 -3.02746 0.00003 -0.00031 -0.00075 -0.00107 -3.02853 D55 -1.24945 0.00006 0.00000 0.00279 0.00279 -1.24667 D56 2.91942 0.00004 0.00002 0.00301 0.00303 2.92245 D57 0.92151 0.00004 -0.00002 0.00286 0.00284 0.92435 D58 1.86490 0.00002 0.00007 0.00087 0.00093 1.86583 D59 -0.24941 -0.00001 0.00009 0.00109 0.00117 -0.24824 D60 -2.24732 -0.00001 0.00005 0.00093 0.00098 -2.24634 D61 2.47928 0.00001 0.00003 0.00057 0.00061 2.47988 D62 -1.76850 0.00002 0.00003 0.00068 0.00071 -1.76779 D63 0.37411 0.00000 0.00004 0.00055 0.00059 0.37469 D64 -0.63514 0.00005 -0.00003 0.00247 0.00244 -0.63270 D65 1.40027 0.00006 -0.00003 0.00258 0.00255 1.40281 D66 -2.74032 0.00004 -0.00002 0.00245 0.00242 -2.73790 D67 2.15141 0.00000 0.00038 -0.00209 -0.00171 2.14970 D68 0.14247 -0.00021 0.00045 -0.00340 -0.00294 0.13953 D69 -1.98700 -0.00001 0.00025 -0.00067 -0.00042 -1.98742 D70 -1.02390 0.00000 0.00048 -0.00136 -0.00088 -1.02478 D71 -3.03283 -0.00020 0.00055 -0.00267 -0.00212 -3.03495 D72 1.12088 0.00000 0.00034 0.00006 0.00040 1.12128 D73 2.76959 -0.00001 0.00002 0.00211 0.00212 2.77171 D74 0.75921 -0.00003 0.00002 0.00195 0.00197 0.76118 D75 -1.40995 0.00003 0.00001 0.00257 0.00258 -1.40737 D76 -1.37978 0.00002 -0.00014 0.00362 0.00348 -1.37630 D77 2.89302 0.00001 -0.00014 0.00346 0.00332 2.89634 D78 0.72386 0.00006 -0.00015 0.00408 0.00394 0.72780 D79 0.66989 0.00009 -0.00016 0.00459 0.00443 0.67432 D80 -1.34049 0.00008 -0.00016 0.00443 0.00427 -1.33622 D81 2.77354 0.00013 -0.00017 0.00505 0.00488 2.77842 D82 -3.09128 0.00000 -0.00022 0.00058 0.00036 -3.09092 D83 -1.07544 -0.00001 -0.00024 0.00049 0.00025 -1.07519 D84 1.05264 0.00003 -0.00026 0.00059 0.00033 1.05297 D85 -1.00015 0.00003 -0.00024 0.00113 0.00090 -0.99925 D86 1.01570 0.00002 -0.00025 0.00104 0.00079 1.01649 D87 -3.13941 0.00006 -0.00028 0.00114 0.00087 -3.13855 D88 1.03349 0.00002 -0.00023 0.00121 0.00099 1.03448 D89 3.04934 0.00002 -0.00024 0.00112 0.00088 3.05022 D90 -1.10577 0.00006 -0.00027 0.00122 0.00096 -1.10482 D91 1.12938 -0.00005 0.00015 -0.00288 -0.00273 1.12666 D92 -3.10930 -0.00008 0.00014 -0.00295 -0.00281 -3.11211 D93 -1.01255 -0.00005 0.00015 -0.00299 -0.00284 -1.01539 D94 -1.00830 0.00001 0.00013 -0.00257 -0.00244 -1.01074 D95 1.03621 -0.00002 0.00012 -0.00264 -0.00253 1.03368 D96 3.13295 0.00000 0.00013 -0.00269 -0.00256 3.13040 D97 -3.02590 0.00001 0.00013 -0.00260 -0.00247 -3.02837 D98 -0.98139 -0.00003 0.00011 -0.00267 -0.00256 -0.98395 D99 1.11535 0.00000 0.00012 -0.00271 -0.00259 1.11277 D100 1.39107 -0.00003 0.00008 0.00104 0.00112 1.39219 D101 -2.82321 0.00000 0.00003 0.00071 0.00074 -2.82247 D102 -0.76465 -0.00001 0.00011 0.00086 0.00097 -0.76368 D103 -0.77022 -0.00003 0.00008 0.00076 0.00083 -0.76939 D104 1.29868 0.00001 0.00003 0.00043 0.00046 1.29914 D105 -2.92595 -0.00001 0.00010 0.00058 0.00068 -2.92526 D106 -2.78518 -0.00004 0.00010 0.00069 0.00079 -2.78439 D107 -0.71628 -0.00001 0.00005 0.00036 0.00042 -0.71586 D108 1.34228 -0.00002 0.00013 0.00051 0.00064 1.34292 D109 -2.97847 0.00001 0.00008 -0.00111 -0.00102 -2.97949 D110 1.23792 0.00001 0.00009 -0.00135 -0.00127 1.23665 D111 -0.86450 0.00003 0.00006 -0.00109 -0.00103 -0.86553 D112 1.22850 0.00001 0.00008 -0.00100 -0.00092 1.22758 D113 -0.83830 0.00001 0.00008 -0.00125 -0.00117 -0.83947 D114 -2.94072 0.00003 0.00005 -0.00098 -0.00093 -2.94165 D115 -0.86184 -0.00003 0.00007 -0.00151 -0.00144 -0.86329 D116 -2.92865 -0.00004 0.00007 -0.00176 -0.00169 -2.93034 D117 1.25213 -0.00002 0.00005 -0.00150 -0.00145 1.25068 D118 0.92173 -0.00003 -0.00003 0.00072 0.00069 0.92241 D119 2.99440 -0.00002 -0.00009 0.00110 0.00102 2.99542 D120 -1.18199 0.00004 -0.00009 0.00186 0.00177 -1.18022 D121 3.02320 0.00000 -0.00007 0.00080 0.00073 3.02393 D122 -1.18731 0.00001 -0.00013 0.00119 0.00106 -1.18625 D123 0.91948 0.00007 -0.00013 0.00195 0.00181 0.92129 D124 -1.18415 0.00000 -0.00009 0.00086 0.00077 -1.18337 D125 0.88853 0.00001 -0.00014 0.00125 0.00111 0.88963 D126 2.99532 0.00007 -0.00015 0.00201 0.00186 2.99718 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.191615 0.001800 NO RMS Displacement 0.044634 0.001200 NO Predicted change in Energy=-3.595504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794836 -1.110830 -1.217538 2 8 0 -3.575771 1.071494 0.372001 3 8 0 -2.970969 -1.820833 -1.208748 4 8 0 -1.207826 -1.080776 -2.309291 5 6 0 -3.669429 -2.049355 0.022862 6 1 0 -4.083139 -3.054621 -0.092070 7 6 0 -4.810570 -1.061310 0.283538 8 1 0 -5.273112 -0.784910 -0.673868 9 1 0 -5.573933 -1.599938 0.860760 10 6 0 -4.463577 0.207879 1.072293 11 1 0 -3.988866 -0.100757 2.019234 12 8 0 -1.439819 -0.555629 -0.132145 13 1 0 0.034493 0.387776 -0.145924 14 1 0 -2.738568 0.580003 0.232836 15 7 0 0.912325 0.933588 -0.128779 16 7 0 3.216399 0.928336 -0.318998 17 6 0 2.046528 0.301040 -0.363383 18 6 0 1.978468 -1.173694 -0.642343 19 1 0 2.441885 -1.378217 -1.615029 20 1 0 0.924036 -1.440240 -0.738050 21 6 0 2.648764 -2.019431 0.457492 22 1 0 2.236372 -3.031390 0.387799 23 1 0 2.357639 -1.629423 1.441223 24 6 0 4.173185 -2.104399 0.347531 25 1 0 4.547259 -2.765076 1.137701 26 1 0 4.429189 -2.584243 -0.607386 27 6 0 4.906522 -0.763604 0.431638 28 1 0 4.767887 -0.306216 1.419916 29 1 0 5.981309 -0.941113 0.311644 30 6 0 4.476974 0.241852 -0.638089 31 1 0 5.226065 1.028504 -0.743617 32 1 0 4.390242 -0.240705 -1.617266 33 6 0 3.318765 2.337472 0.089424 34 1 0 4.231317 2.439786 0.681907 35 1 0 3.426049 2.955509 -0.809396 36 6 0 2.110939 2.763349 0.909242 37 1 0 2.136808 3.845859 1.053960 38 1 0 2.142966 2.287942 1.895565 39 6 0 0.836840 2.354147 0.187578 40 1 0 -0.046173 2.510051 0.810269 41 1 0 0.707952 2.927598 -0.737636 42 6 0 -5.713060 1.015734 1.391701 43 1 0 -6.415244 0.426968 1.992178 44 1 0 -5.450205 1.918456 1.954379 45 1 0 -6.218040 1.320593 0.466277 46 1 0 -2.955760 -2.060200 0.852242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.234331 0.000000 3 O 1.373852 3.351135 0.000000 4 O 1.239923 4.174776 2.206253 0.000000 5 C 2.435882 3.141714 1.434201 3.526553 0.000000 6 H 3.206452 4.183014 2.001531 4.132742 1.093126 7 C 3.369025 2.466050 2.487554 4.438795 1.531793 8 H 3.535562 2.724159 2.580522 4.391889 2.157789 9 H 4.340521 3.371659 3.332728 5.420483 2.128658 10 C 3.755595 1.422828 3.398043 4.867818 2.612868 11 H 4.038652 2.063540 3.796662 5.237438 2.807949 12 O 1.269789 2.732029 2.259255 2.251570 2.688197 13 H 2.596270 3.710758 3.878189 2.894850 4.437019 14 H 2.419324 0.980734 2.810015 3.400553 2.797162 15 N 3.562830 4.518053 4.881919 3.647922 5.469316 16 N 5.484346 6.828730 6.828844 5.250864 7.509870 17 C 4.180794 5.722292 5.512917 4.035690 6.192391 18 C 3.817411 6.076128 5.023597 3.597196 5.753957 19 H 4.263719 6.794229 5.446096 3.727045 6.362490 20 H 2.780411 5.271554 3.941759 2.672611 4.695735 21 C 4.834963 6.950249 5.864912 4.838332 6.333196 22 H 4.745135 7.114416 5.579499 4.789749 5.998005 23 H 4.957923 6.606326 5.954246 5.203836 6.205936 24 C 6.249312 8.374557 7.317195 6.087840 7.849525 25 H 6.964615 9.016051 7.932286 6.916620 8.322805 26 H 6.425085 8.854546 7.463696 6.077239 8.140696 27 C 6.910032 8.678734 8.115630 6.708095 8.681428 28 H 7.118490 8.521317 8.312270 7.086330 8.728035 29 H 7.926893 9.766883 9.122980 7.653265 9.718454 30 C 6.442136 8.158142 7.749334 6.071179 8.488249 31 H 7.354890 8.872360 8.690595 6.949486 9.444074 32 H 6.258761 8.314831 7.539968 5.702893 8.421373 33 C 6.304590 7.015495 7.650980 6.158594 8.251275 34 H 7.247709 7.932143 8.579066 7.136239 9.110901 35 H 6.630184 7.346475 7.993420 6.325669 8.722794 36 C 5.898096 5.957321 7.164244 6.012525 7.573668 37 H 6.722075 6.387153 7.957426 6.838843 8.338411 38 H 6.062124 6.041932 7.257487 6.344831 7.490200 39 C 4.572323 4.598951 5.820618 4.713142 6.302731 40 H 4.503399 3.836612 5.602447 4.896440 5.876749 41 H 4.775265 4.798615 6.025280 4.712470 6.671573 42 C 5.165547 2.368734 4.725199 6.195952 3.930002 43 H 5.832260 3.332115 5.211676 6.920486 4.189258 44 H 5.709584 2.595143 5.489468 6.721016 4.758723 45 H 5.320882 2.655659 4.818479 6.210684 4.248363 46 H 2.555981 3.228397 2.074900 3.742972 1.094218 6 7 8 9 10 6 H 0.000000 7 C 2.154885 0.000000 8 H 2.627949 1.098622 0.000000 9 H 2.290514 1.098193 1.763476 0.000000 10 C 3.484879 1.534072 2.165654 2.132097 0.000000 11 H 3.632053 2.147207 3.061071 2.470232 1.103315 12 O 3.637816 3.433725 3.878165 4.378052 3.343161 13 H 5.367298 5.075325 5.461189 6.034804 4.663588 14 H 3.888949 2.643799 3.018115 3.631216 1.954181 15 N 6.392325 6.074631 6.442824 7.033454 5.556038 16 N 8.318575 8.291802 8.667926 9.222469 7.838162 17 C 6.993346 7.020990 7.406269 7.948815 6.667182 18 C 6.370539 6.852804 7.262063 7.712313 6.807986 19 H 6.906929 7.503539 7.794804 8.392379 7.577784 20 H 5.300501 5.837203 6.232031 6.693676 5.917771 21 C 6.833166 7.522628 8.096922 8.243261 7.478255 22 H 6.337746 7.317888 7.909877 7.954471 7.473334 23 H 6.772429 7.283283 7.963365 7.952839 7.073951 24 C 8.322443 9.044335 9.592541 9.773648 8.970261 25 H 8.722382 9.549942 10.180498 10.191800 9.488831 26 H 8.540874 9.406711 9.867961 10.158088 9.470932 27 C 9.291772 9.722779 10.239509 10.522525 9.442086 28 H 9.390446 9.675141 10.268142 10.437414 9.252301 29 H 10.291890 10.792585 11.298567 11.587027 10.535389 30 C 9.189146 9.423699 9.804065 10.327607 9.102748 31 H 10.186152 10.303224 10.654861 11.230436 9.892428 32 H 9.057733 9.430874 9.724534 10.357264 9.264182 33 C 9.159464 8.813370 9.173453 9.755933 8.128103 34 H 9.995885 9.704230 10.127732 10.606332 8.985266 35 H 9.644901 9.228826 9.470190 10.224539 8.563670 36 C 8.556752 7.932642 8.343895 8.837301 7.055585 37 H 9.360435 8.540487 8.907094 9.441904 7.536599 38 H 8.441448 7.884654 8.428678 8.702698 6.975016 39 C 7.317046 6.600591 6.922953 7.562141 5.786503 40 H 6.933750 5.977587 6.354551 6.888446 4.988198 41 H 7.691440 6.885366 7.039880 7.906676 6.116979 42 C 4.628824 2.521234 2.775329 2.672638 1.521794 43 H 4.680199 2.776580 3.143392 2.469060 2.168684 44 H 5.548722 3.475607 3.774551 3.686516 2.162772 45 H 4.900210 2.772693 2.574095 3.016619 2.164146 46 H 1.775270 2.182093 3.053768 2.658335 2.732420 11 12 13 14 15 11 H 0.000000 12 O 3.366449 0.000000 13 H 4.594997 1.750371 0.000000 14 H 2.284272 1.763411 2.805401 0.000000 15 N 5.450276 2.783947 1.033825 3.685757 0.000000 16 N 7.644751 4.890546 3.232133 5.990616 2.311919 17 C 6.501099 3.597495 2.025610 4.830159 1.319686 18 C 6.621501 3.510982 2.542373 5.108015 2.416826 19 H 7.496288 4.235944 3.327542 5.838349 3.145304 20 H 5.790806 2.595663 2.117438 4.294027 2.450798 21 C 7.083678 4.382568 3.604605 5.985890 3.475523 22 H 7.071335 4.462524 4.101686 6.149488 4.212007 23 H 6.553553 4.248436 3.461956 5.684460 3.335096 24 C 8.569029 5.842482 4.856254 7.415625 4.482125 25 H 8.985607 6.506863 5.652719 8.067937 5.338243 26 H 9.161358 6.227871 5.325335 7.880048 4.997252 27 C 9.060230 6.374727 5.039437 7.764805 4.375859 28 H 8.779642 6.403649 5.033736 7.651235 4.336004 29 H 10.150195 7.444373 6.110641 8.851906 5.422460 30 C 8.879707 5.991694 4.472042 7.275775 3.666690 31 H 9.686255 6.878764 5.264997 8.036790 4.358370 32 H 9.135271 6.024481 4.640300 7.410557 3.961119 33 C 7.941700 5.573442 3.826636 6.308767 2.794541 34 H 8.707136 6.465058 4.744405 7.227707 3.733839 35 H 8.504286 6.038496 4.305357 6.688182 3.297001 36 C 6.829554 4.970713 3.326913 5.361179 2.421196 37 H 7.350606 5.794153 4.221113 5.925314 3.373360 38 H 6.581834 5.003384 3.496279 5.432411 2.728868 39 C 5.715677 3.708395 2.149790 3.991638 1.457315 40 H 4.880855 3.496969 2.329134 3.362663 2.070209 41 H 6.231482 4.136715 2.693393 4.281532 2.094887 42 C 2.147834 4.801236 5.982724 3.221868 6.798112 43 H 2.483250 5.498463 6.795007 4.078805 7.645154 44 H 2.493379 5.153433 6.069281 3.479676 6.766927 45 H 3.066126 5.168144 6.351308 3.565066 7.165610 46 H 2.503717 2.351771 3.991307 2.720571 4.988712 16 17 18 19 20 16 N 0.000000 17 C 1.328183 0.000000 18 C 2.460804 1.502429 0.000000 19 H 2.756766 2.131392 1.096678 0.000000 20 H 3.322753 2.105332 1.091803 1.754083 0.000000 21 C 3.100723 2.533991 1.540846 2.179288 2.177033 22 H 4.139982 3.421316 2.139799 2.605098 2.349791 23 H 3.221487 2.660842 2.166266 3.067715 2.615385 24 C 3.249182 3.288496 2.581248 2.715949 3.489493 25 H 4.187416 4.231782 3.507098 3.732760 4.289683 26 H 3.727229 3.749862 2.827879 2.533617 3.689432 27 C 2.506518 3.153584 3.145649 3.262059 4.205497 28 H 2.637244 3.309790 3.575792 3.971191 4.551705 29 H 3.396656 4.181041 4.121519 4.053474 5.189123 30 C 1.470418 2.446638 2.871641 2.778601 3.932277 31 H 2.056476 3.283785 3.925152 3.781974 4.960059 32 H 2.104772 2.712694 2.763620 2.256110 3.771802 33 C 1.470697 2.443497 3.828860 4.180960 4.548687 34 H 2.077582 3.231125 4.459395 4.801576 5.292352 35 H 2.096156 3.024601 4.378780 4.516504 5.058436 36 C 2.469390 2.772488 4.233826 4.861486 4.668241 37 H 3.400364 3.818737 5.300796 5.874313 5.711827 38 H 2.811596 3.009970 4.295458 5.084716 4.724517 39 C 2.819903 2.445843 3.799703 4.444783 3.906631 40 H 3.797557 3.261377 4.447385 5.214511 4.352401 41 H 3.234905 2.971642 4.294635 4.724022 4.373180 42 C 9.092269 7.987634 8.251699 9.015240 7.390445 43 H 9.917734 8.784424 8.941880 9.732387 8.050194 44 H 9.014356 8.011808 8.455149 9.267892 7.691616 45 H 9.475187 8.368447 8.639055 9.306434 7.751249 46 H 6.956917 5.663575 5.231279 5.973868 4.238654 21 22 23 24 25 21 C 0.000000 22 H 1.094981 0.000000 23 H 1.097537 1.757816 0.000000 24 C 1.530742 2.147599 2.172089 0.000000 25 H 2.150105 2.444069 2.485210 1.095807 0.000000 26 H 2.150090 2.449241 3.065909 1.098933 1.758400 27 C 2.583648 3.503494 2.875014 1.530551 2.152552 28 H 2.889991 3.860104 2.749659 2.176498 2.484816 29 H 3.505695 4.289477 3.857551 2.150310 2.462866 30 C 3.107419 4.097177 3.509528 2.562933 3.492847 31 H 4.168339 5.167312 4.479505 3.480552 4.288517 32 H 3.240560 4.055535 3.926113 2.716780 3.739912 33 C 4.423458 5.485005 4.299695 4.530659 5.352016 34 H 4.737030 5.830958 4.543752 4.556841 5.234324 35 H 5.192226 6.220254 5.218082 5.243983 6.146005 36 C 4.834080 5.819505 4.431739 5.316329 6.045770 37 H 5.917729 6.910155 5.493401 6.328621 7.037169 38 H 4.569174 5.529681 3.949463 5.080438 5.646943 39 C 4.741741 5.568014 4.444466 5.570943 6.393464 40 H 5.282362 6.008000 4.828215 6.269789 7.002413 41 H 5.446851 6.253976 5.313693 6.205354 7.117844 42 C 8.944556 8.976664 8.493261 10.419374 10.937695 43 H 9.512958 9.454350 9.027501 11.010336 11.449705 44 H 9.129126 9.275700 8.591461 10.553434 11.070308 45 H 9.475023 9.509101 9.121151 10.941766 11.534088 46 H 5.618557 5.302561 5.363271 7.146925 7.541461 26 27 28 29 30 26 H 0.000000 27 C 2.149917 0.000000 28 H 3.068237 1.097779 0.000000 29 H 2.439994 1.095936 1.761747 0.000000 30 C 2.826666 1.529630 2.149510 2.136451 0.000000 31 H 3.702095 2.166791 2.583076 2.358678 1.091373 32 H 2.552164 2.176689 3.061271 2.596682 1.095067 33 C 5.093315 3.500680 3.295338 4.229378 2.502468 34 H 5.190597 3.283328 2.893629 3.824924 2.575587 35 H 5.633466 4.190915 4.172434 4.792676 2.915085 36 C 6.022556 4.525792 4.091747 5.390726 3.788179 37 H 7.025760 5.413479 4.929121 6.184361 4.618255 38 H 5.935466 4.369469 3.721036 5.260083 4.006679 39 C 6.158297 5.132470 4.904010 6.110620 4.288833 40 H 6.927513 5.948896 5.610544 6.963454 5.263205 41 H 6.651688 5.711406 5.621001 6.623911 4.629111 42 C 10.946295 10.810332 10.564023 11.906050 10.419008 43 H 11.551054 11.490654 11.221740 12.584528 11.206827 44 H 11.155239 10.806201 10.471114 11.897698 10.396191 45 H 11.391399 11.318170 11.146593 12.408197 10.805861 46 H 7.546032 7.979570 7.940619 9.023070 7.922503 31 32 33 34 35 31 H 0.000000 32 H 1.752927 0.000000 33 C 2.458689 3.272285 0.000000 34 H 2.239053 3.535037 1.092820 0.000000 35 H 2.637751 3.434837 1.096064 1.771556 0.000000 36 C 3.930095 4.539032 1.520630 2.156937 2.172592 37 H 4.551076 5.377121 2.145364 2.549988 2.434536 38 H 4.249349 4.876914 2.155714 2.420172 3.067370 39 C 4.678648 4.755773 2.483921 3.431351 2.838943 40 H 5.692630 5.756853 3.445607 4.279992 3.857210 41 H 4.901014 4.936715 2.801539 3.829773 2.719188 42 C 11.145591 10.616460 9.220454 10.070867 9.598482 43 H 11.973575 11.411941 10.100565 10.914096 10.540084 44 H 11.047803 10.688921 8.974880 9.778693 9.354241 45 H 11.511590 10.923116 9.598266 10.511335 9.864520 46 H 8.889832 7.960702 7.700069 8.481330 8.285280 36 37 38 39 40 36 C 0.000000 37 H 1.092447 0.000000 38 H 1.095386 1.770719 0.000000 39 C 1.520386 2.160033 2.151178 0.000000 40 H 2.174187 2.570831 2.453473 1.091679 0.000000 41 H 2.169690 2.468734 3.066296 1.096120 1.771739 42 C 8.031306 8.351293 7.974304 6.792823 5.889368 43 H 8.906583 9.257789 8.758739 7.717728 6.804499 44 H 7.679653 7.879620 7.602383 6.545102 5.555407 45 H 8.464612 8.747904 8.537274 7.135632 6.294846 46 H 6.995807 7.801056 6.781730 5.857649 5.417993 41 42 43 44 45 41 H 0.000000 42 C 7.029843 0.000000 43 H 8.027761 1.095573 0.000000 44 H 6.796191 1.095721 1.776869 0.000000 45 H 7.211189 1.097430 1.779277 1.778048 0.000000 46 H 6.389728 4.165944 4.410611 4.823553 4.713938 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808565 -1.222991 0.947230 2 8 0 3.504233 1.389161 0.074148 3 8 0 3.024887 -1.845858 0.805571 4 8 0 1.186897 -1.513738 1.979898 5 6 0 3.774042 -1.703418 -0.409093 6 1 0 4.243535 -2.681231 -0.544678 7 6 0 4.861431 -0.626346 -0.346739 8 1 0 5.276331 -0.592183 0.669952 9 1 0 5.673452 -0.953393 -1.009830 10 6 0 4.463771 0.788189 -0.787570 11 1 0 4.038337 0.719607 -1.803251 12 8 0 1.455043 -0.417218 0.031743 13 1 0 -0.072939 0.414232 0.226073 14 1 0 2.694088 0.837501 0.039843 15 7 0 -0.980977 0.900725 0.313158 16 7 0 -3.285409 0.730870 0.388741 17 6 0 -2.081964 0.173157 0.319859 18 6 0 -1.934291 -1.317377 0.202413 19 1 0 -2.414840 -1.796124 1.064141 20 1 0 -0.869278 -1.547195 0.272890 21 6 0 -2.517836 -1.871998 -1.111389 22 1 0 -2.047839 -2.844277 -1.292387 23 1 0 -2.219969 -1.220290 -1.942737 24 6 0 -4.037105 -2.058596 -1.098207 25 1 0 -4.345915 -2.502814 -2.051150 26 1 0 -4.293636 -2.787374 -0.316716 27 6 0 -4.846594 -0.781829 -0.859087 28 1 0 -4.704769 -0.071603 -1.684062 29 1 0 -5.912021 -1.037903 -0.839928 30 6 0 -4.511887 -0.077370 0.456769 31 1 0 -5.309778 0.614695 0.731563 32 1 0 -4.427067 -0.798235 1.276727 33 6 0 -3.459317 2.191015 0.362560 34 1 0 -4.357356 2.401991 -0.223333 35 1 0 -3.631605 2.541413 1.386715 36 6 0 -2.254140 2.879046 -0.259113 37 1 0 -2.340385 3.958364 -0.113939 38 1 0 -2.226663 2.682337 -1.336341 39 6 0 -0.981013 2.356173 0.386894 40 1 0 -0.089876 2.715751 -0.131122 41 1 0 -0.915821 2.668329 1.435602 42 6 0 5.671908 1.712803 -0.824373 43 1 0 6.426628 1.340649 -1.525928 44 1 0 5.373105 2.718552 -1.140267 45 1 0 6.128443 1.784977 0.170976 46 1 0 3.088642 -1.528464 -1.243917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5738464 0.1485259 0.1291752 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1676.1422380813 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1676.1054642507 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01753 SCF Done: E(RwB97XD) = -959.373255827 A.U. after 12 cycles Convg = 0.2731D-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 6 -0.000316039 0.000933333 -0.001418374 2 8 0.000319180 -0.000441932 0.000104805 3 8 0.000246511 -0.000025546 0.000582943 4 8 -0.000155481 -0.000424630 0.000719421 5 6 0.000036230 0.000193224 0.000068362 6 1 -0.000018563 0.000150530 -0.000017130 7 6 0.000138537 0.000259678 -0.000223368 8 1 0.000087960 -0.000148192 0.000322804 9 1 0.000108849 0.000007247 -0.000111248 10 6 -0.000011803 -0.000071603 -0.000079389 11 1 -0.000076161 0.000211220 -0.000345008 12 8 0.000387799 0.000441783 0.001314306 13 1 -0.000851979 -0.002171804 -0.001673549 14 1 -0.000174572 0.000111681 -0.000010491 15 7 0.000319412 0.001295341 0.000510691 16 7 0.000399209 0.000132452 -0.000186226 17 6 -0.000651356 0.000272794 0.000148906 18 6 -0.000005975 -0.000238633 -0.000111465 19 1 -0.000048268 -0.000000095 0.000210401 20 1 0.000332310 0.000099436 0.000086849 21 6 -0.000030409 0.000025616 -0.000037805 22 1 0.000062031 0.000083810 0.000021501 23 1 0.000013404 -0.000001018 -0.000035148 24 6 -0.000015696 0.000014818 -0.000034034 25 1 0.000062526 0.000002875 0.000013771 26 1 -0.000002966 0.000017504 0.000035546 27 6 0.000031528 -0.000008753 -0.000029228 28 1 -0.000008529 -0.000010055 -0.000055194 29 1 -0.000014910 -0.000032624 0.000016909 30 6 -0.000039955 -0.000037766 0.000190307 31 1 -0.000000191 -0.000053877 -0.000039591 32 1 -0.000013724 0.000009789 0.000032485 33 6 -0.000054404 -0.000139316 0.000030465 34 1 -0.000014532 0.000034734 -0.000065192 35 1 -0.000036807 0.000004898 0.000088942 36 6 -0.000018481 0.000125739 -0.000045332 37 1 -0.000012672 -0.000062297 -0.000008716 38 1 0.000052670 0.000020827 -0.000098846 39 6 0.000093257 -0.000128576 0.000127120 40 1 0.000043016 -0.000022353 -0.000112812 41 1 -0.000010793 -0.000085704 0.000124338 42 6 -0.000276040 0.000131722 0.000130647 43 1 0.000190189 0.000233103 -0.000227729 44 1 -0.000099459 -0.000510995 -0.000310673 45 1 0.000231559 -0.000207194 0.000488631 46 1 -0.000196410 0.000008810 -0.000093606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171804 RMS 0.000376521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001048438 RMS 0.000169329 Search for a local minimum. Step number 12 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.84D-05 DEPred=-3.60D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 6.11D-02 DXNew= 2.5213D-01 1.8336D-01 Trust test= 1.07D+00 RLast= 6.11D-02 DXMaxT set to 1.83D-01 Eigenvalues --- 0.00231 0.00381 0.00436 0.00526 0.00565 Eigenvalues --- 0.00613 0.00664 0.00775 0.00916 0.00979 Eigenvalues --- 0.01220 0.01406 0.01573 0.01726 0.01798 Eigenvalues --- 0.01935 0.02652 0.02796 0.02999 0.03257 Eigenvalues --- 0.03505 0.03679 0.03848 0.04388 0.04432 Eigenvalues --- 0.04488 0.04627 0.04673 0.04732 0.04763 Eigenvalues --- 0.04772 0.04990 0.05234 0.05290 0.05370 Eigenvalues --- 0.05659 0.05713 0.05723 0.05820 0.05930 Eigenvalues --- 0.05961 0.06123 0.06465 0.07201 0.07232 Eigenvalues --- 0.07709 0.07854 0.08057 0.08517 0.08587 Eigenvalues --- 0.08713 0.08743 0.09034 0.09081 0.09320 Eigenvalues --- 0.09465 0.09578 0.09793 0.10000 0.10713 Eigenvalues --- 0.11851 0.12062 0.12471 0.12636 0.12650 Eigenvalues --- 0.13754 0.14217 0.15993 0.16001 0.16051 Eigenvalues --- 0.16193 0.16925 0.17090 0.19004 0.19518 Eigenvalues --- 0.19637 0.20243 0.21120 0.21981 0.22445 Eigenvalues --- 0.22595 0.23529 0.24839 0.25218 0.27215 Eigenvalues --- 0.27391 0.28795 0.28941 0.29059 0.29135 Eigenvalues --- 0.29215 0.29541 0.30219 0.30369 0.31564 Eigenvalues --- 0.33154 0.33661 0.33801 0.33889 0.33930 Eigenvalues --- 0.33937 0.33963 0.33989 0.34057 0.34117 Eigenvalues --- 0.34131 0.34137 0.34145 0.34165 0.34214 Eigenvalues --- 0.34237 0.34249 0.34271 0.34414 0.34477 Eigenvalues --- 0.34507 0.34530 0.34556 0.34620 0.34643 Eigenvalues --- 0.34844 0.36653 0.40017 0.41506 0.46899 Eigenvalues --- 0.50236 0.52026 0.54807 0.59395 0.75707 Eigenvalues --- 0.76714 1.030891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.45506688D-05. DIIS coeffs: 1.22135 -0.58490 0.36355 Iteration 1 RMS(Cart)= 0.06887875 RMS(Int)= 0.00120747 Iteration 2 RMS(Cart)= 0.00189358 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59620 -0.00036 0.00002 -0.00095 -0.00092 2.59528 R2 2.34311 -0.00071 -0.00023 -0.00048 -0.00071 2.34240 R3 2.39955 0.00020 0.00003 0.00023 0.00026 2.39981 R4 2.68876 -0.00017 -0.00026 0.00013 -0.00012 2.68863 R5 1.85332 -0.00032 -0.00036 0.00007 -0.00028 1.85304 R6 2.71025 -0.00039 -0.00014 -0.00069 -0.00083 2.70941 R7 2.06571 -0.00013 -0.00006 -0.00023 -0.00029 2.06542 R8 2.89467 -0.00052 -0.00016 -0.00120 -0.00136 2.89331 R9 2.06777 -0.00021 -0.00007 -0.00033 -0.00041 2.06737 R10 2.07609 -0.00035 -0.00027 -0.00038 -0.00065 2.07544 R11 2.07528 -0.00014 -0.00012 -0.00014 -0.00026 2.07502 R12 2.89898 -0.00050 -0.00050 -0.00053 -0.00103 2.89794 R13 2.08496 -0.00039 -0.00026 -0.00054 -0.00080 2.08416 R14 2.87577 -0.00021 -0.00014 -0.00036 -0.00049 2.87528 R15 3.30772 -0.00084 -0.00433 -0.01564 -0.01998 3.28775 R16 3.33236 -0.00012 -0.00087 -0.00150 -0.00236 3.33000 R17 1.95365 0.00105 0.00053 0.00243 0.00296 1.95660 R18 2.49385 -0.00008 -0.00039 -0.00003 -0.00042 2.49342 R19 2.75393 -0.00014 -0.00015 -0.00021 -0.00036 2.75356 R20 2.50990 0.00034 0.00014 0.00031 0.00045 2.51035 R21 2.77869 0.00001 0.00002 0.00003 0.00006 2.77875 R22 2.77922 -0.00010 -0.00003 0.00005 0.00002 2.77924 R23 2.83918 0.00010 0.00009 0.00061 0.00070 2.83988 R24 2.07242 -0.00020 -0.00011 -0.00022 -0.00033 2.07209 R25 2.06321 -0.00035 -0.00002 -0.00019 -0.00021 2.06300 R26 2.91178 -0.00005 -0.00001 -0.00019 -0.00020 2.91158 R27 2.06922 -0.00010 -0.00009 -0.00014 -0.00023 2.06899 R28 2.07404 -0.00004 -0.00008 -0.00005 -0.00013 2.07392 R29 2.89268 -0.00003 -0.00004 -0.00015 -0.00019 2.89249 R30 2.07078 0.00003 0.00000 0.00005 0.00005 2.07083 R31 2.07668 -0.00003 -0.00006 -0.00001 -0.00007 2.07661 R32 2.89232 -0.00014 -0.00007 -0.00035 -0.00042 2.89190 R33 2.07450 -0.00006 -0.00002 -0.00008 -0.00010 2.07440 R34 2.07102 -0.00001 0.00000 -0.00003 -0.00003 2.07099 R35 2.89058 -0.00006 -0.00007 -0.00006 -0.00013 2.89045 R36 2.06240 -0.00004 -0.00003 -0.00004 -0.00007 2.06232 R37 2.06938 -0.00004 0.00000 -0.00009 -0.00010 2.06928 R38 2.06513 -0.00003 -0.00002 -0.00007 -0.00008 2.06505 R39 2.07126 -0.00009 -0.00004 -0.00002 -0.00006 2.07120 R40 2.87357 -0.00008 0.00000 -0.00011 -0.00011 2.87346 R41 2.06443 -0.00007 -0.00005 -0.00007 -0.00012 2.06431 R42 2.06998 -0.00008 -0.00007 -0.00014 -0.00020 2.06978 R43 2.87311 -0.00005 -0.00003 0.00005 0.00002 2.87313 R44 2.06297 -0.00010 -0.00008 -0.00008 -0.00016 2.06281 R45 2.07137 -0.00016 -0.00010 -0.00018 -0.00028 2.07108 R46 2.07033 -0.00037 -0.00019 -0.00051 -0.00070 2.06963 R47 2.07061 -0.00060 -0.00040 -0.00079 -0.00119 2.06943 R48 2.07384 -0.00058 -0.00030 -0.00081 -0.00111 2.07273 A1 2.00805 0.00001 0.00011 -0.00009 0.00002 2.00807 A2 2.04862 -0.00014 0.00048 -0.00148 -0.00101 2.04761 A3 2.22645 0.00014 -0.00058 0.00160 0.00102 2.22746 A4 1.87372 0.00008 -0.00054 0.00133 0.00079 1.87451 A5 2.09989 0.00027 0.00072 0.00006 0.00078 2.10067 A6 1.81373 0.00002 -0.00013 -0.00033 -0.00046 1.81328 A7 1.98905 -0.00004 0.00051 -0.00077 -0.00026 1.98879 A8 1.91224 0.00008 -0.00030 0.00159 0.00130 1.91354 A9 1.90618 -0.00008 -0.00034 -0.00002 -0.00036 1.90582 A10 1.89380 0.00004 -0.00015 0.00012 -0.00003 1.89377 A11 1.94259 -0.00002 0.00034 -0.00055 -0.00021 1.94238 A12 1.90459 0.00009 0.00031 -0.00005 0.00026 1.90485 A13 1.86598 -0.00007 -0.00011 -0.00044 -0.00055 1.86543 A14 2.04052 -0.00013 -0.00001 -0.00064 -0.00066 2.03987 A15 1.86376 -0.00004 -0.00001 0.00001 0.00000 1.86376 A16 1.91256 0.00004 -0.00012 0.00086 0.00074 1.91331 A17 1.86791 0.00010 -0.00008 0.00028 0.00021 1.86811 A18 1.97169 -0.00005 -0.00024 0.00091 0.00067 1.97236 A19 1.90048 -0.00012 0.00001 -0.00120 -0.00119 1.89929 A20 1.86859 0.00028 -0.00021 0.00168 0.00148 1.87006 A21 1.88302 0.00012 -0.00013 0.00033 0.00020 1.88321 A22 1.94056 -0.00021 0.00014 -0.00030 -0.00017 1.94040 A23 1.89824 -0.00003 0.00046 -0.00156 -0.00110 1.89714 A24 2.05378 -0.00061 -0.00005 -0.00526 -0.00530 2.04848 A25 3.11391 -0.00070 -0.00273 -0.00501 -0.00773 3.10618 A26 2.06435 0.00034 -0.00072 0.00009 -0.00064 2.06372 A27 2.06492 -0.00021 0.00073 0.00006 0.00078 2.06570 A28 2.15356 -0.00013 -0.00001 -0.00025 -0.00027 2.15329 A29 2.12628 0.00007 0.00019 0.00016 0.00036 2.12664 A30 2.12130 -0.00009 -0.00028 -0.00056 -0.00084 2.12045 A31 2.03523 0.00002 0.00007 0.00041 0.00049 2.03572 A32 2.12314 0.00008 0.00025 0.00041 0.00066 2.12380 A33 2.05393 0.00019 -0.00057 0.00005 -0.00053 2.05340 A34 2.10563 -0.00027 0.00032 -0.00042 -0.00009 2.10553 A35 1.90561 0.00003 0.00029 0.00031 0.00060 1.90621 A36 1.87513 -0.00010 -0.00037 -0.00039 -0.00076 1.87437 A37 1.96766 0.00013 0.00009 0.00051 0.00059 1.96825 A38 1.85962 0.00005 0.00038 0.00143 0.00181 1.86143 A39 1.92506 -0.00011 0.00020 -0.00050 -0.00030 1.92476 A40 1.92698 -0.00001 -0.00057 -0.00129 -0.00186 1.92511 A41 1.87339 0.00001 0.00008 -0.00003 0.00005 1.87344 A42 1.90640 -0.00002 -0.00007 -0.00015 -0.00022 1.90618 A43 1.99590 0.00003 0.00004 0.00015 0.00018 1.99608 A44 1.86038 0.00001 0.00003 0.00016 0.00019 1.86057 A45 1.89568 -0.00006 0.00003 -0.00039 -0.00036 1.89532 A46 1.92652 0.00003 -0.00010 0.00026 0.00016 1.92668 A47 1.89824 0.00004 -0.00007 0.00017 0.00010 1.89834 A48 1.89510 -0.00001 0.00008 -0.00002 0.00005 1.89516 A49 2.00930 0.00002 -0.00001 -0.00035 -0.00036 2.00894 A50 1.85855 0.00000 0.00000 0.00019 0.00019 1.85874 A51 1.90179 -0.00003 0.00000 0.00025 0.00025 1.90204 A52 1.89509 -0.00001 0.00001 -0.00020 -0.00019 1.89490 A53 1.93259 0.00002 0.00008 -0.00028 -0.00019 1.93240 A54 1.89862 -0.00003 -0.00008 -0.00021 -0.00029 1.89832 A55 1.98542 -0.00003 -0.00010 -0.00039 -0.00049 1.98494 A56 1.86492 0.00000 0.00001 -0.00003 -0.00002 1.86490 A57 1.89678 0.00000 0.00002 0.00030 0.00033 1.89711 A58 1.88104 0.00005 0.00007 0.00064 0.00071 1.88176 A59 1.97780 0.00012 -0.00003 0.00075 0.00072 1.97852 A60 1.84720 -0.00001 0.00003 0.00014 0.00017 1.84737 A61 1.90908 -0.00005 0.00008 -0.00075 -0.00067 1.90842 A62 1.92694 -0.00005 -0.00001 0.00008 0.00007 1.92701 A63 1.93683 -0.00002 0.00000 -0.00012 -0.00013 1.93670 A64 1.86036 0.00001 -0.00006 -0.00015 -0.00021 1.86015 A65 1.87380 0.00002 -0.00002 0.00023 0.00021 1.87401 A66 1.89584 0.00003 -0.00002 0.00007 0.00004 1.89588 A67 1.94204 0.00000 -0.00008 -0.00016 -0.00025 1.94180 A68 1.88606 -0.00001 0.00004 0.00000 0.00003 1.88609 A69 1.92277 -0.00001 0.00007 0.00017 0.00024 1.92301 A70 1.94114 -0.00003 0.00002 -0.00029 -0.00026 1.94088 A71 1.90724 0.00000 0.00007 0.00040 0.00047 1.90771 A72 1.91843 -0.00004 -0.00007 -0.00057 -0.00064 1.91779 A73 1.91171 0.00002 -0.00001 -0.00024 -0.00025 1.91146 A74 1.88608 0.00000 0.00005 0.00005 0.00009 1.88617 A75 1.92775 0.00000 0.00000 0.00041 0.00041 1.92816 A76 1.91250 0.00001 -0.00004 -0.00004 -0.00008 1.91242 A77 1.89863 0.00014 -0.00011 0.00029 0.00017 1.89880 A78 1.88066 -0.00009 0.00007 -0.00011 -0.00003 1.88063 A79 1.91009 -0.00002 -0.00023 -0.00004 -0.00027 1.90983 A80 1.94835 0.00003 0.00026 0.00010 0.00036 1.94871 A81 1.93733 -0.00005 0.00002 -0.00018 -0.00016 1.93717 A82 1.88771 0.00000 -0.00001 -0.00007 -0.00008 1.88763 A83 1.93477 0.00009 0.00029 0.00050 0.00079 1.93556 A84 1.92641 -0.00008 -0.00027 -0.00051 -0.00078 1.92563 A85 1.92654 0.00000 0.00006 -0.00036 -0.00029 1.92624 A86 1.89130 0.00000 -0.00002 0.00008 0.00006 1.89135 A87 1.89289 -0.00006 -0.00007 -0.00008 -0.00014 1.89275 A88 1.89079 0.00004 0.00000 0.00038 0.00038 1.89117 D1 3.02577 -0.00030 -0.00065 0.00355 0.00289 3.02866 D2 -0.12786 0.00041 0.00028 0.00575 0.00603 -0.12183 D3 -3.11267 -0.00025 0.00227 0.01015 0.01242 -3.10025 D4 0.01517 0.00056 0.00334 0.01266 0.01600 0.03117 D5 -1.08425 -0.00004 0.00097 -0.00056 0.00041 -1.08384 D6 1.00743 0.00000 0.00066 -0.00039 0.00027 1.00770 D7 3.05690 0.00006 0.00109 -0.00194 -0.00084 3.05606 D8 -2.51181 -0.00004 -0.00076 -0.00426 -0.00502 -2.51682 D9 1.69853 0.00007 -0.00053 -0.00361 -0.00415 1.69438 D10 -0.49083 0.00006 -0.00113 -0.00358 -0.00471 -0.49554 D11 0.59192 0.00001 -0.00152 -0.00002 -0.00153 0.59039 D12 2.60159 -0.00003 -0.00143 -0.00026 -0.00169 2.59990 D13 -1.59007 -0.00003 -0.00162 -0.00065 -0.00226 -1.59233 D14 -1.42747 0.00005 -0.00144 0.00087 -0.00057 -1.42804 D15 0.58220 0.00001 -0.00135 0.00062 -0.00072 0.58147 D16 2.67373 0.00001 -0.00154 0.00024 -0.00130 2.67243 D17 2.76511 0.00006 -0.00124 0.00108 -0.00017 2.76495 D18 -1.50840 0.00002 -0.00115 0.00083 -0.00032 -1.50872 D19 0.58313 0.00002 -0.00134 0.00045 -0.00089 0.58223 D20 1.15218 -0.00001 -0.00086 0.00403 0.00317 1.15535 D21 -0.94950 0.00009 -0.00064 0.00475 0.00410 -0.94540 D22 -3.02960 0.00017 -0.00120 0.00662 0.00542 -3.02418 D23 -1.02579 -0.00007 -0.00118 0.00386 0.00268 -1.02311 D24 -3.12748 0.00003 -0.00096 0.00457 0.00362 -3.12386 D25 1.07561 0.00011 -0.00152 0.00645 0.00494 1.08055 D26 -3.04050 -0.00009 -0.00107 0.00326 0.00219 -3.03831 D27 1.14100 0.00000 -0.00085 0.00398 0.00313 1.14413 D28 -0.93910 0.00009 -0.00140 0.00585 0.00445 -0.93466 D29 -3.07573 -0.00001 -0.00164 0.00059 -0.00106 -3.07679 D30 -0.98005 0.00001 -0.00166 0.00067 -0.00099 -0.98103 D31 1.10969 0.00001 -0.00179 0.00059 -0.00120 1.10849 D32 1.04618 0.00000 -0.00130 -0.00148 -0.00278 1.04340 D33 -3.14132 0.00001 -0.00131 -0.00140 -0.00271 3.13915 D34 -1.05158 0.00001 -0.00144 -0.00148 -0.00292 -1.05450 D35 -1.02479 -0.00001 -0.00150 -0.00073 -0.00223 -1.02703 D36 1.07089 0.00000 -0.00152 -0.00064 -0.00216 1.06873 D37 -3.12255 0.00001 -0.00165 -0.00072 -0.00237 -3.12493 D38 -2.40597 -0.00024 -0.03805 0.01088 -0.02717 -2.43314 D39 1.29577 -0.00013 -0.04047 -0.02763 -0.06810 1.22767 D40 -1.81826 -0.00003 -0.04004 -0.02357 -0.06361 -1.88187 D41 -3.10636 0.00001 -0.00001 0.00134 0.00132 -3.10504 D42 0.00199 -0.00003 0.00001 0.00269 0.00270 0.00469 D43 0.00617 -0.00009 -0.00045 -0.00294 -0.00339 0.00277 D44 3.11452 -0.00013 -0.00043 -0.00158 -0.00201 3.11251 D45 2.58758 -0.00001 -0.00027 -0.00213 -0.00240 2.58518 D46 0.47256 -0.00007 -0.00056 -0.00235 -0.00291 0.46965 D47 -1.57624 0.00000 -0.00046 -0.00219 -0.00265 -1.57890 D48 -0.52494 0.00008 0.00019 0.00215 0.00234 -0.52260 D49 -2.63996 0.00002 -0.00009 0.00193 0.00183 -2.63813 D50 1.59442 0.00009 0.00000 0.00209 0.00209 1.59651 D51 -3.09326 -0.00001 -0.00023 0.00179 0.00155 -3.09171 D52 0.08255 0.00002 -0.00024 0.00038 0.00014 0.08268 D53 0.07885 0.00003 0.00032 0.00128 0.00160 0.08045 D54 -3.02853 0.00006 0.00031 -0.00013 0.00019 -3.02834 D55 -1.24667 0.00000 0.00062 0.00020 0.00082 -1.24584 D56 2.92245 0.00000 0.00064 -0.00044 0.00020 2.92265 D57 0.92435 0.00002 0.00066 0.00001 0.00067 0.92502 D58 1.86583 -0.00004 0.00009 0.00067 0.00076 1.86659 D59 -0.24824 -0.00004 0.00011 0.00003 0.00013 -0.24810 D60 -2.24634 -0.00002 0.00012 0.00048 0.00060 -2.24574 D61 2.47988 0.00002 0.00008 0.00106 0.00114 2.48102 D62 -1.76779 0.00003 0.00010 0.00122 0.00132 -1.76647 D63 0.37469 0.00002 0.00006 0.00080 0.00085 0.37555 D64 -0.63270 0.00005 0.00060 0.00059 0.00119 -0.63152 D65 1.40281 0.00006 0.00062 0.00074 0.00136 1.40417 D66 -2.73790 0.00005 0.00058 0.00032 0.00090 -2.73699 D67 2.14970 0.00000 -0.00106 -0.00244 -0.00350 2.14620 D68 0.13953 -0.00002 -0.00145 -0.00407 -0.00552 0.13401 D69 -1.98742 -0.00002 -0.00053 -0.00250 -0.00303 -1.99046 D70 -1.02478 -0.00004 -0.00104 -0.00108 -0.00211 -1.02690 D71 -3.03495 -0.00005 -0.00143 -0.00271 -0.00414 -3.03909 D72 1.12128 -0.00006 -0.00051 -0.00114 -0.00165 1.11963 D73 2.77171 -0.00004 0.00044 0.00021 0.00065 2.77236 D74 0.76118 -0.00005 0.00040 0.00011 0.00051 0.76169 D75 -1.40737 -0.00009 0.00056 -0.00021 0.00035 -1.40702 D76 -1.37630 0.00001 0.00102 0.00061 0.00162 -1.37468 D77 2.89634 0.00001 0.00097 0.00052 0.00149 2.89783 D78 0.72780 -0.00004 0.00113 0.00019 0.00132 0.72912 D79 0.67432 0.00000 0.00126 0.00127 0.00253 0.67685 D80 -1.33622 -0.00001 0.00122 0.00117 0.00239 -1.33382 D81 2.77842 -0.00005 0.00138 0.00085 0.00223 2.78065 D82 -3.09092 0.00000 0.00047 0.00135 0.00183 -3.08910 D83 -1.07519 0.00001 0.00047 0.00166 0.00213 -1.07306 D84 1.05297 0.00001 0.00053 0.00114 0.00167 1.05464 D85 -0.99925 -0.00001 0.00062 0.00114 0.00175 -0.99750 D86 1.01649 0.00000 0.00062 0.00144 0.00206 1.01855 D87 -3.13855 -0.00001 0.00068 0.00092 0.00160 -3.13695 D88 1.03448 -0.00002 0.00062 0.00124 0.00186 1.03634 D89 3.05022 -0.00001 0.00062 0.00155 0.00217 3.05238 D90 -1.10482 -0.00001 0.00068 0.00103 0.00171 -1.10311 D91 1.12666 0.00002 -0.00087 -0.00081 -0.00168 1.12498 D92 -3.11211 0.00001 -0.00086 -0.00113 -0.00199 -3.11410 D93 -1.01539 0.00003 -0.00089 -0.00072 -0.00161 -1.01700 D94 -1.01074 -0.00002 -0.00077 -0.00098 -0.00175 -1.01249 D95 1.03368 -0.00003 -0.00077 -0.00130 -0.00206 1.03161 D96 3.13040 -0.00001 -0.00079 -0.00089 -0.00168 3.12872 D97 -3.02837 0.00000 -0.00077 -0.00124 -0.00201 -3.03038 D98 -0.98395 0.00000 -0.00077 -0.00155 -0.00232 -0.98627 D99 1.11277 0.00001 -0.00079 -0.00114 -0.00193 1.11083 D100 1.39219 0.00001 0.00010 0.00017 0.00027 1.39246 D101 -2.82247 0.00004 0.00011 0.00090 0.00100 -2.82146 D102 -0.76368 0.00001 0.00002 0.00069 0.00071 -0.76297 D103 -0.76939 0.00001 0.00005 0.00056 0.00062 -0.76877 D104 1.29914 0.00004 0.00006 0.00129 0.00135 1.30049 D105 -2.92526 0.00000 -0.00003 0.00109 0.00106 -2.92421 D106 -2.78439 -0.00002 -0.00001 0.00010 0.00009 -2.78430 D107 -0.71586 0.00001 0.00000 0.00083 0.00083 -0.71504 D108 1.34292 -0.00002 -0.00009 0.00062 0.00053 1.34346 D109 -2.97949 0.00000 -0.00037 -0.00187 -0.00224 -2.98173 D110 1.23665 0.00001 -0.00043 -0.00182 -0.00225 1.23439 D111 -0.86553 0.00001 -0.00033 -0.00126 -0.00160 -0.86712 D112 1.22758 -0.00002 -0.00034 -0.00216 -0.00250 1.22507 D113 -0.83947 0.00000 -0.00040 -0.00212 -0.00252 -0.84199 D114 -2.94165 0.00000 -0.00030 -0.00156 -0.00186 -2.94351 D115 -0.86329 0.00002 -0.00044 -0.00209 -0.00253 -0.86582 D116 -2.93034 0.00004 -0.00050 -0.00205 -0.00255 -2.93288 D117 1.25068 0.00003 -0.00041 -0.00149 -0.00189 1.24878 D118 0.92241 0.00002 0.00021 0.00004 0.00024 0.92265 D119 2.99542 0.00001 0.00038 0.00015 0.00053 2.99595 D120 -1.18022 -0.00001 0.00055 0.00001 0.00056 -1.17966 D121 3.02393 0.00003 0.00029 0.00063 0.00092 3.02485 D122 -1.18625 0.00002 0.00046 0.00075 0.00121 -1.18504 D123 0.92129 0.00000 0.00064 0.00060 0.00124 0.92253 D124 -1.18337 0.00004 0.00033 0.00091 0.00124 -1.18214 D125 0.88963 0.00004 0.00050 0.00103 0.00152 0.89116 D126 2.99718 0.00001 0.00067 0.00088 0.00156 2.99873 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.305550 0.001800 NO RMS Displacement 0.069049 0.001200 NO Predicted change in Energy=-2.930748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820622 -1.047251 -1.301485 2 8 0 -3.539409 1.064197 0.442115 3 8 0 -3.000853 -1.749518 -1.300165 4 8 0 -1.260012 -0.964958 -2.403946 5 6 0 -3.673507 -2.033886 -0.066335 6 1 0 -4.100877 -3.027508 -0.223370 7 6 0 -4.797311 -1.049944 0.269975 8 1 0 -5.277207 -0.719515 -0.661006 9 1 0 -5.553672 -1.610736 0.834911 10 6 0 -4.418909 0.171756 1.116120 11 1 0 -3.924176 -0.190807 2.032721 12 8 0 -1.434821 -0.553752 -0.196799 13 1 0 0.027094 0.389411 -0.209240 14 1 0 -2.710569 0.574358 0.256014 15 7 0 0.906717 0.935033 -0.184921 16 7 0 3.214864 0.920004 -0.323586 17 6 0 2.043933 0.295229 -0.380815 18 6 0 1.977115 -1.184896 -0.632145 19 1 0 2.458554 -1.410236 -1.591185 20 1 0 0.923753 -1.450213 -0.740922 21 6 0 2.622693 -2.011231 0.496698 22 1 0 2.209109 -3.023258 0.437784 23 1 0 2.312808 -1.601804 1.466636 24 6 0 4.148657 -2.102335 0.419264 25 1 0 4.504644 -2.750359 1.228086 26 1 0 4.422538 -2.598953 -0.521977 27 6 0 4.883749 -0.762265 0.495092 28 1 0 4.724814 -0.286861 1.471682 29 1 0 5.960329 -0.944945 0.402134 30 6 0 4.479996 0.224173 -0.601941 31 1 0 5.233657 1.006528 -0.706464 32 1 0 4.412485 -0.276428 -1.573487 33 6 0 3.311894 2.336632 0.059475 34 1 0 4.212219 2.449027 0.668524 35 1 0 3.438791 2.936945 -0.848717 36 6 0 2.088130 2.780249 0.845442 37 1 0 2.113926 3.864971 0.971989 38 1 0 2.097983 2.321843 1.840129 39 6 0 0.828752 2.361117 0.103894 40 1 0 -0.067239 2.530682 0.703913 41 1 0 0.721895 2.917681 -0.834173 42 6 0 -5.652401 0.970343 1.510862 43 1 0 -6.345729 0.355353 2.094427 44 1 0 -5.366839 1.837182 2.116069 45 1 0 -6.176088 1.330581 0.616968 46 1 0 -2.942577 -2.094609 0.745390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.233045 0.000000 3 O 1.373363 3.352994 0.000000 4 O 1.239547 4.172910 2.205538 0.000000 5 C 2.435617 3.142390 1.433759 3.525904 0.000000 6 H 3.206760 4.183320 2.000699 4.132740 1.092973 7 C 3.366032 2.466077 2.486363 4.435038 1.531072 8 H 3.530666 2.723682 2.578995 4.385879 2.157094 9 H 4.337899 3.371470 3.330870 5.416895 2.127515 10 C 3.752584 1.422763 3.397147 4.864321 2.611260 11 H 4.034273 2.062306 3.793446 5.232695 2.804605 12 O 1.269926 2.730433 2.258258 2.251921 2.686919 13 H 2.582838 3.687756 3.864401 2.882307 4.425747 14 H 2.418145 0.980587 2.811825 3.398382 2.798946 15 N 3.551696 4.491982 4.870287 3.637136 5.459579 16 N 5.493859 6.799065 6.834851 5.282565 7.499420 17 C 4.193408 5.695809 5.520513 4.073964 6.181650 18 C 3.858727 6.053470 5.054228 3.696843 5.741991 19 H 4.304303 6.799462 5.477675 3.832308 6.349510 20 H 2.829877 5.257533 3.975534 2.787464 4.683006 21 C 4.889352 6.887142 5.909439 4.958208 6.321365 22 H 4.813355 7.053563 5.637959 4.934251 5.986499 23 H 5.005523 6.511962 5.992662 5.305848 6.194567 24 C 6.301307 8.314674 7.361821 6.206274 7.837521 25 H 7.021987 8.937303 7.982871 7.043478 8.310898 26 H 6.480158 8.817071 7.512246 6.205088 8.128521 27 C 6.946762 8.619070 8.146445 6.796419 8.669421 28 H 7.149223 8.436987 8.337172 7.162294 8.714895 29 H 7.965926 9.709958 9.156852 7.746471 9.706496 30 C 6.465575 8.130593 7.768273 6.132613 8.477341 31 H 7.371222 8.848121 8.703759 6.995423 9.433528 32 H 6.286475 8.312192 7.563219 5.774163 8.410912 33 C 6.296474 6.978958 7.641729 6.153963 8.240940 34 H 7.245692 7.877611 8.575076 7.144276 9.100616 35 H 6.613640 7.339531 7.977202 6.302566 8.712409 36 C 5.876852 5.897178 7.142840 5.982905 7.563313 37 H 6.691732 6.331295 7.927555 6.790332 8.328806 38 H 6.047809 5.942752 7.241239 6.331774 7.477772 39 C 4.539960 4.569160 5.790904 4.659932 6.294074 40 H 4.460670 3.778238 5.562601 4.827111 5.868027 41 H 4.733228 4.819027 5.988217 4.633252 6.665369 42 C 5.163575 2.369760 4.725486 6.193884 3.927971 43 H 5.828903 3.332871 5.209791 6.916870 4.185465 44 H 5.707476 2.595983 5.489350 6.719267 4.755567 45 H 5.320210 2.655863 4.821258 6.209930 4.248464 46 H 2.558406 3.228968 2.075278 3.745058 1.094004 6 7 8 9 10 6 H 0.000000 7 C 2.153874 0.000000 8 H 2.627187 1.098275 0.000000 9 H 2.288628 1.098055 1.763088 0.000000 10 C 3.482911 1.533525 2.165460 2.131676 0.000000 11 H 3.628780 2.146568 3.060456 2.471074 1.102891 12 O 3.637036 3.430805 3.873873 4.375681 3.339896 13 H 5.358701 5.057299 5.437776 6.019617 4.644448 14 H 3.890528 2.644436 3.017062 3.632216 1.954558 15 N 6.385860 6.056649 6.419120 7.018379 5.535125 16 N 8.313420 8.272119 8.655468 9.199673 7.804302 17 C 6.987421 7.002545 7.396438 7.926809 6.635088 18 C 6.364299 6.835560 7.269292 7.684163 6.768018 19 H 6.892939 7.499420 7.822040 8.373883 7.558551 20 H 5.291751 5.823461 6.244374 6.668288 5.884168 21 C 6.837960 7.485448 8.088091 8.193151 7.398194 22 H 6.344530 7.280937 7.909455 7.900234 7.389105 23 H 6.784106 7.231206 7.931810 7.891810 6.970251 24 C 8.326087 9.008893 9.587809 9.723663 8.891585 25 H 8.731468 9.504513 10.167478 10.130304 9.390480 26 H 8.539404 9.382549 9.881126 10.116446 9.409111 27 C 9.293601 9.687950 10.226603 10.477364 9.370034 28 H 9.395593 9.627942 10.236014 10.382939 9.162120 29 H 10.293502 10.758964 11.289964 11.541352 10.463527 30 C 9.184123 9.404894 9.802909 10.300773 9.063387 31 H 10.180390 10.286050 10.651739 11.206801 9.858534 32 H 9.048126 9.424278 9.742642 10.339490 9.242747 33 C 9.154407 8.790473 9.145041 9.735568 8.097439 34 H 9.994772 9.673327 10.092398 10.577429 8.937711 35 H 9.633917 9.218467 9.453759 10.216673 8.558640 36 C 8.554309 7.900053 8.292522 8.813513 7.015630 37 H 9.357292 8.509665 8.849464 9.423069 7.505901 38 H 8.443899 7.834501 8.360559 8.661609 6.900503 39 C 7.310651 6.581451 6.881721 7.552836 5.775452 40 H 6.929904 5.948341 6.290512 6.875279 4.967040 41 H 7.679679 6.886423 7.017720 7.916764 6.145862 42 C 4.625754 2.520424 2.777301 2.669949 1.521533 43 H 4.674964 2.775082 3.144756 2.465611 2.168738 44 H 5.544443 3.473891 3.775828 3.682989 2.161507 45 H 4.899552 2.772784 2.577615 3.014340 2.163263 46 H 1.774952 2.181143 3.052758 2.657059 2.730093 11 12 13 14 15 11 H 0.000000 12 O 3.361455 0.000000 13 H 4.579910 1.739801 0.000000 14 H 2.283639 1.762160 2.783068 0.000000 15 N 5.433506 2.774784 1.035390 3.661867 0.000000 16 N 7.599472 4.879303 3.233648 5.963737 2.312357 17 C 6.455983 3.585577 2.026314 4.805076 1.319463 18 C 6.550951 3.497024 2.541629 5.085095 2.416580 19 H 7.440359 4.223297 3.325733 5.837002 3.144211 20 H 5.725523 2.581198 2.114450 4.277975 2.449250 21 C 6.966692 4.366760 3.605352 5.931853 3.477017 22 H 6.941454 4.447401 4.101967 6.097468 4.213319 23 H 6.419605 4.232038 3.463811 5.606746 3.337705 24 C 8.451497 5.826908 4.857067 7.364803 4.483393 25 H 8.845550 6.490965 5.654425 8.003623 5.340767 26 H 9.055014 6.212667 5.324289 7.845788 4.996364 27 C 8.959376 6.359758 5.040788 7.714752 4.377216 28 H 8.667700 6.387188 5.035019 7.583171 4.337652 29 H 10.046441 7.429670 6.112084 8.804210 5.423831 30 C 8.817241 5.979495 4.473237 7.250030 3.667089 31 H 9.633413 6.867520 5.266533 8.013979 4.358844 32 H 9.083610 6.013581 4.640707 7.403297 3.960575 33 C 7.914692 5.563389 3.828027 6.278081 2.794473 34 H 8.662025 6.454032 4.746342 7.183978 3.734553 35 H 8.502870 6.030096 4.305640 6.679587 3.295402 36 C 6.810626 4.961150 3.328112 5.314216 2.421199 37 H 7.350725 5.786604 4.222521 5.883579 3.373474 38 H 6.528162 4.989872 3.496110 5.355865 2.728220 39 C 5.729137 3.702788 2.151356 3.967674 1.457123 40 H 4.903896 3.492177 2.329761 3.318887 2.069955 41 H 6.282336 4.136244 2.695447 4.296682 2.094416 42 C 2.146478 4.798641 5.962624 3.222704 6.774877 43 H 2.483147 5.494835 6.776497 4.079474 7.624266 44 H 2.490173 5.150407 6.049596 3.479985 6.742844 45 H 3.064325 5.166483 6.328340 3.565386 7.139021 46 H 2.499043 2.352720 3.987558 2.723363 4.986109 16 17 18 19 20 16 N 0.000000 17 C 1.328419 0.000000 18 C 2.461266 1.502798 0.000000 19 H 2.758411 2.132022 1.096503 0.000000 20 H 3.322843 2.105005 1.091695 1.755038 0.000000 21 C 3.100915 2.534709 1.540742 2.178852 2.175509 22 H 4.140114 3.421950 2.139660 2.603993 2.348607 23 H 3.221509 2.661598 2.165961 3.067281 2.612616 24 C 3.249358 3.289119 2.581230 2.716129 3.488738 25 H 4.188411 4.233116 3.507070 3.732386 4.288374 26 H 3.725707 3.748863 2.826974 2.532486 3.689042 27 C 2.507078 3.154372 3.146077 3.264045 4.205065 28 H 2.638079 3.310241 3.575249 3.972287 4.549403 29 H 3.397394 4.182009 4.122293 4.056137 5.189313 30 C 1.470449 2.447110 2.872420 2.781389 3.933159 31 H 2.056601 3.284255 3.925930 3.784796 4.961051 32 H 2.104281 2.712802 2.764500 2.259133 3.773882 33 C 1.470709 2.443134 3.828985 4.182330 4.547971 34 H 2.077718 3.231319 4.460137 4.803700 5.291939 35 H 2.096176 3.023776 4.378695 4.517754 5.058081 36 C 2.469143 2.771458 4.232961 4.861536 4.665740 37 H 3.400502 3.818119 5.300294 5.875070 5.709795 38 H 2.809669 3.007104 4.292315 5.082553 4.719008 39 C 2.820120 2.445302 3.799302 4.444395 3.904993 40 H 3.797662 3.260511 4.446342 5.213247 4.349384 41 H 3.235167 2.971627 4.295058 4.724395 4.373549 42 C 9.055170 7.954104 8.212615 9.004301 7.360396 43 H 9.877781 8.747392 8.892486 9.706515 8.009035 44 H 8.968766 7.970671 8.403529 9.248039 7.651204 45 H 9.446861 8.344835 8.623377 9.324433 7.744961 46 H 6.938637 5.643133 5.189273 5.924539 4.192002 21 22 23 24 25 21 C 0.000000 22 H 1.094861 0.000000 23 H 1.097469 1.757789 0.000000 24 C 1.530641 2.147158 2.172064 0.000000 25 H 2.150112 2.443058 2.486008 1.095836 0.000000 26 H 2.150014 2.449580 3.065917 1.098897 1.758518 27 C 2.583079 3.502724 2.873755 1.530327 2.152561 28 H 2.888419 3.858185 2.747158 2.176118 2.485285 29 H 3.505100 4.288626 3.856039 2.149884 2.461856 30 C 3.107027 4.096799 3.508548 2.562281 3.492485 31 H 4.167925 5.166852 4.478517 3.479873 4.288139 32 H 3.240149 4.055262 3.925253 2.715621 3.738668 33 C 4.423808 5.485223 4.299948 4.531451 5.354044 34 H 4.738145 5.831946 4.544665 4.558626 5.237580 35 H 5.192360 6.220226 5.218136 5.244619 6.147730 36 C 4.833804 5.819064 4.431563 5.316674 6.047610 37 H 5.917305 6.909568 5.492710 6.328853 7.038730 38 H 4.566799 5.527117 3.947233 5.079121 5.647464 39 C 4.742356 5.568515 4.445698 5.571681 6.395559 40 H 5.282769 6.008230 4.829473 6.270538 7.004733 41 H 5.447790 6.254952 5.315117 6.205994 7.119605 42 C 8.854122 8.882774 8.370331 10.329262 10.820774 43 H 9.412016 9.345840 8.899149 10.907728 11.319302 44 H 9.014725 9.156173 8.439512 10.437605 10.921549 45 H 9.412795 9.449843 9.021207 10.882295 11.450135 46 H 5.571448 5.243747 5.327488 7.098734 7.491603 26 27 28 29 30 26 H 0.000000 27 C 2.149550 0.000000 28 H 3.067868 1.097724 0.000000 29 H 2.440190 1.095918 1.761676 0.000000 30 C 2.824843 1.529561 2.149652 2.136912 0.000000 31 H 3.700194 2.166748 2.583814 2.359086 1.091334 32 H 2.549489 2.176498 3.061162 2.597271 1.095016 33 C 5.092309 3.501950 3.297482 4.230883 2.502881 34 H 5.190725 3.285335 2.897050 3.826996 2.575997 35 H 5.632111 4.192598 4.175049 4.794982 2.916185 36 C 6.021221 4.526327 4.092853 5.391430 3.788068 37 H 7.024524 5.413933 4.929923 6.185050 4.618544 38 H 5.932734 4.368219 3.720394 5.259035 4.004736 39 C 6.157053 5.133376 4.905296 6.111635 4.289092 40 H 6.926331 5.949739 5.611755 6.964383 5.263324 41 H 6.650223 5.712265 5.622225 6.624917 4.629496 42 C 10.880105 10.725865 10.453166 11.821721 10.377194 43 H 11.468612 11.397725 11.106628 12.489744 11.157236 44 H 11.066638 10.698563 10.332873 11.789086 10.341641 45 H 11.360867 11.256769 11.053340 12.349769 10.782485 46 H 7.490361 7.942870 7.911027 8.983390 7.892189 31 32 33 34 35 31 H 0.000000 32 H 1.752720 0.000000 33 C 2.459474 3.271994 0.000000 34 H 2.239359 3.534802 1.092776 0.000000 35 H 2.639752 3.434987 1.096034 1.771517 0.000000 36 C 3.930501 4.538404 1.520572 2.157026 2.172329 37 H 4.551992 5.377175 2.145608 2.549475 2.435462 38 H 4.248252 4.874495 2.155117 2.420502 3.066923 39 C 4.679186 4.755354 2.483660 3.431382 2.837491 40 H 5.693128 5.756244 3.445504 4.280383 3.855899 41 H 4.901511 4.936534 2.800771 3.828850 2.717004 42 C 11.109640 10.600451 9.183237 10.010333 9.596088 43 H 11.931102 11.383844 10.066587 10.857575 10.538670 44 H 11.001236 10.663740 8.933053 9.707116 9.356205 45 H 11.490812 10.931534 9.557444 10.448469 9.857715 46 H 8.864296 7.923378 7.695764 8.475945 8.281279 36 37 38 39 40 36 C 0.000000 37 H 1.092384 0.000000 38 H 1.095279 1.770641 0.000000 39 C 1.520394 2.160287 2.151047 0.000000 40 H 2.174380 2.570928 2.454137 1.091592 0.000000 41 H 2.169468 2.469278 3.066029 1.095971 1.771499 42 C 7.977115 8.305726 7.874224 6.776367 5.854900 43 H 8.863976 9.227299 8.673409 7.710933 6.788595 44 H 7.621052 7.834711 7.485627 6.535190 5.528191 45 H 8.393511 8.676030 8.422527 7.098804 6.226222 46 H 7.005874 7.818962 6.790489 5.872643 5.446339 41 42 43 44 45 41 H 0.000000 42 C 7.065618 0.000000 43 H 8.068056 1.095201 0.000000 44 H 6.851576 1.095093 1.776094 0.000000 45 H 7.225432 1.096844 1.778407 1.777310 0.000000 46 H 6.406748 4.162093 4.404958 4.818172 4.712113 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830064 -1.186772 1.027801 2 8 0 3.465913 1.400289 -0.013205 3 8 0 3.050672 -1.801410 0.891928 4 8 0 1.233791 -1.432060 2.086465 5 6 0 3.774923 -1.709533 -0.342043 6 1 0 4.257681 -2.685571 -0.436299 7 6 0 4.845551 -0.615099 -0.354298 8 1 0 5.277140 -0.522279 0.651348 9 1 0 5.650904 -0.964239 -1.014019 10 6 0 4.417611 0.767678 -0.860748 11 1 0 3.972772 0.639327 -1.861755 12 8 0 1.446868 -0.435561 0.078298 13 1 0 -0.069867 0.393377 0.276505 14 1 0 2.663625 0.836608 -0.001051 15 7 0 -0.980213 0.879631 0.359320 16 7 0 -3.286141 0.709498 0.386630 17 6 0 -2.081257 0.153227 0.327343 18 6 0 -1.931124 -1.334623 0.178464 19 1 0 -2.425397 -1.833324 1.020670 20 1 0 -0.867068 -1.564957 0.259258 21 6 0 -2.491884 -1.859943 -1.157004 22 1 0 -2.018912 -2.828078 -1.351251 23 1 0 -2.179741 -1.190035 -1.968317 24 6 0 -4.010993 -2.046685 -1.174260 25 1 0 -4.303023 -2.471433 -2.141298 26 1 0 -4.281039 -2.790925 -0.412186 27 6 0 -4.824356 -0.774941 -0.923247 28 1 0 -4.666668 -0.047529 -1.730094 29 1 0 -5.889950 -1.030874 -0.930022 30 6 0 -4.513758 -0.099485 0.413483 31 1 0 -5.316675 0.586415 0.688934 32 1 0 -4.443831 -0.838161 1.218797 33 6 0 -3.458711 2.170042 0.390427 34 1 0 -4.346228 2.395294 -0.206008 35 1 0 -3.648406 2.497453 1.419071 36 6 0 -2.242212 2.870413 -0.194167 37 1 0 -2.330788 3.946527 -0.028528 38 1 0 -2.195150 2.695694 -1.274396 39 6 0 -0.981498 2.332978 0.464135 40 1 0 -0.080598 2.703017 -0.028841 41 1 0 -0.936158 2.622290 1.520258 42 6 0 5.610729 1.705104 -0.973733 43 1 0 6.357056 1.305586 -1.668605 44 1 0 5.290197 2.686654 -1.338491 45 1 0 6.085254 1.838795 0.006072 46 1 0 3.072891 -1.587769 -1.172205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5677184 0.1486963 0.1304716 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1676.7717869381 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1676.7350129919 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01752 SCF Done: E(RwB97XD) = -959.373302381 A.U. after 12 cycles Convg = 0.3740D-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 6 -0.000150046 0.000303732 -0.001192771 2 8 0.000006594 -0.000095695 -0.000028777 3 8 0.000146403 -0.000053717 0.000317048 4 8 0.000088085 -0.000211027 0.000555387 5 6 -0.000194312 0.000104680 -0.000291949 6 1 0.000020366 0.000022007 0.000061864 7 6 0.000017928 0.000143958 0.000084935 8 1 -0.000011731 0.000001425 0.000137870 9 1 0.000032151 0.000045328 -0.000038105 10 6 0.000062098 -0.000315170 0.000085912 11 1 0.000026421 0.000039204 -0.000078799 12 8 0.000279997 0.000596334 0.001340175 13 1 -0.000178729 -0.001668022 -0.001562633 14 1 -0.000166698 -0.000046035 0.000089601 15 7 -0.000014587 0.000854006 0.000613199 16 7 0.000267399 0.000079613 0.000042416 17 6 -0.000466140 0.000198049 -0.000064521 18 6 -0.000040940 -0.000039487 -0.000072028 19 1 -0.000033428 0.000038161 0.000043794 20 1 0.000129111 0.000044297 0.000120527 21 6 -0.000000792 -0.000058770 -0.000010884 22 1 -0.000006005 0.000039643 0.000004609 23 1 0.000026116 -0.000007138 -0.000015942 24 6 -0.000018909 -0.000009590 0.000004061 25 1 0.000016015 0.000002238 -0.000006791 26 1 0.000003760 -0.000009220 0.000027130 27 6 -0.000010438 0.000022778 -0.000005684 28 1 0.000002178 0.000005479 -0.000008609 29 1 -0.000000513 0.000026391 -0.000007351 30 6 -0.000037611 -0.000017114 0.000041468 31 1 -0.000017285 -0.000003835 -0.000012035 32 1 0.000015136 -0.000009141 -0.000014246 33 6 -0.000044463 -0.000028365 -0.000031716 34 1 0.000011837 0.000008521 -0.000032781 35 1 -0.000001720 -0.000011635 0.000004423 36 6 -0.000012316 0.000022231 -0.000053087 37 1 -0.000004378 -0.000030487 -0.000014947 38 1 -0.000001867 0.000000885 -0.000019920 39 6 0.000063818 -0.000076656 0.000147262 40 1 0.000014208 0.000005524 -0.000045466 41 1 -0.000007490 -0.000021180 0.000022063 42 6 0.000024959 0.000316372 -0.000037500 43 1 0.000083579 0.000071530 -0.000067495 44 1 -0.000031416 -0.000155573 -0.000064131 45 1 0.000030180 -0.000100734 0.000099142 46 1 0.000083475 -0.000023796 -0.000064720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668022 RMS 0.000289907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795230 RMS 0.000108848 Search for a local minimum. Step number 13 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.66D-05 DEPred=-2.93D-05 R= 1.59D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.0838D-01 3.1430D-01 Trust test= 1.59D+00 RLast= 1.05D-01 DXMaxT set to 3.08D-01 Eigenvalues --- 0.00116 0.00378 0.00446 0.00504 0.00570 Eigenvalues --- 0.00605 0.00646 0.00774 0.00922 0.00991 Eigenvalues --- 0.01219 0.01389 0.01579 0.01725 0.01799 Eigenvalues --- 0.01931 0.02438 0.02663 0.02998 0.03271 Eigenvalues --- 0.03506 0.03678 0.03849 0.04215 0.04482 Eigenvalues --- 0.04505 0.04667 0.04674 0.04733 0.04768 Eigenvalues --- 0.04793 0.04989 0.05235 0.05303 0.05391 Eigenvalues --- 0.05658 0.05721 0.05725 0.05893 0.05942 Eigenvalues --- 0.06021 0.06126 0.06467 0.07198 0.07231 Eigenvalues --- 0.07708 0.07853 0.08068 0.08525 0.08585 Eigenvalues --- 0.08704 0.08741 0.09050 0.09083 0.09320 Eigenvalues --- 0.09474 0.09522 0.09652 0.09817 0.10714 Eigenvalues --- 0.11842 0.12060 0.12474 0.12637 0.12696 Eigenvalues --- 0.13795 0.14225 0.15993 0.16000 0.16074 Eigenvalues --- 0.16325 0.17021 0.17299 0.19397 0.19514 Eigenvalues --- 0.20141 0.20380 0.20733 0.21784 0.22428 Eigenvalues --- 0.22987 0.23465 0.25047 0.25744 0.27218 Eigenvalues --- 0.27399 0.28796 0.28982 0.29052 0.29191 Eigenvalues --- 0.29464 0.29671 0.30180 0.30551 0.31605 Eigenvalues --- 0.33170 0.33602 0.33800 0.33890 0.33933 Eigenvalues --- 0.33936 0.33967 0.34021 0.34069 0.34120 Eigenvalues --- 0.34132 0.34140 0.34145 0.34172 0.34217 Eigenvalues --- 0.34238 0.34252 0.34279 0.34409 0.34468 Eigenvalues --- 0.34507 0.34537 0.34608 0.34635 0.34666 Eigenvalues --- 0.34847 0.36656 0.40193 0.42363 0.47003 Eigenvalues --- 0.50229 0.51953 0.54823 0.59379 0.75578 Eigenvalues --- 0.78229 1.032361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.45579424D-05. DIIS coeffs: 1.60934 0.27859 -1.38328 0.49535 Iteration 1 RMS(Cart)= 0.10871715 RMS(Int)= 0.00283386 Iteration 2 RMS(Cart)= 0.00483714 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59528 -0.00004 -0.00026 -0.00084 -0.00110 2.59418 R2 2.34240 -0.00046 -0.00091 -0.00048 -0.00139 2.34102 R3 2.39981 0.00041 0.00000 0.00096 0.00096 2.40077 R4 2.68863 -0.00024 -0.00086 -0.00006 -0.00092 2.68772 R5 1.85304 -0.00028 -0.00119 0.00017 -0.00101 1.85203 R6 2.70941 -0.00012 -0.00091 -0.00033 -0.00124 2.70817 R7 2.06542 -0.00004 -0.00031 -0.00010 -0.00041 2.06501 R8 2.89331 0.00006 -0.00102 0.00050 -0.00053 2.89278 R9 2.06737 0.00000 -0.00034 0.00005 -0.00029 2.06707 R10 2.07544 -0.00010 -0.00109 0.00026 -0.00084 2.07460 R11 2.07502 -0.00007 -0.00047 0.00001 -0.00046 2.07456 R12 2.89794 -0.00018 -0.00193 0.00039 -0.00154 2.89640 R13 2.08416 -0.00007 -0.00111 0.00022 -0.00089 2.08327 R14 2.87528 -0.00004 -0.00059 0.00007 -0.00053 2.87475 R15 3.28775 -0.00064 -0.02089 -0.01925 -0.04014 3.24761 R16 3.33000 -0.00015 -0.00504 -0.00320 -0.00823 3.32177 R17 1.95660 0.00041 0.00247 0.00271 0.00517 1.96178 R18 2.49342 -0.00027 -0.00135 0.00017 -0.00119 2.49224 R19 2.75356 -0.00005 -0.00065 0.00014 -0.00051 2.75305 R20 2.51035 0.00019 0.00045 0.00042 0.00087 2.51122 R21 2.77875 -0.00004 0.00012 -0.00027 -0.00015 2.77859 R22 2.77924 -0.00008 0.00002 -0.00011 -0.00010 2.77914 R23 2.83988 -0.00003 0.00061 0.00026 0.00087 2.84075 R24 2.07209 -0.00006 -0.00044 0.00003 -0.00041 2.07168 R25 2.06300 -0.00015 0.00002 -0.00035 -0.00033 2.06267 R26 2.91158 0.00002 -0.00010 0.00018 0.00008 2.91167 R27 2.06899 -0.00003 -0.00038 0.00006 -0.00032 2.06867 R28 2.07392 -0.00003 -0.00033 0.00010 -0.00023 2.07368 R29 2.89249 0.00000 -0.00019 -0.00003 -0.00022 2.89228 R30 2.07083 0.00000 0.00000 0.00003 0.00003 2.07086 R31 2.07661 -0.00002 -0.00023 0.00010 -0.00012 2.07649 R32 2.89190 0.00002 -0.00038 -0.00002 -0.00040 2.89150 R33 2.07440 0.00000 -0.00011 0.00003 -0.00008 2.07432 R34 2.07099 -0.00001 -0.00001 -0.00005 -0.00006 2.07092 R35 2.89045 -0.00002 -0.00025 -0.00008 -0.00034 2.89012 R36 2.06232 -0.00001 -0.00015 0.00002 -0.00013 2.06219 R37 2.06928 0.00001 -0.00006 -0.00002 -0.00008 2.06920 R38 2.06505 0.00000 -0.00011 0.00001 -0.00009 2.06495 R39 2.07120 -0.00002 -0.00013 0.00013 -0.00001 2.07120 R40 2.87346 -0.00003 -0.00004 -0.00013 -0.00017 2.87329 R41 2.06431 -0.00003 -0.00021 -0.00001 -0.00021 2.06409 R42 2.06978 -0.00001 -0.00031 0.00008 -0.00022 2.06955 R43 2.87313 -0.00006 -0.00006 -0.00011 -0.00017 2.87296 R44 2.06281 -0.00003 -0.00032 0.00012 -0.00020 2.06261 R45 2.07108 -0.00004 -0.00043 0.00010 -0.00033 2.07076 R46 2.06963 -0.00013 -0.00084 -0.00023 -0.00107 2.06856 R47 2.06943 -0.00017 -0.00170 0.00010 -0.00159 2.06783 R48 2.07273 -0.00012 -0.00136 0.00005 -0.00131 2.07143 A1 2.00807 0.00024 0.00021 0.00095 0.00115 2.00923 A2 2.04761 -0.00005 0.00103 -0.00239 -0.00137 2.04624 A3 2.22746 -0.00019 -0.00119 0.00144 0.00024 2.22770 A4 1.87451 -0.00022 -0.00111 -0.00026 -0.00137 1.87314 A5 2.10067 0.00006 0.00230 -0.00101 0.00127 2.10194 A6 1.81328 -0.00008 -0.00057 0.00021 -0.00036 1.81292 A7 1.98879 0.00034 0.00156 0.00145 0.00299 1.99177 A8 1.91354 -0.00021 -0.00029 -0.00048 -0.00077 1.91276 A9 1.90582 -0.00001 -0.00124 0.00098 -0.00024 1.90557 A10 1.89377 0.00000 -0.00068 -0.00033 -0.00102 1.89276 A11 1.94238 -0.00006 0.00100 -0.00173 -0.00074 1.94164 A12 1.90485 0.00008 0.00098 -0.00002 0.00096 1.90581 A13 1.86543 0.00004 -0.00050 -0.00016 -0.00065 1.86479 A14 2.03987 -0.00010 -0.00023 0.00004 -0.00023 2.03964 A15 1.86376 -0.00003 0.00007 -0.00040 -0.00034 1.86342 A16 1.91331 0.00000 -0.00017 0.00062 0.00046 1.91377 A17 1.86811 0.00002 -0.00017 -0.00015 -0.00030 1.86781 A18 1.97236 -0.00003 -0.00031 0.00046 0.00014 1.97250 A19 1.89929 0.00003 -0.00040 -0.00054 -0.00094 1.89835 A20 1.87006 -0.00013 -0.00014 -0.00083 -0.00096 1.86911 A21 1.88321 -0.00002 -0.00044 0.00167 0.00123 1.88445 A22 1.94040 0.00013 0.00049 0.00028 0.00077 1.94117 A23 1.89714 0.00003 0.00085 -0.00116 -0.00032 1.89682 A24 2.04848 -0.00080 -0.00816 -0.00792 -0.01608 2.03239 A25 3.10618 -0.00035 -0.00726 -0.00549 -0.01275 3.09343 A26 2.06372 0.00013 -0.00313 0.00238 -0.00076 2.06296 A27 2.06570 -0.00008 0.00299 -0.00217 0.00081 2.06650 A28 2.15329 -0.00005 0.00005 -0.00037 -0.00034 2.15296 A29 2.12664 0.00004 0.00064 0.00013 0.00077 2.12741 A30 2.12045 -0.00004 -0.00131 -0.00013 -0.00144 2.11901 A31 2.03572 0.00001 0.00062 0.00007 0.00069 2.03641 A32 2.12380 0.00007 0.00100 0.00013 0.00113 2.12493 A33 2.05340 0.00001 -0.00221 0.00065 -0.00156 2.05185 A34 2.10553 -0.00008 0.00125 -0.00077 0.00047 2.10601 A35 1.90621 -0.00002 0.00118 -0.00034 0.00084 1.90705 A36 1.87437 -0.00003 -0.00155 -0.00026 -0.00182 1.87255 A37 1.96825 0.00004 0.00045 0.00098 0.00142 1.96967 A38 1.86143 0.00004 0.00232 0.00118 0.00350 1.86493 A39 1.92476 0.00000 0.00045 -0.00022 0.00023 1.92500 A40 1.92511 -0.00004 -0.00276 -0.00131 -0.00407 1.92104 A41 1.87344 -0.00001 0.00031 -0.00038 -0.00006 1.87337 A42 1.90618 -0.00001 -0.00042 -0.00015 -0.00057 1.90560 A43 1.99608 0.00003 0.00020 0.00076 0.00096 1.99704 A44 1.86057 0.00000 0.00024 -0.00012 0.00012 1.86069 A45 1.89532 0.00001 -0.00008 -0.00008 -0.00015 1.89517 A46 1.92668 -0.00002 -0.00022 -0.00011 -0.00032 1.92636 A47 1.89834 0.00001 -0.00028 0.00015 -0.00013 1.89821 A48 1.89516 0.00001 0.00023 0.00005 0.00028 1.89544 A49 2.00894 -0.00001 -0.00010 -0.00049 -0.00059 2.00834 A50 1.85874 -0.00001 0.00013 0.00005 0.00017 1.85892 A51 1.90204 0.00001 0.00024 0.00021 0.00045 1.90249 A52 1.89490 0.00000 -0.00020 0.00007 -0.00013 1.89477 A53 1.93240 0.00000 0.00018 -0.00053 -0.00034 1.93206 A54 1.89832 0.00001 -0.00045 0.00038 -0.00007 1.89826 A55 1.98494 0.00000 -0.00056 -0.00029 -0.00086 1.98408 A56 1.86490 0.00000 -0.00005 -0.00013 -0.00018 1.86472 A57 1.89711 0.00000 0.00024 0.00043 0.00067 1.89779 A58 1.88176 -0.00002 0.00068 0.00016 0.00084 1.88260 A59 1.97852 0.00001 0.00002 0.00060 0.00062 1.97914 A60 1.84737 -0.00002 0.00012 -0.00029 -0.00017 1.84720 A61 1.90842 0.00002 -0.00007 -0.00045 -0.00052 1.90790 A62 1.92701 0.00000 0.00010 0.00010 0.00020 1.92721 A63 1.93670 -0.00001 0.00002 0.00005 0.00006 1.93676 A64 1.86015 0.00000 -0.00019 -0.00008 -0.00027 1.85988 A65 1.87401 0.00002 0.00007 0.00019 0.00026 1.87428 A66 1.89588 0.00000 -0.00019 0.00002 -0.00017 1.89571 A67 1.94180 -0.00004 -0.00038 -0.00028 -0.00066 1.94113 A68 1.88609 -0.00001 0.00022 -0.00013 0.00008 1.88618 A69 1.92301 0.00000 0.00032 0.00020 0.00052 1.92353 A70 1.94088 0.00003 -0.00003 0.00002 -0.00001 1.94086 A71 1.90771 -0.00001 0.00042 0.00027 0.00069 1.90839 A72 1.91779 0.00000 -0.00047 -0.00025 -0.00072 1.91707 A73 1.91146 0.00001 -0.00017 -0.00030 -0.00047 1.91099 A74 1.88617 0.00000 0.00021 -0.00004 0.00018 1.88635 A75 1.92816 0.00000 0.00023 0.00041 0.00064 1.92880 A76 1.91242 -0.00001 -0.00022 -0.00009 -0.00031 1.91210 A77 1.89880 0.00006 -0.00049 0.00100 0.00051 1.89931 A78 1.88063 -0.00003 0.00029 -0.00013 0.00016 1.88079 A79 1.90983 -0.00001 -0.00080 0.00029 -0.00051 1.90932 A80 1.94871 0.00001 0.00092 -0.00039 0.00053 1.94924 A81 1.93717 -0.00003 0.00001 -0.00055 -0.00054 1.93663 A82 1.88763 0.00000 0.00005 -0.00021 -0.00016 1.88748 A83 1.93556 -0.00001 0.00145 -0.00086 0.00059 1.93615 A84 1.92563 -0.00001 -0.00136 0.00043 -0.00093 1.92470 A85 1.92624 -0.00001 0.00006 -0.00060 -0.00054 1.92570 A86 1.89135 0.00000 -0.00011 0.00010 -0.00001 1.89134 A87 1.89275 -0.00001 -0.00020 -0.00022 -0.00043 1.89232 A88 1.89117 0.00004 0.00016 0.00120 0.00136 1.89253 D1 3.02866 -0.00015 0.00167 0.00249 0.00415 3.03281 D2 -0.12183 -0.00004 0.00572 0.00213 0.00783 -0.11400 D3 -3.10025 0.00035 0.01789 0.02075 0.03865 -3.06160 D4 0.03117 0.00047 0.02253 0.02034 0.04286 0.07403 D5 -1.08384 0.00001 0.00377 -0.00456 -0.00079 -1.08462 D6 1.00770 -0.00001 0.00274 -0.00253 0.00021 1.00791 D7 3.05606 -0.00004 0.00345 -0.00463 -0.00118 3.05488 D8 -2.51682 -0.00003 -0.00584 -0.00489 -0.01074 -2.52757 D9 1.69438 -0.00015 -0.00479 -0.00698 -0.01179 1.68259 D10 -0.49554 -0.00016 -0.00705 -0.00538 -0.01244 -0.50798 D11 0.59039 0.00003 -0.00586 0.00487 -0.00099 0.58940 D12 2.59990 0.00005 -0.00555 0.00430 -0.00125 2.59865 D13 -1.59233 0.00004 -0.00629 0.00401 -0.00227 -1.59460 D14 -1.42804 -0.00007 -0.00526 0.00309 -0.00217 -1.43021 D15 0.58147 -0.00004 -0.00495 0.00252 -0.00243 0.57904 D16 2.67243 -0.00006 -0.00569 0.00224 -0.00346 2.66897 D17 2.76495 -0.00003 -0.00423 0.00395 -0.00029 2.76465 D18 -1.50872 -0.00001 -0.00393 0.00338 -0.00055 -1.50928 D19 0.58223 -0.00002 -0.00467 0.00309 -0.00158 0.58065 D20 1.15535 0.00004 -0.00153 0.00968 0.00814 1.16348 D21 -0.94540 0.00003 -0.00054 0.00893 0.00839 -0.93701 D22 -3.02418 -0.00007 -0.00158 0.00914 0.00756 -3.01662 D23 -1.02311 0.00001 -0.00255 0.00915 0.00660 -1.01652 D24 -3.12386 0.00000 -0.00155 0.00840 0.00685 -3.11701 D25 1.08055 -0.00009 -0.00259 0.00861 0.00602 1.08656 D26 -3.03831 0.00003 -0.00245 0.00939 0.00693 -3.03139 D27 1.14413 0.00003 -0.00146 0.00864 0.00718 1.15131 D28 -0.93466 -0.00007 -0.00250 0.00885 0.00635 -0.92831 D29 -3.07679 -0.00001 -0.00623 0.00553 -0.00070 -3.07749 D30 -0.98103 -0.00002 -0.00632 0.00538 -0.00094 -0.98198 D31 1.10849 0.00002 -0.00696 0.00677 -0.00019 1.10830 D32 1.04340 0.00004 -0.00606 0.00533 -0.00072 1.04268 D33 3.13915 0.00003 -0.00615 0.00518 -0.00096 3.13819 D34 -1.05450 0.00007 -0.00678 0.00657 -0.00021 -1.05471 D35 -1.02703 -0.00003 -0.00633 0.00384 -0.00249 -1.02952 D36 1.06873 -0.00004 -0.00642 0.00369 -0.00274 1.06599 D37 -3.12493 -0.00001 -0.00706 0.00507 -0.00198 -3.12691 D38 -2.43314 -0.00004 -0.04101 -0.00055 -0.04156 -2.47470 D39 1.22767 0.00001 -0.09751 -0.01396 -0.11147 1.11620 D40 -1.88187 0.00004 -0.09434 -0.00859 -0.10293 -1.98480 D41 -3.10504 0.00000 0.00073 0.00255 0.00327 -3.10177 D42 0.00469 -0.00003 0.00210 0.00292 0.00501 0.00970 D43 0.00277 -0.00003 -0.00257 -0.00314 -0.00570 -0.00293 D44 3.11251 -0.00007 -0.00120 -0.00277 -0.00397 3.10854 D45 2.58518 0.00001 -0.00193 -0.00217 -0.00411 2.58107 D46 0.46965 -0.00002 -0.00293 -0.00221 -0.00515 0.46451 D47 -1.57890 0.00000 -0.00272 -0.00205 -0.00477 -1.58367 D48 -0.52260 0.00004 0.00146 0.00345 0.00491 -0.51769 D49 -2.63813 0.00001 0.00046 0.00341 0.00387 -2.63425 D50 1.59651 0.00003 0.00068 0.00357 0.00425 1.60076 D51 -3.09171 -0.00003 -0.00066 0.00264 0.00199 -3.08972 D52 0.08268 0.00001 -0.00200 0.00224 0.00023 0.08292 D53 0.08045 -0.00002 0.00126 -0.00017 0.00109 0.08154 D54 -3.02834 0.00002 -0.00009 -0.00057 -0.00066 -3.02900 D55 -1.24584 0.00000 0.00298 -0.00159 0.00140 -1.24445 D56 2.92265 0.00000 0.00277 -0.00188 0.00089 2.92354 D57 0.92502 0.00001 0.00297 -0.00143 0.00153 0.92655 D58 1.86659 -0.00001 0.00113 0.00109 0.00222 1.86881 D59 -0.24810 -0.00001 0.00092 0.00079 0.00171 -0.24639 D60 -2.24574 0.00000 0.00111 0.00124 0.00235 -2.24338 D61 2.48102 0.00002 0.00115 0.00259 0.00374 2.48476 D62 -1.76647 0.00001 0.00135 0.00254 0.00389 -1.76258 D63 0.37555 0.00003 0.00094 0.00238 0.00333 0.37887 D64 -0.63152 0.00003 0.00297 -0.00009 0.00288 -0.62864 D65 1.40417 0.00002 0.00317 -0.00014 0.00303 1.40721 D66 -2.73699 0.00003 0.00276 -0.00029 0.00247 -2.73453 D67 2.14620 -0.00002 -0.00457 -0.00292 -0.00749 2.13872 D68 0.13401 -0.00004 -0.00707 -0.00399 -0.01106 0.12295 D69 -1.99046 0.00000 -0.00282 -0.00278 -0.00560 -1.99606 D70 -1.02690 -0.00005 -0.00322 -0.00254 -0.00576 -1.03266 D71 -3.03909 -0.00007 -0.00572 -0.00361 -0.00933 -3.04842 D72 1.11963 -0.00003 -0.00147 -0.00240 -0.00387 1.11576 D73 2.77236 -0.00003 0.00224 0.00006 0.00231 2.77467 D74 0.76169 -0.00002 0.00201 0.00048 0.00249 0.76418 D75 -1.40702 -0.00001 0.00249 0.00018 0.00267 -1.40436 D76 -1.37468 -0.00002 0.00441 0.00015 0.00456 -1.37012 D77 2.89783 -0.00001 0.00418 0.00057 0.00475 2.90258 D78 0.72912 0.00000 0.00466 0.00027 0.00493 0.73405 D79 0.67685 0.00001 0.00586 0.00066 0.00652 0.68337 D80 -1.33382 0.00001 0.00563 0.00108 0.00670 -1.32712 D81 2.78065 0.00002 0.00610 0.00078 0.00688 2.78753 D82 -3.08910 -0.00001 0.00197 0.00005 0.00202 -3.08708 D83 -1.07306 -0.00001 0.00209 0.00021 0.00230 -1.07075 D84 1.05464 -0.00002 0.00194 0.00000 0.00194 1.05658 D85 -0.99750 0.00000 0.00243 0.00001 0.00245 -0.99505 D86 1.01855 -0.00001 0.00256 0.00017 0.00273 1.02128 D87 -3.13695 -0.00001 0.00241 -0.00004 0.00237 -3.13458 D88 1.03634 -0.00001 0.00255 -0.00024 0.00232 1.03866 D89 3.05238 -0.00001 0.00268 -0.00008 0.00260 3.05499 D90 -1.10311 -0.00001 0.00253 -0.00029 0.00224 -1.10087 D91 1.12498 0.00000 -0.00381 0.00035 -0.00346 1.12152 D92 -3.11410 0.00000 -0.00404 0.00012 -0.00391 -3.11802 D93 -1.01700 -0.00001 -0.00386 0.00040 -0.00345 -1.02045 D94 -1.01249 -0.00001 -0.00355 0.00033 -0.00322 -1.01571 D95 1.03161 0.00000 -0.00378 0.00010 -0.00368 1.02794 D96 3.12872 -0.00002 -0.00360 0.00038 -0.00322 3.12550 D97 -3.03038 0.00000 -0.00372 0.00013 -0.00360 -3.03398 D98 -0.98627 0.00001 -0.00396 -0.00010 -0.00406 -0.99033 D99 1.11083 -0.00001 -0.00377 0.00018 -0.00359 1.10724 D100 1.39246 0.00002 0.00096 0.00038 0.00134 1.39380 D101 -2.82146 0.00000 0.00120 0.00049 0.00168 -2.81978 D102 -0.76297 0.00000 0.00103 0.00048 0.00151 -0.76146 D103 -0.76877 0.00001 0.00093 0.00095 0.00188 -0.76689 D104 1.30049 0.00000 0.00117 0.00105 0.00222 1.30271 D105 -2.92421 -0.00001 0.00100 0.00105 0.00205 -2.92216 D106 -2.78430 0.00002 0.00051 0.00079 0.00130 -2.78300 D107 -0.71504 0.00001 0.00075 0.00089 0.00164 -0.71340 D108 1.34346 0.00000 0.00058 0.00089 0.00147 1.34493 D109 -2.98173 0.00000 -0.00247 -0.00190 -0.00437 -2.98610 D110 1.23439 0.00000 -0.00271 -0.00187 -0.00457 1.22982 D111 -0.86712 0.00001 -0.00203 -0.00141 -0.00344 -0.87057 D112 1.22507 0.00001 -0.00253 -0.00209 -0.00462 1.22046 D113 -0.84199 0.00000 -0.00276 -0.00205 -0.00482 -0.84681 D114 -2.94351 0.00001 -0.00209 -0.00160 -0.00369 -2.94720 D115 -0.86582 0.00000 -0.00299 -0.00206 -0.00506 -0.87088 D116 -2.93288 0.00000 -0.00323 -0.00203 -0.00526 -2.93814 D117 1.24878 0.00001 -0.00256 -0.00158 -0.00413 1.24465 D118 0.92265 0.00001 0.00083 -0.00094 -0.00011 0.92255 D119 2.99595 0.00002 0.00144 -0.00069 0.00075 2.99669 D120 -1.17966 0.00000 0.00213 -0.00160 0.00053 -1.17913 D121 3.02485 0.00000 0.00138 -0.00053 0.00085 3.02570 D122 -1.18504 0.00002 0.00199 -0.00029 0.00170 -1.18334 D123 0.92253 0.00000 0.00269 -0.00120 0.00149 0.92402 D124 -1.18214 0.00000 0.00165 -0.00039 0.00127 -1.18087 D125 0.89116 0.00001 0.00226 -0.00014 0.00212 0.89327 D126 2.99873 0.00000 0.00295 -0.00105 0.00190 3.00064 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.459208 0.001800 NO RMS Displacement 0.109554 0.001200 NO Predicted change in Energy=-6.460453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853158 -0.960314 -1.419328 2 8 0 -3.453184 1.039487 0.555324 3 8 0 -3.048051 -1.635922 -1.436921 4 8 0 -1.323423 -0.799774 -2.527598 5 6 0 -3.693230 -2.001726 -0.210663 6 1 0 -4.156343 -2.965580 -0.435657 7 6 0 -4.774352 -1.018402 0.244935 8 1 0 -5.271730 -0.594601 -0.637247 9 1 0 -5.530406 -1.604137 0.783907 10 6 0 -4.332250 0.112414 1.180348 11 1 0 -3.815125 -0.341312 2.041765 12 8 0 -1.422354 -0.570053 -0.289679 13 1 0 0.011025 0.377941 -0.303017 14 1 0 -2.646128 0.547398 0.296455 15 7 0 0.891480 0.926928 -0.269521 16 7 0 3.203549 0.907593 -0.329940 17 6 0 2.033670 0.281892 -0.406111 18 6 0 1.971906 -1.205679 -0.613735 19 1 0 2.478407 -1.461319 -1.551791 20 1 0 0.920885 -1.472408 -0.738728 21 6 0 2.583101 -1.999192 0.557078 22 1 0 2.171094 -3.012506 0.514665 23 1 0 2.244039 -1.562136 1.504805 24 6 0 4.110555 -2.092120 0.529487 25 1 0 4.440688 -2.718513 1.365872 26 1 0 4.413459 -2.613101 -0.389348 27 6 0 4.842980 -0.750168 0.592564 28 1 0 4.650782 -0.247865 1.549466 29 1 0 5.922015 -0.934817 0.542022 30 6 0 4.476416 0.203734 -0.545291 31 1 0 5.233766 0.982658 -0.648055 32 1 0 4.440332 -0.324913 -1.503516 33 6 0 3.288212 2.335556 0.011514 34 1 0 4.169862 2.468548 0.643225 35 1 0 3.441501 2.907373 -0.910881 36 6 0 2.040768 2.800649 0.745977 37 1 0 2.063005 3.888289 0.843965 38 1 0 2.019317 2.369103 1.752299 39 6 0 0.805473 2.360200 -0.023033 40 1 0 -0.109316 2.546493 0.542473 41 1 0 0.729411 2.889973 -0.979237 42 6 0 -5.527086 0.903610 1.690829 43 1 0 -6.216951 0.257513 2.242979 44 1 0 -5.194563 1.703774 2.359071 45 1 0 -6.070929 1.355234 0.853082 46 1 0 -2.940841 -2.152777 0.568823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.233967 0.000000 3 O 1.372780 3.360207 0.000000 4 O 1.238812 4.174107 2.205235 0.000000 5 C 2.435421 3.145368 1.433101 3.525459 0.000000 6 H 3.208327 4.185337 1.999708 4.134292 1.092754 7 C 3.362517 2.465103 2.487989 4.432116 1.530791 8 H 3.525909 2.720217 2.582359 4.382311 2.157229 9 H 4.334847 3.369844 3.330941 5.414034 2.126608 10 C 3.748994 1.422279 3.399403 4.861480 2.610143 11 H 4.026368 2.060853 3.790207 5.224734 2.800940 12 O 1.270434 2.725604 2.257240 2.251853 2.685668 13 H 2.551912 3.629757 3.833970 2.848951 4.403732 14 H 2.417831 0.980053 2.816562 3.397013 2.802075 15 N 3.523744 4.423702 4.842615 3.603637 5.440592 16 N 5.499648 6.716634 6.839399 5.313969 7.486249 17 C 4.204416 5.621732 5.528514 4.115918 6.168509 18 C 3.916669 5.986575 5.105165 3.832339 5.734974 19 H 4.362454 6.773311 5.530409 3.980421 6.338752 20 H 2.901856 5.207367 4.033195 2.947780 4.674301 21 C 4.966472 6.757982 5.984803 5.120035 6.323114 22 H 4.913901 6.932013 5.739612 5.134510 5.994838 23 H 5.069493 6.334691 6.055197 5.437670 6.195743 24 C 6.375323 8.186439 7.437777 6.367421 7.839328 25 H 7.103597 8.780249 8.069006 7.215652 8.316241 26 H 6.562244 8.724556 7.597790 6.385301 8.131673 27 C 6.995008 8.487084 8.195837 6.911034 8.664783 28 H 7.184884 8.265583 8.373604 7.253839 8.706126 29 H 8.018781 9.580836 9.212483 7.870017 9.703493 30 C 6.494802 8.049124 7.797239 6.210853 8.468716 31 H 7.388808 8.770088 8.721683 7.050281 9.422798 32 H 6.326045 8.270914 7.602570 5.873254 8.404642 33 C 6.272459 6.886359 7.617009 6.127361 8.222038 34 H 7.231043 7.756337 8.559903 7.135280 9.085191 35 H 6.576545 7.292149 7.939304 6.249897 8.688726 36 C 5.830613 5.772482 7.095371 5.915836 7.540339 37 H 6.630820 6.215089 7.863984 6.694271 8.302937 38 H 6.011679 5.757507 7.203441 6.287543 7.455908 39 C 4.477027 4.496103 5.728675 4.559657 6.268966 40 H 4.380336 3.667790 5.481493 4.700733 5.839345 41 H 4.657043 4.824238 5.912903 4.497308 6.639215 42 C 5.161883 2.368312 4.730503 6.194144 3.926790 43 H 5.825657 3.331377 5.212359 6.915409 4.182546 44 H 5.704266 2.593681 5.492781 6.718111 4.752712 45 H 5.321203 2.653478 4.830001 6.213844 4.249021 46 H 2.560813 3.233146 2.074039 3.746262 1.093848 6 7 8 9 10 6 H 0.000000 7 C 2.153287 0.000000 8 H 2.627978 1.097833 0.000000 9 H 2.286681 1.097812 1.762314 0.000000 10 C 3.480871 1.532709 2.164750 2.130561 0.000000 11 H 3.625029 2.146431 3.059895 2.473686 1.102418 12 O 3.637934 3.423846 3.865114 4.370126 3.330801 13 H 5.344501 5.014964 5.381919 5.984771 4.597273 14 H 3.893296 2.642673 3.011602 3.631221 1.952815 15 N 6.376499 6.012539 6.358886 6.982593 5.482053 16 N 8.317491 8.227202 8.612861 9.155949 7.726678 17 C 6.990223 6.961594 7.361422 7.885968 6.562813 18 C 6.378433 6.803264 7.269404 7.641784 6.685693 19 H 6.894090 7.485114 7.851893 8.343678 7.505083 20 H 5.300911 5.797365 6.255343 6.629850 5.812912 21 C 6.880374 7.429099 8.068312 8.126286 7.257371 22 H 6.398577 7.231074 7.910044 7.833843 7.245809 23 H 6.833735 7.151275 7.874725 7.807909 6.793892 24 C 8.368755 8.954073 9.572414 9.656655 8.750118 25 H 8.787235 9.437364 10.141723 10.050036 9.220250 26 H 8.577173 9.346724 9.896397 10.063547 9.294074 27 C 9.324866 9.627351 10.190388 10.410236 9.234414 28 H 9.428264 9.546135 10.166523 10.299619 8.997829 29 H 10.327302 10.700819 11.260833 11.474513 10.327348 30 C 9.196799 9.364550 9.781214 10.255323 8.976568 31 H 10.188614 10.245199 10.623244 11.162858 9.777988 32 H 9.056284 9.404702 9.754348 10.309429 9.184366 33 C 9.150050 8.735471 9.070795 9.689468 8.023713 34 H 10.000972 9.608144 10.008304 10.521490 8.838879 35 H 9.614815 9.178664 9.394632 10.184358 8.521517 36 C 8.546921 7.828286 8.180078 8.759352 6.930415 37 H 9.343086 8.437056 8.722880 9.371779 7.434358 38 H 8.448951 7.739591 8.225134 8.586194 6.764775 39 C 7.290666 6.528492 6.785316 7.517345 5.735579 40 H 6.907831 5.878739 6.157007 6.831854 4.915770 41 H 7.645494 6.860423 6.947871 7.905125 6.164337 42 C 4.622933 2.520188 2.780248 2.666705 1.521254 43 H 4.670067 2.775109 3.148847 2.462920 2.168487 44 H 5.539971 3.472231 3.777090 3.679159 2.159953 45 H 4.898563 2.772201 2.581018 3.009123 2.162106 46 H 1.773999 2.180247 3.052140 2.655770 2.727834 11 12 13 14 15 11 H 0.000000 12 O 3.348627 0.000000 13 H 4.544750 1.718559 0.000000 14 H 2.280891 1.757803 2.729202 0.000000 15 N 5.394683 2.755936 1.038128 3.602644 0.000000 16 N 7.513091 4.856340 3.236273 5.894135 2.312939 17 C 6.370941 3.561386 2.027547 4.739684 1.318836 18 C 6.425616 3.468434 2.539578 5.022745 2.415330 19 H 7.333254 4.195619 3.321188 5.806188 3.141063 20 H 5.607166 2.550815 2.107482 4.227860 2.444961 21 C 6.774228 4.336255 3.606397 5.822189 3.479516 22 H 6.730686 4.418757 4.102393 5.993844 4.215626 23 H 6.204208 4.200814 3.466766 5.461133 3.342618 24 C 8.256435 5.796620 4.858025 7.257694 4.485032 25 H 8.617793 6.460030 5.656423 7.876089 5.344215 26 H 8.875862 6.183906 5.323082 7.765104 4.995048 27 C 8.788068 6.329708 5.042072 7.606451 4.378379 28 H 8.480724 6.353679 5.034945 7.446300 4.338342 29 H 9.869821 7.400306 6.113692 8.698870 5.425033 30 C 8.702849 5.954794 4.475350 7.180340 3.667537 31 H 9.532599 6.844214 5.268942 7.948225 4.359110 32 H 8.984535 5.992043 4.642625 7.363338 3.960329 33 C 7.857795 5.542807 3.830292 6.204441 2.794197 34 H 8.579700 6.432440 4.749940 7.090048 3.735972 35 H 8.481197 6.011279 4.305310 6.639757 3.291826 36 C 6.770707 4.942411 3.330129 5.219790 2.421349 37 H 7.340073 5.771454 4.224776 5.799764 3.373719 38 H 6.439787 4.965219 3.496038 5.215790 2.727570 39 C 5.736853 3.690622 2.153808 3.911761 1.456853 40 H 4.931563 3.482729 2.330656 3.239185 2.069763 41 H 6.341960 4.132476 2.698825 4.302245 2.093683 42 C 2.145646 4.789877 5.909520 3.220417 6.711297 43 H 2.483515 5.485197 6.729360 4.077225 7.569053 44 H 2.487149 5.139623 5.995223 3.476509 6.674796 45 H 3.062659 5.159639 6.267522 3.562540 7.065325 46 H 2.493058 2.355386 3.984740 2.729832 4.987393 16 17 18 19 20 16 N 0.000000 17 C 1.328879 0.000000 18 C 2.462398 1.503260 0.000000 19 H 2.762335 2.132876 1.096286 0.000000 20 H 3.322961 2.103924 1.091519 1.757006 0.000000 21 C 3.101799 2.536327 1.540787 2.178898 2.172459 22 H 4.140833 3.423415 2.139529 2.602088 2.346469 23 H 3.222812 2.663887 2.165487 3.067226 2.606191 24 C 3.249547 3.290095 2.581967 2.719106 3.488038 25 H 4.189861 4.235102 3.507477 3.734145 4.286156 26 H 3.723264 3.747620 2.827077 2.534226 3.690707 27 C 2.507374 3.155111 3.147335 3.270352 4.204379 28 H 2.638510 3.309713 3.573965 3.976113 4.543949 29 H 3.397772 4.183128 4.124621 4.064442 5.190436 30 C 1.470369 2.447956 2.874665 2.788813 3.935565 31 H 2.056359 3.284847 3.928069 3.792329 4.963518 32 H 2.103803 2.713768 2.767776 2.267796 3.779968 33 C 1.470658 2.442503 3.829353 4.185208 4.546173 34 H 2.077833 3.232009 4.462164 4.808635 5.291199 35 H 2.096004 3.021578 4.377809 4.519268 5.056247 36 C 2.468465 2.769746 4.231339 4.861650 4.660205 37 H 3.400506 3.817021 5.299217 5.876266 5.704948 38 H 2.806089 3.002563 4.287124 5.079360 4.708394 39 C 2.820465 2.444295 3.798024 4.442951 3.900567 40 H 3.797654 3.258929 4.443772 5.210068 4.342161 41 H 3.236167 2.971810 4.295551 4.724463 4.373200 42 C 8.961446 7.870751 8.123731 8.955188 7.288658 43 H 9.787152 8.665508 8.795404 9.641780 7.926658 44 H 8.853980 7.868630 8.286180 9.175355 7.555342 45 H 9.360334 8.271768 8.567206 9.317056 7.708104 46 H 6.922945 5.623510 5.141062 5.860322 4.133463 21 22 23 24 25 21 C 0.000000 22 H 1.094693 0.000000 23 H 1.097346 1.757632 0.000000 24 C 1.530527 2.146821 2.171638 0.000000 25 H 2.149930 2.441729 2.486318 1.095854 0.000000 26 H 2.150073 2.450502 3.065734 1.098831 1.758593 27 C 2.582320 3.501887 2.871581 1.530117 2.152725 28 H 2.885704 3.855244 2.742575 2.175656 2.486353 29 H 3.504492 4.288000 3.853309 2.149626 2.460616 30 C 3.106886 4.096610 3.507806 2.561239 3.491897 31 H 4.167709 5.166546 4.477639 3.478859 4.287602 32 H 3.240149 4.055323 3.924847 2.713830 3.736670 33 C 4.425479 5.486609 4.302583 4.533085 5.357807 34 H 4.741934 5.835542 4.549454 4.562471 5.244156 35 H 5.192893 6.220216 5.219767 5.245686 6.150819 36 C 4.834076 5.819215 4.432949 5.316961 6.050209 37 H 5.917368 6.909493 5.493325 6.329032 7.040993 38 H 4.563815 5.524173 3.945427 5.076520 5.647672 39 C 4.743500 5.569560 4.448424 5.572431 6.398215 40 H 5.283236 6.008620 4.831687 6.270902 7.007197 41 H 5.449805 6.256952 5.318443 6.207225 7.122375 42 C 8.688314 8.716726 8.155053 10.159097 10.610462 43 H 9.239909 9.167301 8.685872 10.729130 11.100060 44 H 8.800637 8.938571 8.168766 10.214765 10.648058 45 H 9.286120 9.333950 8.835976 10.754142 11.285054 46 H 5.526090 5.184009 5.301688 7.051767 7.445960 26 27 28 29 30 26 H 0.000000 27 C 2.149223 0.000000 28 H 3.067518 1.097684 0.000000 29 H 2.441276 1.095886 1.761499 0.000000 30 C 2.821850 1.529383 2.149966 2.137359 0.000000 31 H 3.697204 2.166687 2.585179 2.359381 1.091266 32 H 2.545171 2.176354 3.061196 2.598382 1.094972 33 C 5.090783 3.503800 3.300902 4.232457 2.503303 34 H 5.191214 3.288737 2.903697 3.829253 2.576030 35 H 5.629594 4.195485 4.179855 4.798573 2.917939 36 C 6.018913 4.525951 4.092824 5.390675 3.787311 37 H 7.022376 5.413570 4.929715 6.184292 4.618499 38 H 5.927978 4.364391 3.716755 5.254684 4.000635 39 C 6.155117 5.133693 4.905217 6.111908 4.289396 40 H 6.924247 5.949431 5.610794 6.963941 5.263145 41 H 6.648609 5.713374 5.622946 6.626189 4.630792 42 C 10.747503 10.558383 10.243773 11.652532 10.274245 43 H 11.321448 11.227706 10.901560 12.315414 11.051038 44 H 10.885922 10.483065 10.069518 11.569016 10.208491 45 H 11.278904 11.118183 10.863239 12.213590 10.701770 46 H 7.430727 7.909219 7.888162 8.946193 7.861940 31 32 33 34 35 31 H 0.000000 32 H 1.752453 0.000000 33 C 2.459785 3.271207 0.000000 34 H 2.237669 3.533423 1.092727 0.000000 35 H 2.643070 3.434612 1.096031 1.771530 0.000000 36 C 3.929841 4.537319 1.520481 2.157287 2.172238 37 H 4.552201 5.377120 2.145946 2.548490 2.437607 38 H 4.244597 4.870253 2.154426 2.421730 3.066736 39 C 4.679535 4.755403 2.483101 3.431435 2.834840 40 H 5.693107 5.755897 3.445230 4.281073 3.853671 41 H 4.902729 4.937743 2.799362 3.827099 2.713008 42 C 11.012382 10.538621 9.087356 9.878123 9.550891 43 H 11.832279 11.311637 9.982275 10.739357 10.500205 44 H 10.877171 10.576690 8.824264 9.550993 9.312510 45 H 11.410010 10.902434 9.447898 10.303266 9.798318 46 H 8.839453 7.881459 7.697845 8.480818 8.278221 36 37 38 39 40 36 C 0.000000 37 H 1.092271 0.000000 38 H 1.095160 1.770566 0.000000 39 C 1.520304 2.160585 2.150650 0.000000 40 H 2.174597 2.571049 2.454837 1.091486 0.000000 41 H 2.168871 2.469650 3.065363 1.095797 1.771170 42 C 7.859003 8.199694 7.687629 6.720140 5.776679 43 H 8.769179 9.148632 8.516789 7.672715 6.740501 44 H 7.493679 7.729163 7.269862 6.488895 5.465340 45 H 8.240165 8.519233 8.202962 7.004459 6.087397 46 H 7.027393 7.849119 6.815510 5.895093 5.486472 41 42 43 44 45 41 H 0.000000 42 C 7.086511 0.000000 43 H 8.097189 1.094635 0.000000 44 H 6.902524 1.094250 1.774944 0.000000 45 H 7.208150 1.096151 1.777111 1.776936 0.000000 46 H 6.426240 4.158012 4.398318 4.812197 4.710031 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859595 -1.136910 1.139086 2 8 0 3.377387 1.407675 -0.157037 3 8 0 3.094223 -1.725753 1.022977 4 8 0 1.293602 -1.312116 2.227025 5 6 0 3.791345 -1.709502 -0.229035 6 1 0 4.309113 -2.671503 -0.253124 7 6 0 4.818659 -0.582025 -0.358434 8 1 0 5.266221 -0.386910 0.624854 9 1 0 5.623457 -0.957483 -1.003820 10 6 0 4.328729 0.734250 -0.972097 11 1 0 3.862857 0.503668 -1.944270 12 8 0 1.432795 -0.478987 0.139596 13 1 0 -0.057841 0.350215 0.349053 14 1 0 2.597117 0.820565 -0.073457 15 7 0 -0.970321 0.838842 0.428629 16 7 0 -3.277270 0.677780 0.386995 17 6 0 -2.072213 0.119643 0.339664 18 6 0 -1.921140 -1.362812 0.141436 19 1 0 -2.433306 -1.890521 0.954488 20 1 0 -0.858685 -1.595712 0.232874 21 6 0 -2.451646 -1.841134 -1.223774 22 1 0 -1.977226 -2.803931 -1.438948 23 1 0 -2.117824 -1.145597 -2.004133 24 6 0 -3.970319 -2.021221 -1.284719 25 1 0 -4.239273 -2.414323 -2.271648 26 1 0 -4.262020 -2.787599 -0.553278 27 6 0 -4.784794 -0.754484 -1.014045 28 1 0 -4.601417 -0.001768 -1.791671 29 1 0 -5.850825 -1.004482 -1.059263 30 6 0 -4.507734 -0.126436 0.352632 31 1 0 -5.315368 0.552910 0.630262 32 1 0 -4.461719 -0.892376 1.133774 33 6 0 -3.444105 2.138002 0.439466 34 1 0 -4.316606 2.389056 -0.168618 35 1 0 -3.656096 2.428965 1.474688 36 6 0 -2.211047 2.852180 -0.090988 37 1 0 -2.299961 3.922733 0.106667 38 1 0 -2.137438 2.711586 -1.174589 39 6 0 -0.969559 2.287717 0.580885 40 1 0 -0.054818 2.670010 0.124329 41 1 0 -0.950891 2.541615 1.646699 42 6 0 5.483057 1.698184 -1.201383 43 1 0 6.225983 1.264685 -1.878410 44 1 0 5.116893 2.630227 -1.642522 45 1 0 5.976301 1.934623 -0.251460 46 1 0 3.069498 -1.684275 -1.050500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579312 0.1495187 0.1331134 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.0223636057 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1678.9855539904 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01748 SCF Done: E(RwB97XD) = -959.373338437 A.U. after 12 cycles Convg = 0.6525D-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 6 -0.000228993 -0.000385393 -0.000656558 2 8 -0.000150578 0.000439317 -0.000152578 3 8 -0.000094333 0.000226598 -0.000232324 4 8 0.000227892 0.000009118 0.000092905 5 6 0.000214249 -0.000192505 0.000058124 6 1 -0.000020553 -0.000067784 -0.000082389 7 6 -0.000082361 -0.000056685 0.000240130 8 1 -0.000092503 0.000010220 -0.000145719 9 1 -0.000055658 -0.000082484 0.000023600 10 6 -0.000086137 -0.000085766 0.000068662 11 1 0.000038748 -0.000132382 0.000149026 12 8 -0.000131860 0.000502814 0.001235772 13 1 0.001075750 -0.000908599 -0.001362412 14 1 0.000199238 -0.000228647 0.000011928 15 7 -0.000708646 0.000522869 0.000797075 16 7 -0.000031308 -0.000018899 0.000294948 17 6 0.000037657 -0.000112157 -0.000228534 18 6 0.000072881 0.000155658 0.000212576 19 1 -0.000012108 0.000007721 -0.000139185 20 1 -0.000043150 -0.000049748 -0.000006381 21 6 0.000120867 -0.000012924 -0.000071222 22 1 -0.000086139 -0.000031491 -0.000034430 23 1 -0.000009367 0.000020537 0.000059734 24 6 -0.000039060 -0.000027611 0.000051061 25 1 -0.000012386 0.000004231 0.000003369 26 1 0.000015226 -0.000040561 -0.000027082 27 6 0.000014899 -0.000034229 -0.000017012 28 1 -0.000009870 -0.000000492 0.000023203 29 1 0.000003400 0.000059735 -0.000033285 30 6 -0.000053312 0.000091596 -0.000091664 31 1 0.000008336 0.000020797 -0.000005254 32 1 0.000023389 -0.000015719 -0.000010218 33 6 0.000000292 -0.000021597 -0.000092763 34 1 0.000034031 -0.000008768 0.000022533 35 1 0.000031871 0.000016613 -0.000067414 36 6 -0.000019560 -0.000001812 -0.000074649 37 1 0.000000177 0.000038790 -0.000006696 38 1 -0.000017065 -0.000004528 0.000075735 39 6 0.000051943 0.000008486 -0.000013516 40 1 -0.000039264 0.000010038 0.000080757 41 1 -0.000035128 0.000085018 -0.000085708 42 6 0.000087968 0.000026042 -0.000026757 43 1 -0.000133099 -0.000134371 0.000146530 44 1 0.000083576 0.000311140 0.000144593 45 1 -0.000130448 0.000083822 -0.000191878 46 1 -0.000019508 0.000003992 0.000063363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362412 RMS 0.000256623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000692284 RMS 0.000115580 Search for a local minimum. Step number 14 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.61D-05 DEPred=-6.46D-05 R= 5.58D-01 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.1863D-01 5.4134D-01 Trust test= 5.58D-01 RLast= 1.80D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00238 0.00405 0.00488 0.00555 0.00596 Eigenvalues --- 0.00610 0.00693 0.00766 0.00934 0.01067 Eigenvalues --- 0.01215 0.01313 0.01509 0.01647 0.01801 Eigenvalues --- 0.01958 0.02023 0.02664 0.02995 0.03307 Eigenvalues --- 0.03507 0.03678 0.03854 0.04234 0.04485 Eigenvalues --- 0.04534 0.04668 0.04682 0.04734 0.04766 Eigenvalues --- 0.04796 0.04990 0.05237 0.05317 0.05413 Eigenvalues --- 0.05659 0.05722 0.05728 0.05886 0.05943 Eigenvalues --- 0.06079 0.06135 0.06462 0.07200 0.07234 Eigenvalues --- 0.07715 0.07848 0.08074 0.08518 0.08583 Eigenvalues --- 0.08644 0.08733 0.09047 0.09079 0.09315 Eigenvalues --- 0.09428 0.09506 0.09634 0.09822 0.10710 Eigenvalues --- 0.11857 0.12058 0.12472 0.12626 0.12693 Eigenvalues --- 0.13780 0.14227 0.15982 0.16001 0.16060 Eigenvalues --- 0.16218 0.17015 0.17130 0.19398 0.19480 Eigenvalues --- 0.20145 0.20344 0.20836 0.21791 0.22430 Eigenvalues --- 0.23103 0.23474 0.25077 0.25807 0.27240 Eigenvalues --- 0.27408 0.28799 0.28977 0.29055 0.29195 Eigenvalues --- 0.29452 0.29706 0.30197 0.30588 0.31623 Eigenvalues --- 0.33282 0.33666 0.33800 0.33891 0.33934 Eigenvalues --- 0.33937 0.33968 0.34033 0.34081 0.34120 Eigenvalues --- 0.34132 0.34141 0.34146 0.34172 0.34219 Eigenvalues --- 0.34238 0.34253 0.34281 0.34430 0.34475 Eigenvalues --- 0.34507 0.34538 0.34612 0.34639 0.34781 Eigenvalues --- 0.34852 0.36666 0.40178 0.42318 0.46909 Eigenvalues --- 0.50301 0.52000 0.54829 0.59345 0.75216 Eigenvalues --- 0.78337 1.015831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34211175D-05. DIIS coeffs: 0.71736 0.06802 0.52958 -0.06222 -0.25275 Iteration 1 RMS(Cart)= 0.10950523 RMS(Int)= 0.00225862 Iteration 2 RMS(Cart)= 0.01385073 RMS(Int)= 0.00003223 Iteration 3 RMS(Cart)= 0.00008513 RMS(Int)= 0.00000174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59418 0.00013 0.00071 -0.00025 0.00046 2.59463 R2 2.34102 0.00002 0.00058 -0.00022 0.00036 2.34138 R3 2.40077 0.00069 -0.00051 0.00064 0.00013 2.40090 R4 2.68772 0.00024 0.00012 0.00047 0.00059 2.68831 R5 1.85203 0.00034 0.00016 0.00023 0.00040 1.85243 R6 2.70817 0.00026 0.00047 -0.00002 0.00045 2.70861 R7 2.06501 0.00008 0.00018 0.00002 0.00021 2.06521 R8 2.89278 0.00033 0.00057 0.00015 0.00072 2.89350 R9 2.06707 0.00002 0.00022 -0.00005 0.00018 2.06725 R10 2.07460 0.00017 0.00031 -0.00003 0.00028 2.07488 R11 2.07456 0.00009 0.00014 -0.00001 0.00013 2.07470 R12 2.89640 0.00022 0.00051 0.00012 0.00063 2.89703 R13 2.08327 0.00019 0.00038 -0.00003 0.00035 2.08362 R14 2.87475 0.00024 0.00026 0.00028 0.00055 2.87530 R15 3.24761 0.00016 0.01639 -0.00633 0.01006 3.25767 R16 3.32177 0.00007 0.00150 -0.00092 0.00059 3.32236 R17 1.96178 -0.00024 -0.00251 0.00140 -0.00110 1.96067 R18 2.49224 0.00004 0.00025 0.00031 0.00056 2.49280 R19 2.75305 0.00011 0.00015 0.00018 0.00032 2.75338 R20 2.51122 -0.00003 -0.00045 0.00024 -0.00020 2.51102 R21 2.77859 -0.00003 0.00005 -0.00003 0.00003 2.77862 R22 2.77914 -0.00003 0.00008 -0.00018 -0.00009 2.77905 R23 2.84075 -0.00009 -0.00040 -0.00017 -0.00057 2.84018 R24 2.07168 0.00011 0.00019 -0.00003 0.00016 2.07184 R25 2.06267 0.00005 0.00028 -0.00059 -0.00031 2.06236 R26 2.91167 -0.00003 0.00005 -0.00005 -0.00001 2.91166 R27 2.06867 0.00007 0.00011 0.00005 0.00016 2.06883 R28 2.07368 0.00006 0.00004 0.00010 0.00014 2.07382 R29 2.89228 -0.00001 0.00012 -0.00010 0.00002 2.89229 R30 2.07086 0.00000 -0.00004 0.00004 0.00000 2.07086 R31 2.07649 0.00005 0.00001 0.00007 0.00007 2.07656 R32 2.89150 0.00009 0.00024 0.00001 0.00024 2.89175 R33 2.07432 0.00002 0.00005 -0.00002 0.00003 2.07435 R34 2.07092 -0.00001 0.00003 0.00001 0.00005 2.07097 R35 2.89012 0.00004 0.00012 0.00007 0.00018 2.89030 R36 2.06219 0.00002 0.00002 -0.00001 0.00002 2.06221 R37 2.06920 0.00001 0.00005 0.00002 0.00007 2.06927 R38 2.06495 0.00005 0.00003 0.00003 0.00007 2.06502 R39 2.07120 0.00006 0.00001 -0.00004 -0.00003 2.07117 R40 2.87329 0.00003 0.00010 -0.00021 -0.00011 2.87318 R41 2.06409 0.00004 0.00007 0.00001 0.00007 2.06417 R42 2.06955 0.00008 0.00008 0.00011 0.00018 2.06974 R43 2.87296 0.00004 0.00004 0.00002 0.00006 2.87302 R44 2.06261 0.00008 0.00006 0.00004 0.00010 2.06271 R45 2.07076 0.00011 0.00012 0.00004 0.00016 2.07092 R46 2.06856 0.00024 0.00047 0.00007 0.00054 2.06910 R47 2.06783 0.00034 0.00063 0.00002 0.00065 2.06848 R48 2.07143 0.00025 0.00059 -0.00019 0.00040 2.07183 A1 2.00923 0.00014 -0.00038 0.00077 0.00039 2.00962 A2 2.04624 0.00024 0.00107 -0.00031 0.00075 2.04700 A3 2.22770 -0.00038 -0.00070 -0.00045 -0.00115 2.22655 A4 1.87314 -0.00023 -0.00009 0.00059 0.00050 1.87364 A5 2.10194 0.00004 -0.00035 -0.00022 -0.00058 2.10136 A6 1.81292 0.00004 0.00020 -0.00037 -0.00018 1.81274 A7 1.99177 -0.00017 -0.00033 -0.00012 -0.00045 1.99132 A8 1.91276 0.00006 -0.00040 0.00050 0.00010 1.91287 A9 1.90557 0.00002 -0.00006 -0.00029 -0.00035 1.90523 A10 1.89276 0.00000 0.00003 0.00011 0.00014 1.89290 A11 1.94164 0.00005 0.00055 0.00014 0.00069 1.94233 A12 1.90581 -0.00008 -0.00023 -0.00062 -0.00084 1.90497 A13 1.86479 0.00002 0.00037 -0.00014 0.00023 1.86502 A14 2.03964 0.00002 0.00035 0.00035 0.00069 2.04033 A15 1.86342 -0.00001 0.00016 -0.00041 -0.00026 1.86316 A16 1.91377 -0.00002 -0.00057 -0.00040 -0.00097 1.91279 A17 1.86781 0.00008 -0.00005 0.00120 0.00116 1.86897 A18 1.97250 -0.00018 -0.00033 -0.00042 -0.00075 1.97175 A19 1.89835 0.00007 0.00076 -0.00051 0.00025 1.89860 A20 1.86911 -0.00007 -0.00051 0.00023 -0.00028 1.86883 A21 1.88445 -0.00004 -0.00061 0.00026 -0.00035 1.88410 A22 1.94117 0.00024 0.00004 0.00035 0.00040 1.94157 A23 1.89682 -0.00003 0.00072 0.00008 0.00080 1.89762 A24 2.03239 -0.00061 0.00182 -0.00493 -0.00310 2.02929 A25 3.09343 -0.00025 0.00809 -0.00265 0.00544 3.09887 A26 2.06296 -0.00002 -0.00055 0.00250 0.00196 2.06492 A27 2.06650 0.00002 0.00032 -0.00212 -0.00179 2.06471 A28 2.15296 -0.00001 0.00035 -0.00052 -0.00017 2.15279 A29 2.12741 -0.00002 -0.00030 -0.00030 -0.00060 2.12681 A30 2.11901 0.00006 0.00045 0.00020 0.00066 2.11967 A31 2.03641 -0.00004 -0.00017 0.00011 -0.00006 2.03635 A32 2.12493 -0.00002 -0.00043 0.00006 -0.00037 2.12457 A33 2.05185 0.00001 0.00007 0.00122 0.00128 2.05313 A34 2.10601 0.00001 0.00035 -0.00128 -0.00092 2.10508 A35 1.90705 -0.00006 -0.00022 -0.00061 -0.00083 1.90622 A36 1.87255 -0.00002 0.00048 0.00021 0.00068 1.87323 A37 1.96967 0.00011 -0.00061 0.00066 0.00005 1.96972 A38 1.86493 -0.00001 -0.00109 -0.00068 -0.00177 1.86315 A39 1.92500 0.00000 0.00015 -0.00017 -0.00002 1.92497 A40 1.92104 -0.00003 0.00127 0.00053 0.00179 1.92283 A41 1.87337 -0.00004 0.00010 -0.00039 -0.00029 1.87308 A42 1.90560 0.00001 0.00011 0.00011 0.00022 1.90582 A43 1.99704 -0.00001 -0.00031 0.00008 -0.00022 1.99681 A44 1.86069 0.00000 -0.00003 -0.00003 -0.00007 1.86062 A45 1.89517 0.00005 0.00017 0.00024 0.00041 1.89558 A46 1.92636 0.00000 -0.00001 -0.00003 -0.00004 1.92631 A47 1.89821 0.00000 -0.00014 0.00043 0.00029 1.89850 A48 1.89544 0.00001 -0.00007 0.00005 -0.00002 1.89542 A49 2.00834 -0.00004 0.00036 -0.00043 -0.00007 2.00828 A50 1.85892 -0.00001 -0.00008 -0.00011 -0.00018 1.85873 A51 1.90249 0.00003 -0.00011 -0.00002 -0.00013 1.90236 A52 1.89477 0.00000 0.00000 0.00009 0.00009 1.89487 A53 1.93206 -0.00001 0.00024 -0.00003 0.00021 1.93226 A54 1.89826 0.00004 0.00000 0.00018 0.00019 1.89844 A55 1.98408 -0.00002 0.00031 0.00013 0.00044 1.98451 A56 1.86472 0.00000 0.00001 0.00009 0.00011 1.86482 A57 1.89779 0.00003 -0.00027 -0.00022 -0.00049 1.89730 A58 1.88260 -0.00004 -0.00033 -0.00015 -0.00048 1.88212 A59 1.97914 0.00005 -0.00061 0.00047 -0.00014 1.97900 A60 1.84720 -0.00004 -0.00002 0.00002 0.00000 1.84720 A61 1.90790 0.00002 0.00041 -0.00002 0.00039 1.90829 A62 1.92721 0.00003 0.00000 -0.00013 -0.00013 1.92708 A63 1.93676 -0.00007 0.00009 -0.00028 -0.00019 1.93658 A64 1.85988 0.00001 0.00018 -0.00008 0.00009 1.85997 A65 1.87428 -0.00001 -0.00013 0.00001 -0.00012 1.87416 A66 1.89571 -0.00001 -0.00009 0.00043 0.00034 1.89605 A67 1.94113 -0.00001 0.00021 -0.00023 -0.00002 1.94111 A68 1.88618 0.00000 0.00006 -0.00014 -0.00007 1.88611 A69 1.92353 0.00002 -0.00018 0.00002 -0.00017 1.92337 A70 1.94086 0.00000 0.00012 -0.00008 0.00004 1.94091 A71 1.90839 0.00000 -0.00032 0.00001 -0.00031 1.90808 A72 1.91707 0.00000 0.00041 -0.00005 0.00036 1.91744 A73 1.91099 0.00001 0.00019 -0.00012 0.00007 1.91105 A74 1.88635 -0.00001 -0.00003 -0.00006 -0.00009 1.88626 A75 1.92880 0.00000 -0.00028 0.00002 -0.00027 1.92853 A76 1.91210 -0.00001 0.00003 0.00020 0.00024 1.91234 A77 1.89931 -0.00003 -0.00045 0.00083 0.00038 1.89969 A78 1.88079 0.00002 0.00008 -0.00033 -0.00025 1.88054 A79 1.90932 0.00003 0.00010 0.00031 0.00040 1.90972 A80 1.94924 -0.00004 -0.00012 -0.00033 -0.00045 1.94879 A81 1.93663 0.00002 0.00024 -0.00011 0.00014 1.93676 A82 1.88748 0.00000 0.00016 -0.00037 -0.00022 1.88726 A83 1.93615 0.00000 -0.00008 0.00030 0.00023 1.93638 A84 1.92470 0.00004 0.00021 0.00013 0.00034 1.92504 A85 1.92570 -0.00002 0.00029 -0.00017 0.00012 1.92583 A86 1.89134 0.00000 -0.00009 0.00006 -0.00003 1.89131 A87 1.89232 0.00001 0.00018 -0.00020 -0.00002 1.89230 A88 1.89253 -0.00003 -0.00053 -0.00013 -0.00066 1.89187 D1 3.03281 0.00011 -0.00070 0.00334 0.00263 3.03544 D2 -0.11400 0.00014 -0.00237 0.00384 0.00147 -0.11253 D3 -3.06160 0.00026 -0.00939 0.01150 0.00211 -3.05949 D4 0.07403 0.00030 -0.01129 0.01208 0.00079 0.07482 D5 -1.08462 0.00006 0.00121 -0.00247 -0.00126 -1.08589 D6 1.00791 -0.00004 0.00075 -0.00276 -0.00200 1.00591 D7 3.05488 -0.00008 0.00173 -0.00281 -0.00108 3.05379 D8 -2.52757 0.00007 0.00324 0.00113 0.00437 -2.52320 D9 1.68259 0.00012 0.00335 0.00179 0.00514 1.68773 D10 -0.50798 0.00013 0.00319 0.00129 0.00448 -0.50350 D11 0.58940 0.00002 -0.00062 0.00683 0.00621 0.59561 D12 2.59865 -0.00002 -0.00036 0.00597 0.00561 2.60426 D13 -1.59460 0.00011 0.00009 0.00764 0.00773 -1.58688 D14 -1.43021 0.00006 -0.00063 0.00757 0.00693 -1.42328 D15 0.57904 0.00002 -0.00037 0.00670 0.00634 0.58538 D16 2.66897 0.00014 0.00008 0.00837 0.00845 2.67742 D17 2.76465 0.00001 -0.00097 0.00753 0.00656 2.77121 D18 -1.50928 -0.00003 -0.00070 0.00666 0.00596 -1.50332 D19 0.58065 0.00010 -0.00026 0.00834 0.00807 0.58873 D20 1.16348 -0.00012 -0.00421 -0.00663 -0.01084 1.15264 D21 -0.93701 -0.00008 -0.00454 -0.00591 -0.01045 -0.94746 D22 -3.01662 -0.00016 -0.00507 -0.00637 -0.01144 -3.02807 D23 -1.01652 0.00000 -0.00367 -0.00571 -0.00939 -1.02590 D24 -3.11701 0.00004 -0.00400 -0.00499 -0.00899 -3.12600 D25 1.08656 -0.00005 -0.00453 -0.00546 -0.00999 1.07657 D26 -3.03139 -0.00002 -0.00354 -0.00567 -0.00922 -3.04060 D27 1.15131 0.00002 -0.00387 -0.00495 -0.00882 1.14248 D28 -0.92831 -0.00007 -0.00440 -0.00542 -0.00982 -0.93813 D29 -3.07749 -0.00003 -0.00110 0.00414 0.00304 -3.07445 D30 -0.98198 0.00000 -0.00113 0.00450 0.00336 -0.97862 D31 1.10830 -0.00003 -0.00147 0.00430 0.00283 1.11113 D32 1.04268 0.00008 -0.00037 0.00428 0.00391 1.04659 D33 3.13819 0.00011 -0.00040 0.00464 0.00424 -3.14076 D34 -1.05471 0.00009 -0.00074 0.00444 0.00371 -1.05101 D35 -1.02952 0.00000 -0.00011 0.00370 0.00360 -1.02592 D36 1.06599 0.00003 -0.00013 0.00406 0.00392 1.06991 D37 -3.12691 0.00000 -0.00047 0.00386 0.00339 -3.12352 D38 -2.47470 0.00064 0.06594 0.00440 0.07034 -2.40436 D39 1.11620 0.00039 0.07355 -0.00527 0.06828 1.18447 D40 -1.98480 0.00036 0.06975 -0.00148 0.06827 -1.91653 D41 -3.10177 0.00003 -0.00125 0.00270 0.00145 -3.10032 D42 0.00970 0.00005 -0.00165 0.00275 0.00110 0.01079 D43 -0.00293 0.00006 0.00275 -0.00133 0.00142 -0.00151 D44 3.10854 0.00008 0.00235 -0.00128 0.00107 3.10961 D45 2.58107 -0.00001 0.00179 -0.00209 -0.00031 2.58076 D46 0.46451 0.00004 0.00215 -0.00198 0.00016 0.46467 D47 -1.58367 0.00001 0.00187 -0.00152 0.00035 -1.58332 D48 -0.51769 -0.00004 -0.00221 0.00184 -0.00037 -0.51806 D49 -2.63425 0.00001 -0.00184 0.00195 0.00010 -2.63415 D50 1.60076 -0.00002 -0.00213 0.00241 0.00028 1.60105 D51 -3.08972 0.00003 -0.00176 0.00026 -0.00150 -3.09122 D52 0.08292 0.00001 -0.00133 0.00016 -0.00117 0.08174 D53 0.08154 -0.00002 -0.00099 -0.00056 -0.00155 0.07999 D54 -3.02900 -0.00005 -0.00057 -0.00065 -0.00122 -3.03023 D55 -1.24445 0.00004 0.00030 -0.00079 -0.00049 -1.24494 D56 2.92354 0.00000 0.00068 -0.00093 -0.00025 2.92330 D57 0.92655 0.00000 0.00030 -0.00084 -0.00054 0.92601 D58 1.86881 0.00009 -0.00041 -0.00001 -0.00043 1.86838 D59 -0.24639 0.00005 -0.00004 -0.00015 -0.00018 -0.24658 D60 -2.24338 0.00006 -0.00042 -0.00006 -0.00048 -2.24386 D61 2.48476 0.00001 -0.00107 0.00138 0.00030 2.48507 D62 -1.76258 0.00000 -0.00112 0.00145 0.00033 -1.76225 D63 0.37887 -0.00001 -0.00089 0.00149 0.00060 0.37947 D64 -0.62864 -0.00004 -0.00034 0.00061 0.00027 -0.62837 D65 1.40721 -0.00006 -0.00039 0.00068 0.00029 1.40750 D66 -2.73453 -0.00006 -0.00016 0.00072 0.00056 -2.73397 D67 2.13872 -0.00008 0.00280 0.00092 0.00372 2.14243 D68 0.12295 -0.00003 0.00394 0.00192 0.00586 0.12881 D69 -1.99606 -0.00005 0.00241 0.00071 0.00312 -1.99294 D70 -1.03266 -0.00006 0.00239 0.00099 0.00338 -1.02928 D71 -3.04842 -0.00001 0.00353 0.00200 0.00552 -3.04290 D72 1.11576 -0.00003 0.00199 0.00079 0.00278 1.11853 D73 2.77467 -0.00002 -0.00010 -0.00125 -0.00135 2.77332 D74 0.76418 0.00000 -0.00017 -0.00106 -0.00123 0.76296 D75 -1.40436 0.00001 -0.00001 -0.00117 -0.00118 -1.40553 D76 -1.37012 -0.00002 -0.00071 -0.00169 -0.00240 -1.37252 D77 2.90258 0.00000 -0.00078 -0.00150 -0.00228 2.90030 D78 0.73405 0.00001 -0.00062 -0.00161 -0.00223 0.73182 D79 0.68337 -0.00004 -0.00118 -0.00231 -0.00350 0.67987 D80 -1.32712 -0.00002 -0.00125 -0.00212 -0.00337 -1.33049 D81 2.78753 -0.00002 -0.00109 -0.00223 -0.00333 2.78420 D82 -3.08708 0.00000 -0.00112 -0.00100 -0.00212 -3.08920 D83 -1.07075 -0.00001 -0.00132 -0.00087 -0.00219 -1.07295 D84 1.05658 -0.00002 -0.00112 -0.00101 -0.00213 1.05445 D85 -0.99505 -0.00002 -0.00108 -0.00127 -0.00235 -0.99740 D86 1.02128 -0.00003 -0.00128 -0.00114 -0.00242 1.01886 D87 -3.13458 -0.00004 -0.00108 -0.00128 -0.00235 -3.13693 D88 1.03866 0.00000 -0.00102 -0.00119 -0.00221 1.03645 D89 3.05499 0.00000 -0.00122 -0.00106 -0.00228 3.05271 D90 -1.10087 -0.00002 -0.00102 -0.00119 -0.00222 -1.10308 D91 1.12152 0.00000 0.00066 0.00096 0.00162 1.12314 D92 -3.11802 0.00002 0.00082 0.00116 0.00198 -3.11604 D93 -1.02045 -0.00001 0.00061 0.00118 0.00179 -1.01866 D94 -1.01571 0.00000 0.00068 0.00071 0.00139 -1.01432 D95 1.02794 0.00002 0.00083 0.00092 0.00175 1.02968 D96 3.12550 -0.00001 0.00062 0.00094 0.00156 3.12706 D97 -3.03398 -0.00001 0.00083 0.00080 0.00162 -3.03235 D98 -0.99033 0.00001 0.00098 0.00100 0.00198 -0.98834 D99 1.10724 -0.00002 0.00077 0.00102 0.00179 1.10903 D100 1.39380 0.00001 0.00002 0.00040 0.00042 1.39422 D101 -2.81978 0.00001 -0.00042 0.00065 0.00023 -2.81955 D102 -0.76146 -0.00001 -0.00014 0.00029 0.00015 -0.76131 D103 -0.76689 0.00001 -0.00031 0.00052 0.00021 -0.76668 D104 1.30271 0.00001 -0.00074 0.00077 0.00003 1.30273 D105 -2.92216 0.00000 -0.00046 0.00041 -0.00005 -2.92221 D106 -2.78300 0.00002 -0.00001 0.00061 0.00059 -2.78240 D107 -0.71340 0.00002 -0.00044 0.00085 0.00041 -0.71299 D108 1.34493 0.00001 -0.00017 0.00050 0.00033 1.34526 D109 -2.98610 0.00000 0.00150 -0.00049 0.00100 -2.98509 D110 1.22982 0.00000 0.00148 -0.00039 0.00109 1.23091 D111 -0.87057 0.00001 0.00106 -0.00054 0.00052 -0.87005 D112 1.22046 0.00000 0.00165 -0.00037 0.00127 1.22173 D113 -0.84681 0.00001 0.00163 -0.00027 0.00136 -0.84545 D114 -2.94720 0.00001 0.00122 -0.00042 0.00079 -2.94641 D115 -0.87088 -0.00001 0.00161 -0.00016 0.00145 -0.86943 D116 -2.93814 -0.00001 0.00159 -0.00006 0.00153 -2.93661 D117 1.24465 0.00000 0.00118 -0.00021 0.00097 1.24562 D118 0.92255 0.00000 0.00016 -0.00063 -0.00047 0.92207 D119 2.99669 -0.00001 -0.00011 -0.00070 -0.00081 2.99588 D120 -1.17913 -0.00003 0.00017 -0.00148 -0.00130 -1.18043 D121 3.02570 0.00001 -0.00030 -0.00069 -0.00099 3.02471 D122 -1.18334 -0.00001 -0.00056 -0.00076 -0.00133 -1.18467 D123 0.92402 -0.00002 -0.00028 -0.00154 -0.00182 0.92220 D124 -1.18087 0.00000 -0.00049 -0.00063 -0.00111 -1.18198 D125 0.89327 -0.00002 -0.00075 -0.00070 -0.00145 0.89182 D126 3.00064 -0.00003 -0.00047 -0.00147 -0.00194 2.99869 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.509641 0.001800 NO RMS Displacement 0.122127 0.001200 NO Predicted change in Energy=-4.599671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799692 -1.082401 -1.270393 2 8 0 -3.496561 1.057918 0.443451 3 8 0 -2.991133 -1.764595 -1.286765 4 8 0 -1.222552 -1.004617 -2.364005 5 6 0 -3.688837 -2.035166 -0.064287 6 1 0 -4.135372 -3.018805 -0.229845 7 6 0 -4.796269 -1.028524 0.259371 8 1 0 -5.259462 -0.689394 -0.676578 9 1 0 -5.569739 -1.574033 0.815707 10 6 0 -4.403194 0.186124 1.108098 11 1 0 -3.927457 -0.184040 2.031345 12 8 0 -1.418950 -0.601885 -0.157595 13 1 0 0.014372 0.355349 -0.190227 14 1 0 -2.676010 0.550120 0.270952 15 7 0 0.890147 0.911411 -0.172577 16 7 0 3.198174 0.921755 -0.321788 17 6 0 2.033166 0.284963 -0.375514 18 6 0 1.980979 -1.194864 -0.632952 19 1 0 2.457519 -1.410579 -1.596491 20 1 0 0.929774 -1.470475 -0.733244 21 6 0 2.642261 -2.020869 0.487064 22 1 0 2.239261 -3.036824 0.424104 23 1 0 2.333201 -1.620676 1.461055 24 6 0 4.168616 -2.094740 0.401494 25 1 0 4.535916 -2.743727 1.204489 26 1 0 4.443449 -2.582328 -0.544150 27 6 0 4.888439 -0.746762 0.481884 28 1 0 4.727253 -0.278422 1.461485 29 1 0 5.966753 -0.916409 0.384524 30 6 0 4.469095 0.240225 -0.608676 31 1 0 5.213971 1.030843 -0.713388 32 1 0 4.402321 -0.256790 -1.582106 33 6 0 3.281218 2.338235 0.064713 34 1 0 4.185007 2.459883 0.666788 35 1 0 3.393286 2.942833 -0.842562 36 6 0 2.058284 2.763775 0.861601 37 1 0 2.072826 3.847848 0.994693 38 1 0 2.080248 2.299339 1.853269 39 6 0 0.798841 2.334575 0.126065 40 1 0 -0.094978 2.490531 0.732875 41 1 0 0.679421 2.895851 -0.807565 42 6 0 -5.623300 1.013353 1.485101 43 1 0 -6.336947 0.417254 2.063223 44 1 0 -5.325218 1.875983 2.089381 45 1 0 -6.128344 1.380213 0.583792 46 1 0 -2.971502 -2.114428 0.757818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.224530 0.000000 3 O 1.373022 3.348983 0.000000 4 O 1.239003 4.160166 2.205876 0.000000 5 C 2.435431 3.140372 1.433336 3.526088 0.000000 6 H 3.207461 4.181038 1.999852 4.134745 1.092863 7 C 3.364900 2.465029 2.488143 4.433298 1.531172 8 H 3.532291 2.723121 2.583351 4.386732 2.157051 9 H 4.336678 3.371024 3.332554 5.415980 2.127164 10 C 3.747613 1.422591 3.396262 4.856939 2.611307 11 H 4.029381 2.061441 3.792719 5.225798 2.806294 12 O 1.270504 2.726293 2.258025 2.251447 2.686147 13 H 2.554352 3.636180 3.837918 2.846894 4.409556 14 H 2.410146 0.980264 2.807791 3.387145 2.796768 15 N 3.523594 4.432174 4.844249 3.596806 5.446204 16 N 5.467646 6.739704 6.815803 5.236829 7.499374 17 C 4.166688 5.643230 5.502240 4.027010 6.182328 18 C 3.835681 6.019727 5.047173 3.646278 5.759887 19 H 4.282276 6.760615 5.468918 3.781111 6.365175 20 H 2.808757 5.231618 3.970692 2.740239 4.700845 21 C 4.868298 6.867748 5.911621 4.908986 6.355076 22 H 4.796273 7.047478 5.648244 4.887491 6.031931 23 H 4.983107 6.495884 5.993309 5.258706 6.226027 24 C 6.280186 8.288303 7.363506 6.156382 7.871472 25 H 7.001784 8.919214 7.988836 6.994184 8.352150 26 H 6.461735 8.790365 7.516194 6.156672 8.164786 27 C 6.922010 8.577096 8.139518 6.746094 8.690682 28 H 7.121134 8.393647 8.326767 7.110689 8.731820 29 H 7.942542 9.667252 9.151849 7.697292 9.730543 30 C 6.440877 8.076341 7.754618 6.084871 8.486791 31 H 7.346259 8.787058 8.687172 6.949565 9.438312 32 H 6.264484 8.259763 7.551415 5.727985 8.422187 33 C 6.268884 6.908035 7.615910 6.112060 8.229517 34 H 7.219215 7.811650 8.553336 7.101420 9.096007 35 H 6.584267 7.257874 7.944684 6.261239 8.691528 36 C 5.849995 5.825899 7.114648 5.947201 7.544302 37 H 6.665911 6.253452 7.896091 6.759201 8.302293 38 H 6.020579 5.884685 7.217637 6.293649 7.466411 39 C 4.514221 4.492334 5.758749 4.629977 6.266588 40 H 4.436775 3.702285 5.529263 4.803972 5.833800 41 H 4.710275 4.730947 5.951668 4.610169 6.629409 42 C 5.157995 2.368552 4.725309 6.185015 3.928896 43 H 5.826547 3.331952 5.213191 6.912244 4.189648 44 H 5.698197 2.592740 5.486358 6.705399 4.755325 45 H 5.314104 2.655156 4.819845 6.200301 4.246884 46 H 2.559660 3.230835 2.074388 3.746503 1.093941 6 7 8 9 10 6 H 0.000000 7 C 2.153447 0.000000 8 H 2.624749 1.097979 0.000000 9 H 2.288658 1.097882 1.762320 0.000000 10 C 3.483302 1.533041 2.164439 2.131776 0.000000 11 H 3.632094 2.146598 3.059816 2.471224 1.102603 12 O 3.636712 3.429601 3.876408 4.372807 3.335964 13 H 5.348538 5.025884 5.398274 5.993056 4.607514 14 H 3.888157 2.643435 3.018018 3.630764 1.953579 15 N 6.380103 6.023724 6.374503 6.991728 5.494145 16 N 8.325705 8.249391 8.617035 9.186901 7.769590 17 C 6.999068 6.983516 7.363588 7.917009 6.605876 18 C 6.395233 6.837762 7.258194 7.697774 6.759885 19 H 6.922450 7.497174 7.805007 8.383453 7.545439 20 H 5.320379 5.828221 6.238585 6.682338 5.880086 21 C 6.888116 7.507883 8.097167 8.230712 7.409112 22 H 6.408113 7.318407 7.934278 7.954470 7.414678 23 H 6.830545 7.254242 7.942625 7.929383 6.983418 24 C 8.379063 9.029185 9.593013 9.761059 8.898178 25 H 8.793419 9.535451 10.183719 10.180550 9.407497 26 H 8.595666 9.403847 9.886719 10.155285 9.415803 27 C 9.332626 9.691360 10.213972 10.496157 9.359320 28 H 9.429550 9.628353 10.221286 10.398254 9.149084 29 H 10.336849 10.764333 11.278536 11.563263 10.453466 30 C 9.208781 9.392029 9.773108 10.300417 9.037022 31 H 10.200180 10.266068 10.613829 11.198746 9.824522 32 H 9.074665 9.412793 9.713763 10.340533 9.217943 33 C 9.153712 8.753214 9.091714 9.706146 8.048008 34 H 10.002433 9.643562 10.045923 10.556975 8.895051 35 H 9.622746 9.168138 9.385664 10.172894 8.496448 36 C 8.543469 7.856787 8.236491 8.775273 6.961016 37 H 9.337674 8.456014 8.783062 9.372174 7.440426 38 H 8.441324 7.803952 8.318894 8.637236 6.859736 39 C 7.289157 6.529430 6.818480 7.504108 5.713266 40 H 6.899594 5.891527 6.226586 6.819131 4.900185 41 H 7.648474 6.820722 6.938405 7.852826 6.070038 42 C 4.627448 2.521043 2.775714 2.673111 1.521544 43 H 4.680983 2.778102 3.145180 2.471867 2.169121 44 H 5.545584 3.473455 3.773065 3.685735 2.160710 45 H 4.897480 2.771587 2.574250 3.015525 2.162612 46 H 1.774251 2.181148 3.053355 2.654471 2.732211 11 12 13 14 15 11 H 0.000000 12 O 3.355393 0.000000 13 H 4.556790 1.723884 0.000000 14 H 2.281248 1.758116 2.736564 0.000000 15 N 5.409860 2.760836 1.037544 3.611748 0.000000 16 N 7.585159 4.864799 3.236467 5.915699 2.312869 17 C 6.445305 3.570867 2.028500 4.760732 1.319133 18 C 6.559714 3.483834 2.542971 5.054657 2.416248 19 H 7.445368 4.213243 3.326416 5.803862 3.142583 20 H 5.735029 2.569498 2.113400 4.253574 2.447305 21 C 6.994278 4.350003 3.607066 5.911066 3.478979 22 H 6.982120 4.432810 4.102970 6.086831 4.214819 23 H 6.448642 4.211484 3.465309 5.587566 3.341051 24 C 8.476650 5.810516 4.859095 7.339022 4.484960 25 H 8.880561 6.473267 5.656311 7.983283 5.343031 26 H 9.080585 6.199944 5.326530 7.820699 4.997023 27 C 8.968696 6.341378 5.042113 7.677714 4.377693 28 H 8.673963 6.364106 5.033990 7.544014 4.336963 29 H 10.057026 7.412248 6.113799 8.767039 5.424318 30 C 8.812026 5.965040 4.475814 7.205714 3.667363 31 H 9.621601 6.853491 5.269328 7.965665 4.359151 32 H 9.080062 6.002959 4.643935 7.361230 3.960661 33 C 7.886349 5.548451 3.830028 6.223219 2.794522 34 H 8.640857 6.438817 4.749498 7.132842 3.736095 35 H 8.463448 6.015964 4.305540 6.618259 3.292607 36 C 6.773994 4.945461 3.329329 5.259532 2.421842 37 H 7.303024 5.772383 4.223603 5.826685 3.374006 38 H 6.503183 4.970419 3.496115 5.309001 2.728872 39 C 5.684312 3.690780 2.152387 3.908947 1.457024 40 H 4.850489 3.479781 2.328750 3.261946 2.069766 41 H 6.226432 4.130349 2.697693 4.233742 2.094186 42 C 2.146629 4.794164 5.918027 3.221064 6.721850 43 H 2.483589 5.491573 6.739520 4.078277 7.581153 44 H 2.490141 5.142729 6.001681 3.476046 6.684132 45 H 3.063692 5.163019 6.275542 3.564482 7.074679 46 H 2.502423 2.352910 3.989239 2.724733 4.993362 16 17 18 19 20 16 N 0.000000 17 C 1.328772 0.000000 18 C 2.461394 1.502959 0.000000 19 H 2.759206 2.132070 1.096372 0.000000 20 H 3.322304 2.104046 1.091354 1.755787 0.000000 21 C 3.101986 2.536119 1.540784 2.178941 2.173637 22 H 4.140799 3.422883 2.139368 2.602905 2.346840 23 H 3.223455 2.663544 2.165697 3.067277 2.609045 24 C 3.250251 3.290422 2.581785 2.718064 3.488185 25 H 4.189849 4.234753 3.507545 3.733967 4.287218 26 H 3.725420 3.749569 2.827845 2.534628 3.690242 27 C 2.507355 3.154706 3.145946 3.266446 4.203728 28 H 2.637909 3.309089 3.573311 3.972995 4.545181 29 H 3.397462 4.182590 4.123008 4.059969 5.189177 30 C 1.470384 2.447472 2.872419 2.783410 3.933041 31 H 2.056377 3.284512 3.925873 3.786613 4.960981 32 H 2.104124 2.713348 2.764738 2.261348 3.775207 33 C 1.470611 2.442818 3.828857 4.182306 4.546680 34 H 2.077729 3.232196 4.461416 4.804906 5.291913 35 H 2.096195 3.021976 4.377109 4.516223 5.055506 36 C 2.468359 2.770486 4.232078 4.860744 4.663254 37 H 3.400228 3.817485 5.299680 5.874801 5.707618 38 H 2.806844 3.004564 4.289593 5.080027 4.714355 39 C 2.820184 2.444596 3.798749 4.443489 3.903071 40 H 3.797134 3.259148 4.444908 5.211511 4.346169 41 H 3.236843 2.972546 4.296334 4.725397 4.374129 42 C 9.005090 7.912895 8.196793 8.981720 7.350730 43 H 9.841816 8.719159 8.891354 9.699336 8.011803 44 H 8.909125 7.921670 8.379840 9.217274 7.634849 45 H 9.381589 8.290361 8.594918 9.287583 7.725156 46 H 6.960522 5.664646 5.225601 5.959232 4.225860 21 22 23 24 25 21 C 0.000000 22 H 1.094777 0.000000 23 H 1.097420 1.757717 0.000000 24 C 1.530536 2.147195 2.171672 0.000000 25 H 2.150152 2.443262 2.485764 1.095854 0.000000 26 H 2.150097 2.450006 3.065742 1.098871 1.758505 27 C 2.582381 3.502266 2.872585 1.530246 2.152743 28 H 2.886660 3.856817 2.744654 2.175929 2.486038 29 H 3.504653 4.288581 3.854557 2.149895 2.461449 30 C 3.106528 4.096077 3.508388 2.561794 3.492278 31 H 4.167460 5.166110 4.478570 3.479223 4.287819 32 H 3.239020 4.053677 3.924573 2.714286 3.737354 33 C 4.425882 5.486902 4.303659 4.533450 5.357210 34 H 4.742310 5.835975 4.550934 4.562372 5.243073 35 H 5.193292 6.220331 5.220732 5.246518 6.150853 36 C 4.834679 5.819888 4.433771 5.316988 6.048868 37 H 5.918089 6.910281 5.494547 6.329184 7.039864 38 H 4.565805 5.526521 3.947700 5.077093 5.646569 39 C 4.743249 5.569162 4.447524 5.572260 6.396709 40 H 5.282577 6.007966 4.829939 6.269989 7.004645 41 H 5.450040 6.256736 5.317954 6.208245 7.122202 42 C 8.861268 8.907834 8.381204 10.330347 10.835315 43 H 9.436890 9.389819 8.926770 10.928784 11.355544 44 H 9.012968 9.172250 8.442322 10.428255 10.925508 45 H 9.407456 9.463220 9.020680 10.869036 11.450703 46 H 5.621067 5.302285 5.373845 7.149031 7.546977 26 27 28 29 30 26 H 0.000000 27 C 2.149434 0.000000 28 H 3.067751 1.097698 0.000000 29 H 2.440938 1.095911 1.761599 0.000000 30 C 2.823407 1.529481 2.149699 2.137107 0.000000 31 H 3.698290 2.166685 2.584790 2.358788 1.091275 32 H 2.546993 2.176335 3.060962 2.598110 1.095010 33 C 5.092489 3.503484 3.299831 4.231677 2.503229 34 H 5.192019 3.288096 2.902394 3.828007 2.575732 35 H 5.631989 4.195563 4.179065 4.798147 2.918246 36 C 6.020462 4.525244 4.091236 5.389572 3.787087 37 H 7.023892 5.413048 4.928487 6.183293 4.618208 38 H 5.929841 4.364100 3.715506 5.253872 4.000965 39 C 6.156972 5.132841 4.903419 6.110893 4.289163 40 H 6.925461 5.947899 5.608198 6.962267 5.262547 41 H 6.651898 5.713768 5.622236 6.626484 4.631797 42 C 10.880543 10.705190 10.430876 11.801041 10.336250 43 H 11.489684 11.395827 11.102368 12.489104 11.132877 44 H 11.056170 10.666847 10.299897 11.756386 10.289985 45 H 11.346224 11.220692 11.016597 12.312821 10.725077 46 H 7.542914 7.982814 7.945872 9.025907 7.923016 31 32 33 34 35 31 H 0.000000 32 H 1.752553 0.000000 33 C 2.459726 3.271550 0.000000 34 H 2.237367 3.533420 1.092761 0.000000 35 H 2.643347 3.435500 1.096014 1.771497 0.000000 36 C 3.929632 4.537623 1.520422 2.157140 2.172203 37 H 4.551906 5.377220 2.145695 2.548583 2.436837 38 H 4.244648 4.871101 2.154711 2.421471 3.066865 39 C 4.679506 4.755848 2.483138 3.431356 2.835377 40 H 5.692741 5.756093 3.445045 4.280605 3.854163 41 H 4.904006 4.939539 2.800206 3.827913 2.714498 42 C 11.058033 10.560970 9.113904 9.948113 9.509981 43 H 11.895788 11.361102 10.009661 10.808972 10.464205 44 H 10.938203 10.613838 8.853457 9.633748 9.259956 45 H 11.421596 10.875008 9.472440 10.370043 9.753857 46 H 8.891521 7.956088 7.707341 8.494011 8.285387 36 37 38 39 40 36 C 0.000000 37 H 1.092310 0.000000 38 H 1.095257 1.770618 0.000000 39 C 1.520336 2.160451 2.150925 0.000000 40 H 2.174344 2.571038 2.454271 1.091537 0.000000 41 H 2.169061 2.469011 3.065646 1.095882 1.771139 42 C 7.903129 8.216156 7.818820 6.696006 5.771502 43 H 8.799430 9.145219 8.627601 7.638598 6.710476 44 H 7.537355 7.734188 7.421314 6.447404 5.438124 45 H 8.307364 8.574221 8.356874 7.007583 6.136492 46 H 7.007594 7.813456 6.797171 5.865853 5.429609 41 42 43 44 45 41 H 0.000000 42 C 6.965946 0.000000 43 H 7.975856 1.094921 0.000000 44 H 6.744488 1.094594 1.775435 0.000000 45 H 7.111870 1.096365 1.777505 1.776963 0.000000 46 H 6.393947 4.164611 4.409049 4.820417 4.712585 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812152 -1.216882 0.988862 2 8 0 3.429349 1.388847 -0.007352 3 8 0 3.040831 -1.818751 0.873588 4 8 0 1.199419 -1.467426 2.036199 5 6 0 3.789061 -1.712602 -0.344336 6 1 0 4.287880 -2.681164 -0.430452 7 6 0 4.844117 -0.602982 -0.335096 8 1 0 5.258648 -0.508622 0.677237 9 1 0 5.664552 -0.938341 -0.982991 10 6 0 4.405136 0.775812 -0.841494 11 1 0 3.979548 0.647561 -1.850532 12 8 0 1.436659 -0.471364 0.031058 13 1 0 -0.051077 0.369718 0.256884 14 1 0 2.635519 0.813785 -0.014764 15 7 0 -0.957286 0.866141 0.350940 16 7 0 -3.265285 0.722669 0.394772 17 6 0 -2.066765 0.152998 0.326498 18 6 0 -1.934812 -1.336722 0.177476 19 1 0 -2.425979 -1.829109 1.025026 20 1 0 -0.872570 -1.577458 0.246321 21 6 0 -2.512791 -1.858729 -1.151984 22 1 0 -2.052476 -2.832610 -1.347440 23 1 0 -2.199335 -1.194383 -1.967288 24 6 0 -4.033970 -2.027627 -1.157365 25 1 0 -4.338422 -2.451234 -2.121088 26 1 0 -4.307272 -2.766599 -0.391373 27 6 0 -4.829528 -0.745382 -0.903227 28 1 0 -4.667485 -0.021245 -1.712120 29 1 0 -5.898330 -0.987625 -0.903194 30 6 0 -4.501606 -0.072478 0.430557 31 1 0 -5.294676 0.622551 0.711369 32 1 0 -4.434310 -0.811350 1.235905 33 6 0 -3.420475 2.185054 0.401195 34 1 0 -4.311723 2.421326 -0.185303 35 1 0 -3.594796 2.514223 1.431974 36 6 0 -2.201863 2.870348 -0.196332 37 1 0 -2.276527 3.947751 -0.032724 38 1 0 -2.167077 2.692267 -1.276455 39 6 0 -0.941494 2.319611 0.451421 40 1 0 -0.040949 2.678063 -0.050558 41 1 0 -0.883048 2.611303 1.506151 42 6 0 5.584799 1.732992 -0.926938 43 1 0 6.349174 1.351999 -1.612086 44 1 0 5.254201 2.711685 -1.288881 45 1 0 6.040472 1.865461 0.061408 46 1 0 3.102225 -1.600544 -1.188378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5706957 0.1498876 0.1310111 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.4396884377 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.4028013290 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01749 SCF Done: E(RwB97XD) = -959.373347931 A.U. after 12 cycles Convg = 0.7627D-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 6 -0.000281665 -0.000095254 -0.000616687 2 8 -0.000109237 0.000153855 -0.000081420 3 8 0.000065387 0.000262279 -0.000123593 4 8 0.000045453 -0.000168043 0.000173396 5 6 -0.000182127 -0.000214852 0.000188690 6 1 -0.000009984 -0.000029547 0.000030967 7 6 0.000159506 0.000128502 -0.000177119 8 1 -0.000074876 0.000053367 -0.000071453 9 1 -0.000030108 -0.000021588 0.000059498 10 6 0.000047868 0.000030848 0.000133638 11 1 0.000040166 -0.000075485 0.000061354 12 8 -0.000168803 0.000439222 0.001061370 13 1 0.001034678 -0.001340673 -0.001476339 14 1 0.000033695 -0.000018197 0.000104509 15 7 -0.000508507 0.000796431 0.000808131 16 7 0.000100906 0.000099665 0.000077866 17 6 -0.000210223 -0.000049016 -0.000144483 18 6 0.000026501 0.000002749 0.000272351 19 1 -0.000061719 0.000006809 -0.000041953 20 1 0.000039236 0.000007684 -0.000196026 21 6 0.000071467 0.000067710 -0.000028390 22 1 -0.000042687 -0.000011855 0.000001736 23 1 0.000009226 0.000003364 0.000038386 24 6 -0.000050527 0.000002625 -0.000002261 25 1 0.000044855 0.000013623 0.000001258 26 1 0.000007001 -0.000033793 0.000011805 27 6 -0.000008353 -0.000076066 0.000058896 28 1 0.000004556 0.000027592 0.000003112 29 1 0.000004880 0.000037747 -0.000047708 30 6 -0.000076079 0.000067777 0.000005748 31 1 0.000026998 0.000005471 -0.000014843 32 1 0.000019329 -0.000038640 -0.000034296 33 6 0.000019892 -0.000107861 -0.000069618 34 1 0.000012582 0.000003675 -0.000006524 35 1 0.000019059 0.000033757 0.000014705 36 6 -0.000030211 -0.000022221 -0.000030047 37 1 -0.000022583 0.000028992 -0.000032323 38 1 0.000020763 0.000013613 0.000033700 39 6 0.000078156 0.000043742 0.000057023 40 1 -0.000038304 0.000007054 0.000004429 41 1 -0.000040402 0.000027077 -0.000030141 42 6 0.000027912 -0.000137839 -0.000001368 43 1 0.000031904 -0.000107645 0.000026403 44 1 0.000039601 0.000102420 0.000093096 45 1 -0.000121615 0.000070668 -0.000129547 46 1 0.000036429 0.000010258 0.000034073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476339 RMS 0.000258916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495654 RMS 0.000074893 Search for a local minimum. Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -9.49D-06 DEPred=-4.60D-05 R= 2.06D-01 Trust test= 2.06D-01 RLast= 1.27D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00261 0.00430 0.00487 0.00555 0.00590 Eigenvalues --- 0.00609 0.00733 0.00774 0.00898 0.01044 Eigenvalues --- 0.01168 0.01226 0.01454 0.01621 0.01798 Eigenvalues --- 0.01862 0.02055 0.02678 0.02997 0.03450 Eigenvalues --- 0.03547 0.03686 0.03854 0.04360 0.04497 Eigenvalues --- 0.04561 0.04669 0.04723 0.04734 0.04767 Eigenvalues --- 0.04837 0.04991 0.05237 0.05326 0.05410 Eigenvalues --- 0.05657 0.05721 0.05738 0.05900 0.05949 Eigenvalues --- 0.06113 0.06171 0.06474 0.07200 0.07260 Eigenvalues --- 0.07718 0.07849 0.08078 0.08523 0.08601 Eigenvalues --- 0.08727 0.08775 0.09055 0.09079 0.09317 Eigenvalues --- 0.09338 0.09528 0.09669 0.09851 0.10709 Eigenvalues --- 0.11867 0.12059 0.12474 0.12623 0.12718 Eigenvalues --- 0.13773 0.14229 0.15987 0.16028 0.16038 Eigenvalues --- 0.16304 0.17044 0.17146 0.19401 0.19452 Eigenvalues --- 0.20127 0.20352 0.20728 0.22007 0.22631 Eigenvalues --- 0.23137 0.23465 0.25078 0.25814 0.27318 Eigenvalues --- 0.27422 0.28800 0.28972 0.29057 0.29198 Eigenvalues --- 0.29440 0.29760 0.30308 0.30802 0.31624 Eigenvalues --- 0.33346 0.33751 0.33802 0.33892 0.33930 Eigenvalues --- 0.33936 0.33967 0.34036 0.34107 0.34129 Eigenvalues --- 0.34139 0.34145 0.34151 0.34184 0.34221 Eigenvalues --- 0.34237 0.34254 0.34292 0.34439 0.34480 Eigenvalues --- 0.34507 0.34538 0.34613 0.34639 0.34844 Eigenvalues --- 0.35043 0.36687 0.40237 0.42600 0.46908 Eigenvalues --- 0.50348 0.52050 0.54946 0.59374 0.75115 Eigenvalues --- 0.78981 1.035381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.60733929D-06. DIIS coeffs: 0.72179 0.38535 -0.42948 0.42123 -0.09888 Iteration 1 RMS(Cart)= 0.01529225 RMS(Int)= 0.00005902 Iteration 2 RMS(Cart)= 0.00010538 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59463 -0.00009 0.00010 -0.00031 -0.00022 2.59442 R2 2.34138 -0.00014 -0.00005 -0.00018 -0.00023 2.34114 R3 2.40090 0.00050 -0.00005 0.00066 0.00061 2.40151 R4 2.68831 0.00005 -0.00030 0.00051 0.00022 2.68852 R5 1.85243 0.00014 -0.00022 0.00048 0.00026 1.85270 R6 2.70861 0.00017 -0.00002 0.00015 0.00012 2.70874 R7 2.06521 0.00003 -0.00002 0.00004 0.00002 2.06523 R8 2.89350 -0.00004 0.00019 -0.00038 -0.00020 2.89330 R9 2.06725 0.00004 0.00005 -0.00010 -0.00005 2.06720 R10 2.07488 0.00012 -0.00001 0.00014 0.00013 2.07501 R11 2.07470 0.00006 -0.00003 0.00012 0.00010 2.07479 R12 2.89703 0.00004 -0.00011 -0.00002 -0.00013 2.89690 R13 2.08362 0.00009 0.00002 0.00004 0.00005 2.08367 R14 2.87530 -0.00003 -0.00007 0.00006 -0.00001 2.87530 R15 3.25767 0.00017 -0.00114 0.00024 -0.00090 3.25677 R16 3.32236 0.00012 -0.00069 0.00140 0.00071 3.32306 R17 1.96067 0.00003 -0.00010 0.00030 0.00020 1.96087 R18 2.49280 -0.00007 -0.00024 0.00005 -0.00019 2.49261 R19 2.75338 0.00009 -0.00007 0.00017 0.00011 2.75348 R20 2.51102 0.00014 0.00000 0.00014 0.00015 2.51116 R21 2.77862 -0.00005 -0.00003 0.00000 -0.00003 2.77859 R22 2.77905 -0.00006 0.00002 -0.00016 -0.00015 2.77891 R23 2.84018 -0.00005 0.00004 -0.00018 -0.00014 2.84004 R24 2.07184 0.00001 0.00000 0.00001 0.00001 2.07185 R25 2.06236 -0.00002 0.00015 -0.00017 -0.00002 2.06234 R26 2.91166 0.00003 0.00008 -0.00016 -0.00008 2.91158 R27 2.06883 0.00003 -0.00002 0.00006 0.00003 2.06886 R28 2.07382 0.00003 -0.00005 0.00010 0.00005 2.07388 R29 2.89229 0.00001 0.00003 -0.00008 -0.00005 2.89224 R30 2.07086 0.00001 -0.00002 0.00004 0.00002 2.07088 R31 2.07656 0.00001 -0.00003 0.00005 0.00002 2.07659 R32 2.89175 -0.00001 0.00002 -0.00002 0.00001 2.89175 R33 2.07435 0.00002 0.00001 0.00000 0.00002 2.07436 R34 2.07097 0.00000 -0.00001 0.00000 -0.00001 2.07096 R35 2.89030 0.00001 -0.00006 0.00013 0.00007 2.89037 R36 2.06221 0.00002 0.00000 0.00004 0.00003 2.06224 R37 2.06927 0.00004 0.00000 0.00004 0.00004 2.06931 R38 2.06502 0.00001 -0.00001 0.00004 0.00003 2.06505 R39 2.07117 0.00000 0.00002 0.00000 0.00002 2.07119 R40 2.87318 0.00002 0.00005 0.00002 0.00008 2.87326 R41 2.06417 0.00002 -0.00002 0.00005 0.00003 2.06420 R42 2.06974 0.00003 -0.00003 0.00008 0.00005 2.06979 R43 2.87302 -0.00003 -0.00004 0.00007 0.00003 2.87305 R44 2.06271 0.00004 -0.00001 0.00009 0.00007 2.06278 R45 2.07092 0.00004 -0.00001 0.00006 0.00005 2.07097 R46 2.06910 0.00005 -0.00006 0.00013 0.00006 2.06917 R47 2.06848 0.00014 -0.00004 0.00016 0.00012 2.06860 R48 2.07183 0.00019 0.00006 0.00014 0.00020 2.07202 A1 2.00962 -0.00005 0.00001 -0.00008 -0.00006 2.00956 A2 2.04700 0.00015 0.00014 0.00034 0.00047 2.04747 A3 2.22655 -0.00010 -0.00015 -0.00025 -0.00040 2.22615 A4 1.87364 -0.00011 -0.00069 0.00046 -0.00023 1.87341 A5 2.10136 0.00028 0.00019 0.00052 0.00071 2.10206 A6 1.81274 -0.00007 0.00014 -0.00030 -0.00016 1.81258 A7 1.99132 0.00009 0.00070 -0.00084 -0.00014 1.99118 A8 1.91287 0.00002 -0.00064 0.00107 0.00042 1.91329 A9 1.90523 0.00004 0.00009 -0.00011 -0.00002 1.90521 A10 1.89290 0.00001 -0.00022 0.00029 0.00007 1.89297 A11 1.94233 -0.00008 -0.00009 -0.00008 -0.00017 1.94216 A12 1.90497 0.00004 0.00032 0.00034 0.00066 1.90563 A13 1.86502 -0.00004 0.00004 -0.00072 -0.00068 1.86434 A14 2.04033 0.00005 0.00003 -0.00012 -0.00010 2.04023 A15 1.86316 0.00001 0.00005 -0.00014 -0.00010 1.86306 A16 1.91279 0.00002 0.00000 0.00060 0.00060 1.91340 A17 1.86897 -0.00008 -0.00045 -0.00001 -0.00046 1.86851 A18 1.97175 0.00009 -0.00006 0.00019 0.00013 1.97188 A19 1.89860 -0.00004 0.00027 -0.00013 0.00013 1.89873 A20 1.86883 0.00010 -0.00063 0.00139 0.00076 1.86959 A21 1.88410 0.00002 0.00010 -0.00034 -0.00024 1.88386 A22 1.94157 -0.00021 0.00009 -0.00058 -0.00048 1.94108 A23 1.89762 0.00003 0.00025 -0.00056 -0.00031 1.89731 A24 2.02929 -0.00025 0.00003 -0.00450 -0.00447 2.02482 A25 3.09887 -0.00015 -0.00019 -0.00074 -0.00093 3.09793 A26 2.06492 0.00015 -0.00072 0.00074 0.00003 2.06495 A27 2.06471 -0.00013 0.00059 -0.00066 -0.00007 2.06465 A28 2.15279 -0.00002 0.00014 -0.00014 0.00000 2.15279 A29 2.12681 0.00001 0.00016 -0.00020 -0.00004 2.12677 A30 2.11967 0.00005 -0.00013 0.00017 0.00004 2.11971 A31 2.03635 -0.00005 -0.00003 0.00006 0.00003 2.03637 A32 2.12457 -0.00004 0.00005 0.00008 0.00013 2.12470 A33 2.05313 0.00005 -0.00054 0.00056 0.00002 2.05315 A34 2.10508 -0.00001 0.00048 -0.00065 -0.00016 2.10492 A35 1.90622 0.00000 0.00020 -0.00036 -0.00017 1.90605 A36 1.87323 -0.00002 -0.00024 0.00028 0.00004 1.87327 A37 1.96972 -0.00003 -0.00006 0.00024 0.00019 1.96991 A38 1.86315 -0.00009 0.00040 -0.00082 -0.00041 1.86274 A39 1.92497 0.00004 0.00019 -0.00007 0.00012 1.92509 A40 1.92283 0.00009 -0.00048 0.00067 0.00019 1.92303 A41 1.87308 -0.00002 0.00009 -0.00031 -0.00022 1.87286 A42 1.90582 0.00000 -0.00008 0.00012 0.00004 1.90586 A43 1.99681 0.00003 0.00011 -0.00009 0.00002 1.99683 A44 1.86062 0.00000 -0.00002 0.00000 -0.00001 1.86061 A45 1.89558 0.00000 0.00000 0.00021 0.00021 1.89578 A46 1.92631 -0.00001 -0.00010 0.00006 -0.00004 1.92627 A47 1.89850 0.00004 -0.00017 0.00032 0.00015 1.89865 A48 1.89542 -0.00001 0.00003 0.00002 0.00006 1.89548 A49 2.00828 -0.00001 0.00009 -0.00026 -0.00017 2.00811 A50 1.85873 -0.00001 0.00001 -0.00008 -0.00007 1.85866 A51 1.90236 -0.00003 0.00002 -0.00012 -0.00010 1.90226 A52 1.89487 0.00001 0.00001 0.00013 0.00013 1.89500 A53 1.93226 0.00001 0.00000 -0.00003 -0.00003 1.93223 A54 1.89844 0.00002 0.00001 0.00013 0.00014 1.89858 A55 1.98451 0.00001 -0.00008 0.00015 0.00008 1.98459 A56 1.86482 0.00001 -0.00005 0.00008 0.00003 1.86486 A57 1.89730 -0.00001 0.00010 -0.00010 0.00001 1.89730 A58 1.88212 -0.00004 0.00002 -0.00025 -0.00024 1.88189 A59 1.97900 -0.00003 -0.00019 0.00037 0.00018 1.97918 A60 1.84720 0.00002 -0.00008 0.00020 0.00012 1.84732 A61 1.90829 0.00003 0.00009 -0.00005 0.00003 1.90832 A62 1.92708 -0.00001 0.00005 -0.00010 -0.00005 1.92703 A63 1.93658 0.00000 0.00012 -0.00029 -0.00017 1.93640 A64 1.85997 0.00000 0.00001 -0.00013 -0.00011 1.85986 A65 1.87416 0.00001 -0.00001 -0.00002 -0.00003 1.87413 A66 1.89605 0.00002 -0.00016 0.00029 0.00013 1.89618 A67 1.94111 -0.00002 0.00000 0.00001 0.00001 1.94112 A68 1.88611 -0.00001 0.00004 -0.00015 -0.00011 1.88600 A69 1.92337 -0.00001 0.00004 -0.00004 0.00000 1.92337 A70 1.94091 0.00001 0.00009 -0.00010 -0.00001 1.94090 A71 1.90808 0.00001 0.00002 0.00008 0.00010 1.90818 A72 1.91744 -0.00001 0.00003 -0.00022 -0.00019 1.91725 A73 1.91105 0.00001 0.00001 0.00022 0.00023 1.91128 A74 1.88626 0.00000 0.00003 -0.00009 -0.00006 1.88620 A75 1.92853 -0.00001 0.00001 -0.00013 -0.00013 1.92841 A76 1.91234 0.00001 -0.00009 0.00014 0.00005 1.91239 A77 1.89969 0.00003 -0.00018 0.00042 0.00024 1.89993 A78 1.88054 -0.00001 0.00013 -0.00028 -0.00015 1.88040 A79 1.90972 -0.00001 -0.00014 0.00017 0.00003 1.90976 A80 1.94879 0.00000 0.00013 -0.00022 -0.00009 1.94870 A81 1.93676 0.00000 -0.00003 0.00012 0.00009 1.93686 A82 1.88726 -0.00001 0.00009 -0.00023 -0.00014 1.88711 A83 1.93638 -0.00017 -0.00016 -0.00034 -0.00050 1.93588 A84 1.92504 0.00002 -0.00003 -0.00005 -0.00008 1.92496 A85 1.92583 0.00009 0.00003 0.00030 0.00032 1.92615 A86 1.89131 0.00005 -0.00003 0.00017 0.00014 1.89145 A87 1.89230 0.00003 0.00000 0.00000 0.00000 1.89230 A88 1.89187 -0.00001 0.00019 -0.00007 0.00013 1.89200 D1 3.03544 -0.00024 -0.00109 -0.00371 -0.00480 3.03065 D2 -0.11253 -0.00032 -0.00123 -0.00226 -0.00349 -0.11602 D3 -3.05949 0.00024 0.00077 0.00686 0.00762 -3.05187 D4 0.07482 0.00015 0.00060 0.00852 0.00912 0.08394 D5 -1.08589 -0.00011 0.00050 -0.00134 -0.00084 -1.08672 D6 1.00591 -0.00005 0.00077 -0.00174 -0.00097 1.00494 D7 3.05379 0.00002 0.00086 -0.00171 -0.00085 3.05294 D8 -2.52320 -0.00008 -0.00104 -0.00080 -0.00185 -2.52505 D9 1.68773 -0.00013 -0.00162 -0.00003 -0.00165 1.68608 D10 -0.50350 -0.00011 -0.00151 -0.00015 -0.00166 -0.50516 D11 0.59561 -0.00003 -0.00182 0.00006 -0.00176 0.59384 D12 2.60426 -0.00002 -0.00159 -0.00032 -0.00191 2.60236 D13 -1.58688 -0.00013 -0.00212 -0.00096 -0.00308 -1.58996 D14 -1.42328 -0.00002 -0.00248 0.00101 -0.00147 -1.42474 D15 0.58538 -0.00001 -0.00224 0.00063 -0.00161 0.58377 D16 2.67742 -0.00012 -0.00278 0.00000 -0.00278 2.67464 D17 2.77121 0.00000 -0.00221 0.00077 -0.00144 2.76977 D18 -1.50332 0.00001 -0.00198 0.00040 -0.00158 -1.50490 D19 0.58873 -0.00010 -0.00251 -0.00024 -0.00276 0.58597 D20 1.15264 0.00008 0.00248 0.00348 0.00596 1.15860 D21 -0.94746 0.00006 0.00212 0.00376 0.00587 -0.94158 D22 -3.02807 0.00013 0.00170 0.00500 0.00669 -3.02138 D23 -1.02590 -0.00003 0.00202 0.00259 0.00461 -1.02129 D24 -3.12600 -0.00005 0.00166 0.00287 0.00453 -3.12148 D25 1.07657 0.00002 0.00124 0.00411 0.00534 1.08192 D26 -3.04060 -0.00001 0.00221 0.00246 0.00467 -3.03593 D27 1.14248 -0.00003 0.00184 0.00274 0.00458 1.14707 D28 -0.93813 0.00004 0.00142 0.00398 0.00540 -0.93273 D29 -3.07445 0.00001 -0.00114 0.00188 0.00074 -3.07372 D30 -0.97862 -0.00002 -0.00130 0.00184 0.00054 -0.97808 D31 1.11113 0.00003 -0.00106 0.00191 0.00085 1.11198 D32 1.04659 -0.00004 -0.00071 0.00107 0.00036 1.04695 D33 -3.14076 -0.00007 -0.00087 0.00102 0.00016 -3.14060 D34 -1.05101 -0.00002 -0.00062 0.00110 0.00047 -1.05053 D35 -1.02592 0.00004 -0.00104 0.00218 0.00114 -1.02478 D36 1.06991 0.00001 -0.00120 0.00214 0.00094 1.07086 D37 -3.12352 0.00005 -0.00096 0.00222 0.00126 -3.12227 D38 -2.40436 -0.00031 -0.01064 -0.00179 -0.01244 -2.41680 D39 1.18447 -0.00010 -0.00914 0.00532 -0.00382 1.18066 D40 -1.91653 -0.00008 -0.00969 0.00689 -0.00280 -1.91934 D41 -3.10032 0.00003 -0.00049 0.00169 0.00121 -3.09912 D42 0.01079 -0.00001 -0.00057 0.00131 0.00075 0.01154 D43 -0.00151 0.00000 0.00011 0.00003 0.00013 -0.00137 D44 3.10961 -0.00004 0.00003 -0.00036 -0.00033 3.10928 D45 2.58076 -0.00001 0.00040 -0.00081 -0.00041 2.58035 D46 0.46467 -0.00002 0.00027 -0.00063 -0.00036 0.46431 D47 -1.58332 0.00001 0.00017 -0.00030 -0.00013 -1.58345 D48 -0.51806 0.00001 -0.00017 0.00082 0.00066 -0.51740 D49 -2.63415 0.00000 -0.00029 0.00100 0.00071 -2.63344 D50 1.60105 0.00003 -0.00040 0.00134 0.00094 1.60199 D51 -3.09122 -0.00003 -0.00009 0.00040 0.00031 -3.09091 D52 0.08174 0.00001 0.00001 0.00077 0.00078 0.08252 D53 0.07999 -0.00003 0.00001 -0.00078 -0.00077 0.07922 D54 -3.03023 0.00001 0.00010 -0.00040 -0.00030 -3.03053 D55 -1.24494 -0.00002 0.00030 -0.00064 -0.00035 -1.24528 D56 2.92330 0.00000 0.00040 -0.00087 -0.00047 2.92282 D57 0.92601 -0.00002 0.00038 -0.00080 -0.00042 0.92559 D58 1.86838 -0.00002 0.00021 0.00048 0.00068 1.86906 D59 -0.24658 0.00000 0.00031 0.00025 0.00056 -0.24602 D60 -2.24386 -0.00002 0.00029 0.00032 0.00061 -2.24325 D61 2.48507 0.00001 0.00001 0.00047 0.00047 2.48554 D62 -1.76225 0.00001 -0.00003 0.00043 0.00040 -1.76185 D63 0.37947 0.00002 -0.00003 0.00051 0.00049 0.37996 D64 -0.62837 0.00001 0.00009 -0.00064 -0.00055 -0.62892 D65 1.40750 0.00001 0.00006 -0.00068 -0.00062 1.40688 D66 -2.73397 0.00002 0.00006 -0.00060 -0.00054 -2.73451 D67 2.14243 0.00000 -0.00088 0.00067 -0.00021 2.14223 D68 0.12881 0.00011 -0.00133 0.00167 0.00034 0.12915 D69 -1.99294 0.00003 -0.00053 0.00048 -0.00005 -1.99299 D70 -1.02928 -0.00004 -0.00096 0.00031 -0.00066 -1.02994 D71 -3.04290 0.00007 -0.00141 0.00130 -0.00011 -3.04301 D72 1.11853 -0.00001 -0.00062 0.00012 -0.00050 1.11804 D73 2.77332 -0.00002 0.00062 -0.00114 -0.00051 2.77281 D74 0.76296 -0.00001 0.00064 -0.00104 -0.00040 0.76255 D75 -1.40553 -0.00001 0.00076 -0.00115 -0.00040 -1.40593 D76 -1.37252 -0.00001 0.00098 -0.00149 -0.00051 -1.37303 D77 2.90030 0.00000 0.00099 -0.00139 -0.00040 2.89990 D78 0.73182 -0.00001 0.00111 -0.00150 -0.00039 0.73142 D79 0.67987 -0.00004 0.00129 -0.00212 -0.00083 0.67904 D80 -1.33049 -0.00003 0.00131 -0.00203 -0.00072 -1.33121 D81 2.78420 -0.00004 0.00143 -0.00214 -0.00071 2.78349 D82 -3.08920 0.00000 0.00025 -0.00017 0.00008 -3.08912 D83 -1.07295 0.00000 0.00019 -0.00008 0.00011 -1.07283 D84 1.05445 0.00001 0.00029 -0.00008 0.00021 1.05466 D85 -0.99740 -0.00001 0.00044 -0.00047 -0.00004 -0.99743 D86 1.01886 -0.00001 0.00038 -0.00038 0.00000 1.01885 D87 -3.13693 0.00000 0.00048 -0.00038 0.00009 -3.13684 D88 1.03645 -0.00002 0.00036 -0.00031 0.00005 1.03650 D89 3.05271 -0.00002 0.00030 -0.00022 0.00008 3.05278 D90 -1.10308 -0.00001 0.00040 -0.00022 0.00018 -1.10291 D91 1.12314 0.00000 -0.00055 0.00082 0.00027 1.12341 D92 -3.11604 0.00003 -0.00061 0.00098 0.00038 -3.11566 D93 -1.01866 0.00001 -0.00063 0.00086 0.00023 -1.01843 D94 -1.01432 -0.00002 -0.00041 0.00068 0.00027 -1.01406 D95 1.02968 0.00001 -0.00046 0.00084 0.00037 1.03006 D96 3.12706 -0.00002 -0.00049 0.00071 0.00022 3.12728 D97 -3.03235 0.00000 -0.00043 0.00076 0.00033 -3.03202 D98 -0.98834 0.00003 -0.00049 0.00093 0.00044 -0.98791 D99 1.10903 0.00000 -0.00052 0.00080 0.00029 1.10932 D100 1.39422 0.00001 0.00005 -0.00028 -0.00023 1.39399 D101 -2.81955 0.00000 -0.00013 0.00014 0.00001 -2.81954 D102 -0.76131 -0.00001 -0.00001 -0.00026 -0.00027 -0.76158 D103 -0.76668 0.00000 0.00003 -0.00027 -0.00025 -0.76693 D104 1.30273 -0.00001 -0.00016 0.00015 -0.00001 1.30272 D105 -2.92221 -0.00002 -0.00004 -0.00025 -0.00029 -2.92250 D106 -2.78240 0.00002 0.00002 -0.00019 -0.00016 -2.78257 D107 -0.71299 0.00001 -0.00016 0.00024 0.00007 -0.71292 D108 1.34526 0.00000 -0.00004 -0.00017 -0.00021 1.34505 D109 -2.98509 0.00001 -0.00013 0.00040 0.00027 -2.98482 D110 1.23091 0.00001 -0.00019 0.00060 0.00040 1.23131 D111 -0.87005 0.00000 -0.00010 0.00042 0.00032 -0.86972 D112 1.22173 0.00001 -0.00013 0.00044 0.00030 1.22203 D113 -0.84545 0.00001 -0.00020 0.00063 0.00044 -0.84502 D114 -2.94641 0.00000 -0.00011 0.00046 0.00035 -2.94606 D115 -0.86943 0.00003 -0.00027 0.00071 0.00044 -0.86899 D116 -2.93661 0.00003 -0.00033 0.00091 0.00057 -2.93604 D117 1.24562 0.00002 -0.00024 0.00073 0.00049 1.24611 D118 0.92207 0.00000 0.00011 -0.00091 -0.00080 0.92127 D119 2.99588 0.00000 0.00024 -0.00111 -0.00088 2.99500 D120 -1.18043 -0.00001 0.00041 -0.00147 -0.00106 -1.18149 D121 3.02471 0.00000 0.00014 -0.00076 -0.00062 3.02409 D122 -1.18467 0.00000 0.00027 -0.00096 -0.00069 -1.18536 D123 0.92220 -0.00001 0.00044 -0.00132 -0.00087 0.92133 D124 -1.18198 0.00000 0.00012 -0.00086 -0.00074 -1.18272 D125 0.89182 0.00000 0.00025 -0.00107 -0.00082 0.89100 D126 2.99869 -0.00001 0.00043 -0.00142 -0.00100 2.99770 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.075737 0.001800 NO RMS Displacement 0.015314 0.001200 NO Predicted change in Energy=-1.033831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801954 -1.074137 -1.283067 2 8 0 -3.486869 1.057085 0.463893 3 8 0 -2.996870 -1.749815 -1.305656 4 8 0 -1.223174 -0.991794 -2.375338 5 6 0 -3.695372 -2.030877 -0.085926 6 1 0 -4.148612 -3.009363 -0.263448 7 6 0 -4.795772 -1.021013 0.250919 8 1 0 -5.256644 -0.665568 -0.680190 9 1 0 -5.572999 -1.569226 0.799406 10 6 0 -4.394826 0.178218 1.117572 11 1 0 -3.917515 -0.208884 2.033063 12 8 0 -1.418747 -0.604393 -0.166156 13 1 0 0.013397 0.353691 -0.200448 14 1 0 -2.668646 0.548843 0.281155 15 7 0 0.889053 0.910141 -0.182927 16 7 0 3.197701 0.920057 -0.323324 17 6 0 2.032821 0.283010 -0.378739 18 6 0 1.981855 -1.197954 -0.629355 19 1 0 2.461779 -1.417922 -1.590254 20 1 0 0.931116 -1.474239 -0.732513 21 6 0 2.639205 -2.018738 0.496742 22 1 0 2.236006 -3.034833 0.437121 23 1 0 2.326969 -1.613909 1.467831 24 6 0 4.165800 -2.093274 0.416675 25 1 0 4.530420 -2.738568 1.223870 26 1 0 4.443797 -2.585271 -0.525768 27 6 0 4.885387 -0.744954 0.493433 28 1 0 4.721091 -0.272350 1.470475 29 1 0 5.964012 -0.914863 0.400130 30 6 0 4.469614 0.237328 -0.602778 31 1 0 5.214919 1.027431 -0.708492 32 1 0 4.406263 -0.264023 -1.574236 33 6 0 3.279258 2.338377 0.056390 34 1 0 4.180817 2.463042 0.661216 35 1 0 3.394760 2.938569 -0.853391 36 6 0 2.053335 2.767849 0.846628 37 1 0 2.067123 3.852616 0.974172 38 1 0 2.072022 2.308598 1.840803 39 6 0 0.796435 2.334660 0.109050 40 1 0 -0.099359 2.492933 0.712405 41 1 0 0.679504 2.891731 -0.827443 42 6 0 -5.610780 1.003156 1.512565 43 1 0 -6.323711 0.399727 2.083992 44 1 0 -5.307475 1.855051 2.129459 45 1 0 -6.118587 1.385964 0.619351 46 1 0 -2.978267 -2.125082 0.734769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.230002 0.000000 3 O 1.372908 3.354115 0.000000 4 O 1.238880 4.169347 2.205632 0.000000 5 C 2.435884 3.143452 1.433402 3.526027 0.000000 6 H 3.208041 4.183651 1.999792 4.133866 1.092874 7 C 3.364354 2.465173 2.487996 4.434133 1.531069 8 H 3.530619 2.721868 2.583288 4.387349 2.157496 9 H 4.336195 3.370759 3.331717 5.416032 2.126598 10 C 3.748925 1.422706 3.397591 4.860939 2.611081 11 H 4.027527 2.061656 3.790659 5.225554 2.803413 12 O 1.270825 2.726646 2.258522 2.251403 2.687808 13 H 2.550736 3.631525 3.835092 2.840701 4.410698 14 H 2.414955 0.980404 2.812388 3.394099 2.800691 15 N 3.519827 4.425908 4.841103 3.589641 5.447564 16 N 5.467583 6.732158 6.816590 5.235462 7.501921 17 C 4.167153 5.637038 5.503576 4.026542 6.184822 18 C 3.841860 6.015591 5.054665 3.655567 5.763679 19 H 4.288586 6.762514 5.476130 3.791677 6.367828 20 H 2.816534 5.230447 3.979134 2.751834 4.704499 21 C 4.876872 6.854965 5.923368 4.921526 6.361330 22 H 4.807130 7.035326 5.663174 4.904065 6.038440 23 H 4.990671 6.476327 6.004495 5.268822 6.233508 24 C 6.288231 8.275889 7.374837 6.168438 7.877470 25 H 7.010993 8.902891 8.002264 7.007807 8.359429 26 H 6.470428 8.783032 7.527931 6.170465 8.169877 27 C 6.927109 8.564046 8.147174 6.753169 8.695900 28 H 7.125656 8.375632 8.334071 7.116331 8.737944 29 H 7.947877 9.654625 9.159926 7.704854 9.735781 30 C 6.443237 8.069412 7.758296 6.087737 8.489929 31 H 7.347328 8.780460 8.689256 6.950157 9.441087 32 H 6.267618 8.258380 7.555534 5.732537 8.424568 33 C 6.265629 6.898423 7.613033 6.105345 8.231410 34 H 7.217023 7.798017 8.551956 7.096455 9.098786 35 H 6.579686 7.254794 7.939674 6.252151 8.692202 36 C 5.844630 5.810943 7.109584 5.937297 7.546195 37 H 6.658661 6.238766 7.888527 6.746375 8.303352 38 H 6.017404 5.862033 7.215579 6.287031 7.470353 39 C 4.506607 4.483838 5.750956 4.616958 6.266759 40 H 4.427722 3.687634 5.519878 4.789618 5.833825 41 H 4.700355 4.732033 5.940401 4.593249 6.627327 42 C 5.161187 2.369307 4.727974 6.192471 3.928017 43 H 5.827147 3.332344 5.213263 6.916461 4.186233 44 H 5.702118 2.593350 5.489441 6.714107 4.754708 45 H 5.320207 2.656740 4.825337 6.211841 4.247845 46 H 2.561222 3.233920 2.074730 3.746659 1.093917 6 7 8 9 10 6 H 0.000000 7 C 2.153352 0.000000 8 H 2.625792 1.098047 0.000000 9 H 2.287473 1.097933 1.762351 0.000000 10 C 3.482601 1.532971 2.164868 2.131403 0.000000 11 H 3.629056 2.146375 3.059994 2.472462 1.102631 12 O 3.639438 3.428093 3.872651 4.372759 3.334289 13 H 5.351301 5.022116 5.389098 5.992090 4.604389 14 H 3.892007 2.643866 3.016075 3.631813 1.953626 15 N 6.383343 6.019536 6.363939 6.990733 5.490572 16 N 8.331400 8.245794 8.609152 9.185980 7.763567 17 C 7.004508 6.980447 7.357104 7.916269 6.600347 18 C 6.402946 6.836843 7.258229 7.697729 6.753345 19 H 6.927508 7.497967 7.808220 8.383974 7.542746 20 H 5.327313 5.828362 6.240597 6.682762 5.875294 21 C 6.901716 7.505649 8.096954 8.230064 7.395244 22 H 6.422990 7.316834 7.937355 7.953604 7.399638 23 H 6.846734 7.250231 7.938799 7.928321 6.965409 24 C 8.392332 9.027015 9.592909 9.760395 8.884551 25 H 8.809712 9.532811 10.183781 10.179715 9.390365 26 H 8.606867 9.403180 9.889776 10.155031 9.405248 27 C 9.344172 9.688130 10.210019 10.495279 9.346879 28 H 9.442954 9.623851 10.214460 10.397140 9.133866 29 H 10.348547 10.761342 11.275298 11.562449 10.441028 30 C 9.215745 9.389334 9.768383 10.299701 9.030027 31 H 10.206345 10.263066 10.607576 11.198015 9.818496 32 H 9.079700 9.411785 9.712484 10.340378 9.214151 33 C 9.158268 8.748112 9.078979 9.704838 8.042634 34 H 10.009077 9.637746 10.032609 10.555341 8.886526 35 H 9.624365 9.164203 9.373719 10.172151 8.495993 36 C 8.548251 7.849880 8.219204 8.773449 6.954019 37 H 9.340975 8.448353 8.762902 9.370078 7.434954 38 H 8.450140 7.796194 8.301230 8.635298 6.847022 39 C 7.290462 6.523301 6.801767 7.502440 5.711091 40 H 6.901015 5.883629 6.205888 6.816850 4.896234 41 H 7.645372 6.815503 6.921988 7.851151 6.074131 42 C 4.625199 2.520565 2.778169 2.669676 1.521541 43 H 4.675834 2.777275 3.148680 2.467895 2.168786 44 H 5.543599 3.473110 3.774948 3.683099 2.160697 45 H 4.896839 2.771122 2.576924 3.010520 2.162921 46 H 1.774287 2.180919 3.053406 2.654390 2.731001 11 12 13 14 15 11 H 0.000000 12 O 3.352138 0.000000 13 H 4.555999 1.723409 0.000000 14 H 2.281009 1.758490 2.731919 0.000000 15 N 5.409799 2.760441 1.037649 3.605985 0.000000 16 N 7.579799 4.864179 3.236612 5.909079 2.312934 17 C 6.439351 3.570155 2.028511 4.754989 1.319031 18 C 6.547465 3.482954 2.542910 5.050494 2.416108 19 H 7.435428 4.212881 3.326372 5.804446 3.142279 20 H 5.723526 2.568900 2.113440 4.251902 2.447260 21 C 6.973265 4.348193 3.606849 5.900189 3.478982 22 H 6.956928 4.430373 4.102266 6.076403 4.214447 23 H 6.425509 4.209445 3.465144 5.571523 3.341173 24 C 8.455981 5.808926 4.859108 7.328629 4.485209 25 H 8.855602 6.471434 5.656346 7.970090 5.343380 26 H 9.061257 6.198599 5.326517 7.814131 4.997165 27 C 8.952592 6.340104 5.042299 7.666967 4.378069 28 H 8.657139 6.362895 5.034511 7.529745 4.337804 29 H 10.040391 7.410951 6.113897 8.756676 5.424556 30 C 8.802880 5.964221 4.475855 7.199523 3.667338 31 H 9.614881 6.852919 5.269522 7.959839 4.359253 32 H 9.071986 6.002441 4.643936 7.359183 3.960451 33 C 7.886020 5.548034 3.830247 6.215345 2.794676 34 H 8.637369 6.438077 4.749655 7.122061 3.736281 35 H 8.468025 6.016206 4.305989 6.615352 3.292812 36 C 6.776401 4.945008 3.329545 5.247938 2.422110 37 H 7.309782 5.772051 4.223742 5.815728 3.374149 38 H 6.499941 4.969796 3.496614 5.291803 2.729576 39 C 5.691465 3.690638 2.152481 3.901994 1.457080 40 H 4.860275 3.479381 2.328599 3.250647 2.069736 41 H 6.239302 4.130720 2.697863 4.234174 2.094280 42 C 2.146416 4.793272 5.915030 3.221633 6.717973 43 H 2.482495 5.489089 6.736448 4.078229 7.577823 44 H 2.490202 5.142073 5.999519 3.476467 6.681088 45 H 3.063795 5.164013 6.272072 3.566124 7.069446 46 H 2.497913 2.357173 3.996124 2.729745 5.001091 16 17 18 19 20 16 N 0.000000 17 C 1.328850 0.000000 18 C 2.461281 1.502884 0.000000 19 H 2.759137 2.131888 1.096376 0.000000 20 H 3.322272 2.104005 1.091343 1.755512 0.000000 21 C 3.101764 2.536181 1.540743 2.178993 2.173733 22 H 4.140566 3.422718 2.139179 2.603003 2.346537 23 H 3.222948 2.663578 2.165712 3.067323 2.609488 24 C 3.250381 3.290746 2.581742 2.718005 3.488125 25 H 4.189927 4.235126 3.507580 3.733989 4.287301 26 H 3.725730 3.749861 2.827815 2.534607 3.689996 27 C 2.507516 3.155079 3.145847 3.266269 4.203696 28 H 2.638232 3.309805 3.573436 3.973021 4.545504 29 H 3.397468 4.182797 4.122808 4.059597 5.189010 30 C 1.470366 2.447496 2.872226 2.783229 3.932844 31 H 2.056466 3.284607 3.925723 3.786428 4.960836 32 H 2.104150 2.713243 2.764558 2.261142 3.774887 33 C 1.470533 2.442841 3.828725 4.182044 4.546667 34 H 2.077653 3.232326 4.461379 4.804799 5.291996 35 H 2.096233 3.021947 4.376907 4.515798 5.055396 36 C 2.468339 2.770626 4.232166 4.860648 4.663515 37 H 3.400236 3.817542 5.299700 5.874573 5.707772 38 H 2.806893 3.005147 4.290188 5.080454 4.715239 39 C 2.820306 2.444556 3.798661 4.443296 3.903085 40 H 3.797009 3.258918 4.444594 5.211186 4.346046 41 H 3.237738 2.972916 4.296613 4.725621 4.374244 42 C 8.998151 7.906976 8.190288 8.980830 7.346717 43 H 9.834795 8.712652 8.882414 9.694780 8.004809 44 H 8.901032 7.914690 8.370557 9.214658 7.628569 45 H 9.375442 8.286021 8.593780 9.293374 7.727005 46 H 6.966707 5.670081 5.227161 5.958180 4.226084 21 22 23 24 25 21 C 0.000000 22 H 1.094794 0.000000 23 H 1.097448 1.757744 0.000000 24 C 1.530509 2.147337 2.171640 0.000000 25 H 2.150248 2.443579 2.485874 1.095863 0.000000 26 H 2.150126 2.450225 3.065770 1.098882 1.758476 27 C 2.582222 3.502276 2.872288 1.530250 2.152681 28 H 2.886569 3.856784 2.744378 2.175916 2.485841 29 H 3.504599 4.288784 3.854443 2.149998 2.461633 30 C 3.106312 4.096026 3.507910 2.561893 3.492320 31 H 4.167258 5.166076 4.478093 3.479289 4.287810 32 H 3.238900 4.053759 3.924262 2.714353 3.737404 33 C 4.425837 5.486777 4.303439 4.533795 5.357592 34 H 4.742360 5.836021 4.550705 4.562899 5.243621 35 H 5.193131 6.220101 5.220470 5.246619 6.150985 36 C 4.834985 5.819982 4.434025 5.317696 6.049702 37 H 5.918447 6.910420 5.494917 6.329997 7.040873 38 H 4.566622 5.527158 3.948439 5.078240 5.647850 39 C 4.743224 5.568793 4.447473 5.572598 6.397117 40 H 5.282179 6.007155 4.829481 6.269955 7.004645 41 H 5.450376 6.256675 5.318197 6.209055 7.123041 42 C 8.844545 8.890106 8.358163 10.313601 10.813314 43 H 9.418184 9.368946 8.903294 10.909851 11.331410 44 H 8.990090 9.147627 8.411668 10.405087 10.895210 45 H 9.397124 9.453882 9.002587 10.858857 11.435845 46 H 5.623518 5.301404 5.379982 7.151216 7.549567 26 27 28 29 30 26 H 0.000000 27 C 2.149543 0.000000 28 H 3.067814 1.097706 0.000000 29 H 2.441024 1.095904 1.761623 0.000000 30 C 2.823767 1.529518 2.149743 2.136959 0.000000 31 H 3.698599 2.166695 2.584800 2.358535 1.091292 32 H 2.547329 2.176261 3.060956 2.597748 1.095032 33 C 5.092875 3.503939 3.300669 4.231977 2.503170 34 H 5.192644 3.288740 2.903303 3.828602 2.575828 35 H 5.632106 4.195741 4.179654 4.798052 2.918016 36 C 6.021102 4.526041 4.092544 5.390280 3.787178 37 H 7.024584 5.413998 4.930031 6.184183 4.618338 38 H 5.930930 4.365158 3.716988 5.254886 4.001212 39 C 6.157269 5.133351 4.904376 6.111299 4.289259 40 H 6.925424 5.948071 5.608761 6.962403 5.262411 41 H 6.652703 5.714862 5.623723 6.627452 4.632630 42 C 10.868584 10.689435 10.410391 11.785249 10.328383 43 H 11.474332 11.379106 11.082227 12.472036 11.123892 44 H 11.038750 10.645705 10.272888 11.734965 10.279767 45 H 11.342220 11.209108 10.998775 12.301669 10.720213 46 H 7.542398 7.987493 7.953239 9.030004 7.927228 31 32 33 34 35 31 H 0.000000 32 H 1.752510 0.000000 33 C 2.459757 3.271325 0.000000 34 H 2.237508 3.533406 1.092779 0.000000 35 H 2.643183 3.435018 1.096026 1.771453 0.000000 36 C 3.929766 4.537522 1.520463 2.157190 2.172241 37 H 4.552103 5.377051 2.145813 2.548835 2.436820 38 H 4.244772 4.871299 2.154631 2.421218 3.066787 39 C 4.679767 4.755782 2.483384 3.431532 2.835893 40 H 5.692819 5.755881 3.445184 4.280586 3.854760 41 H 4.905074 4.940164 2.801086 3.828717 2.715784 42 C 11.051218 10.558183 9.106922 9.936369 9.510169 43 H 11.888312 11.355860 10.004327 10.799384 10.465306 44 H 10.929761 10.609644 8.846649 9.620451 9.262845 45 H 11.416657 10.876891 9.462743 10.355654 9.751068 46 H 8.896608 7.957785 7.716171 8.503458 8.293268 36 37 38 39 40 36 C 0.000000 37 H 1.092326 0.000000 38 H 1.095283 1.770612 0.000000 39 C 1.520352 2.160387 2.150993 0.000000 40 H 2.174324 2.571167 2.454008 1.091575 0.000000 41 H 2.169164 2.468724 3.065728 1.095910 1.771101 42 C 7.892798 8.207281 7.799831 6.692919 5.765020 43 H 8.792836 9.141129 8.613435 7.638118 6.708601 44 H 7.527308 7.727201 7.399054 6.447464 5.435017 45 H 8.291053 8.556641 8.332423 6.998426 6.120878 46 H 7.019281 7.825992 6.810746 5.876156 5.441938 41 42 43 44 45 41 H 0.000000 42 C 6.972088 0.000000 43 H 7.983205 1.094955 0.000000 44 H 6.757358 1.094658 1.775605 0.000000 45 H 7.111581 1.096468 1.777615 1.777181 0.000000 46 H 6.402204 4.161846 4.403074 4.817866 4.711940 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.814121 -1.213395 1.000266 2 8 0 3.419972 1.393484 -0.028488 3 8 0 3.045858 -1.810052 0.892101 4 8 0 1.199762 -1.460481 2.047326 5 6 0 3.795199 -1.713280 -0.325997 6 1 0 4.300323 -2.679590 -0.399947 7 6 0 4.843109 -0.597013 -0.327960 8 1 0 5.254631 -0.486642 0.684055 9 1 0 5.667217 -0.936049 -0.969332 10 6 0 4.397226 0.771833 -0.854694 11 1 0 3.970722 0.625979 -1.860983 12 8 0 1.436555 -0.476399 0.036276 13 1 0 -0.050315 0.364446 0.265044 14 1 0 2.628360 0.815092 -0.026507 15 7 0 -0.956564 0.860853 0.359964 16 7 0 -3.264848 0.718619 0.395406 17 6 0 -2.066336 0.148657 0.327931 18 6 0 -1.934920 -1.340170 0.170504 19 1 0 -2.428853 -1.837066 1.013810 20 1 0 -0.873105 -1.582113 0.241497 21 6 0 -2.509167 -1.854177 -1.163635 22 1 0 -2.048292 -2.826945 -1.363360 23 1 0 -2.193227 -1.185119 -1.974152 24 6 0 -4.030335 -2.022667 -1.174421 25 1 0 -4.332240 -2.440593 -2.141431 26 1 0 -4.306100 -2.765989 -0.413522 27 6 0 -4.826121 -0.741556 -0.915303 28 1 0 -4.661646 -0.013025 -1.719759 29 1 0 -5.895028 -0.983274 -0.919322 30 6 0 -4.501632 -0.076100 0.423092 31 1 0 -5.295288 0.617632 0.705517 32 1 0 -4.437090 -0.819539 1.224483 33 6 0 -3.419293 2.180943 0.410378 34 1 0 -4.308578 2.421287 -0.177475 35 1 0 -3.596783 2.503963 1.442573 36 6 0 -2.198423 2.869293 -0.179079 37 1 0 -2.272829 3.945704 -0.008846 38 1 0 -2.160724 2.698107 -1.260245 39 6 0 -0.940150 2.313777 0.468703 40 1 0 -0.038059 2.674368 -0.029032 41 1 0 -0.883938 2.599509 1.525215 42 6 0 5.573113 1.731942 -0.957493 43 1 0 6.337015 1.342943 -1.638713 44 1 0 5.237964 2.703759 -1.333690 45 1 0 6.030952 1.881243 0.027562 46 1 0 3.109270 -1.615328 -1.172497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5696215 0.1499075 0.1312368 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.4983031135 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.4614113236 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373362499 A.U. after 10 cycles Convg = 0.9187D-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 6 -0.000078875 -0.000174638 -0.000225816 2 8 -0.000099526 0.000098130 -0.000024622 3 8 0.000077229 0.000204939 -0.000083151 4 8 0.000043661 -0.000039571 0.000010860 5 6 -0.000179279 -0.000051358 -0.000012852 6 1 0.000032011 -0.000025031 0.000024829 7 6 0.000066360 0.000010874 -0.000014671 8 1 -0.000022399 0.000043264 -0.000021103 9 1 -0.000043307 0.000008298 0.000033078 10 6 0.000049069 -0.000038998 0.000061927 11 1 0.000058621 -0.000028355 0.000050687 12 8 -0.000405433 0.000369408 0.000834068 13 1 0.001078527 -0.001343338 -0.001460048 14 1 -0.000076851 -0.000061408 0.000080511 15 7 -0.000554191 0.000876745 0.000828556 16 7 0.000054614 0.000069898 0.000045439 17 6 -0.000103119 -0.000046583 -0.000066765 18 6 0.000005821 0.000014087 0.000165632 19 1 -0.000029175 -0.000002028 -0.000046138 20 1 0.000008938 0.000010559 -0.000124987 21 6 0.000029641 0.000018783 -0.000009735 22 1 -0.000015090 -0.000007594 0.000012905 23 1 0.000010942 -0.000001612 0.000014447 24 6 -0.000027205 0.000006312 -0.000001125 25 1 0.000024886 0.000009007 0.000000600 26 1 0.000004204 -0.000013035 0.000010389 27 6 -0.000020676 -0.000036965 0.000035482 28 1 0.000007374 0.000016301 0.000005671 29 1 0.000007557 0.000018871 -0.000030657 30 6 -0.000045629 0.000026825 -0.000029247 31 1 0.000006316 0.000008006 0.000000427 32 1 0.000012815 -0.000017105 -0.000025481 33 6 0.000009857 -0.000038422 -0.000059743 34 1 0.000002493 0.000003691 -0.000003753 35 1 0.000012626 0.000009843 -0.000004925 36 6 -0.000019905 -0.000043624 -0.000003264 37 1 -0.000012663 0.000016147 -0.000026810 38 1 0.000003149 0.000009930 0.000011832 39 6 0.000033837 0.000037027 0.000053284 40 1 -0.000013969 0.000013948 -0.000001310 41 1 -0.000016447 0.000002632 -0.000024415 42 6 0.000080547 0.000024796 -0.000027822 43 1 0.000034390 -0.000056113 0.000024427 44 1 0.000015617 0.000075602 0.000072863 45 1 -0.000076459 0.000028976 -0.000086070 46 1 0.000069094 -0.000007119 0.000036599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460048 RMS 0.000244512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000358266 RMS 0.000051933 Search for a local minimum. Step number 16 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.46D-05 DEPred=-1.03D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.7223D-01 8.0421D-02 Trust test= 1.41D+00 RLast= 2.68D-02 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00288 0.00311 0.00490 0.00520 0.00554 Eigenvalues --- 0.00595 0.00630 0.00771 0.00791 0.00980 Eigenvalues --- 0.01122 0.01224 0.01444 0.01606 0.01731 Eigenvalues --- 0.01813 0.02018 0.02649 0.02997 0.03495 Eigenvalues --- 0.03542 0.03675 0.03853 0.04171 0.04482 Eigenvalues --- 0.04560 0.04669 0.04733 0.04761 0.04768 Eigenvalues --- 0.04986 0.05046 0.05237 0.05309 0.05526 Eigenvalues --- 0.05663 0.05717 0.05722 0.05885 0.05978 Eigenvalues --- 0.06118 0.06179 0.06461 0.07209 0.07304 Eigenvalues --- 0.07723 0.07852 0.08084 0.08517 0.08606 Eigenvalues --- 0.08730 0.08768 0.09065 0.09090 0.09315 Eigenvalues --- 0.09471 0.09593 0.09826 0.10024 0.10710 Eigenvalues --- 0.11867 0.12062 0.12465 0.12657 0.12770 Eigenvalues --- 0.13948 0.14237 0.15946 0.16009 0.16036 Eigenvalues --- 0.16237 0.17046 0.17137 0.19294 0.19458 Eigenvalues --- 0.19979 0.20412 0.20793 0.21875 0.22500 Eigenvalues --- 0.23480 0.23921 0.25025 0.26064 0.27312 Eigenvalues --- 0.27419 0.28798 0.28990 0.29059 0.29196 Eigenvalues --- 0.29470 0.29691 0.30282 0.31173 0.31609 Eigenvalues --- 0.33353 0.33798 0.33859 0.33910 0.33929 Eigenvalues --- 0.33936 0.33976 0.34010 0.34118 0.34130 Eigenvalues --- 0.34136 0.34141 0.34161 0.34187 0.34227 Eigenvalues --- 0.34237 0.34261 0.34278 0.34444 0.34507 Eigenvalues --- 0.34536 0.34583 0.34609 0.34638 0.34833 Eigenvalues --- 0.35084 0.36721 0.40490 0.43083 0.46952 Eigenvalues --- 0.50836 0.52101 0.54750 0.59475 0.75526 Eigenvalues --- 0.78335 1.054591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.23519479D-06. DIIS coeffs: 1.47192 -0.58678 0.38716 -0.79941 0.52710 Iteration 1 RMS(Cart)= 0.01653574 RMS(Int)= 0.00008482 Iteration 2 RMS(Cart)= 0.00020233 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59442 -0.00009 0.00003 -0.00055 -0.00051 2.59391 R2 2.34114 0.00001 -0.00016 -0.00002 -0.00018 2.34096 R3 2.40151 0.00021 0.00040 0.00035 0.00075 2.40226 R4 2.68852 -0.00011 -0.00015 0.00016 0.00001 2.68854 R5 1.85270 -0.00003 -0.00005 0.00025 0.00020 1.85289 R6 2.70874 0.00012 0.00011 0.00022 0.00033 2.70906 R7 2.06523 0.00001 0.00003 -0.00004 -0.00002 2.06522 R8 2.89330 0.00008 0.00040 -0.00049 -0.00009 2.89321 R9 2.06720 0.00007 0.00009 -0.00010 -0.00001 2.06720 R10 2.07501 0.00005 0.00015 -0.00008 0.00007 2.07507 R11 2.07479 0.00004 0.00004 0.00014 0.00018 2.07498 R12 2.89690 0.00007 -0.00001 0.00002 0.00001 2.89691 R13 2.08367 0.00007 0.00016 -0.00008 0.00008 2.08375 R14 2.87530 -0.00001 0.00005 -0.00004 0.00001 2.87531 R15 3.25677 0.00018 -0.00198 0.00275 0.00077 3.25754 R16 3.32306 0.00002 -0.00073 0.00132 0.00059 3.32365 R17 1.96087 0.00001 0.00007 0.00016 0.00023 1.96111 R18 2.49261 -0.00004 -0.00026 0.00001 -0.00025 2.49236 R19 2.75348 0.00005 0.00007 0.00012 0.00019 2.75367 R20 2.51116 0.00008 0.00009 0.00011 0.00021 2.51137 R21 2.77859 -0.00004 -0.00009 0.00002 -0.00007 2.77852 R22 2.77891 -0.00004 -0.00010 -0.00016 -0.00026 2.77865 R23 2.84004 -0.00003 -0.00013 -0.00016 -0.00029 2.83975 R24 2.07185 0.00003 0.00005 0.00005 0.00010 2.07195 R25 2.06234 0.00000 0.00004 -0.00005 0.00000 2.06233 R26 2.91158 0.00004 0.00009 -0.00020 -0.00011 2.91147 R27 2.06886 0.00001 0.00003 0.00000 0.00003 2.06889 R28 2.07388 0.00001 0.00001 0.00004 0.00005 2.07393 R29 2.89224 0.00000 0.00002 -0.00010 -0.00009 2.89216 R30 2.07088 0.00001 -0.00001 0.00004 0.00003 2.07091 R31 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R32 2.89175 -0.00001 0.00009 -0.00011 -0.00001 2.89174 R33 2.07436 0.00002 0.00004 -0.00001 0.00003 2.07439 R34 2.07096 0.00001 -0.00001 0.00001 0.00000 2.07096 R35 2.89037 0.00001 -0.00001 0.00017 0.00016 2.89053 R36 2.06224 0.00001 0.00002 0.00001 0.00003 2.06227 R37 2.06931 0.00002 0.00004 -0.00001 0.00003 2.06934 R38 2.06505 0.00001 0.00003 0.00001 0.00004 2.06509 R39 2.07119 0.00000 0.00004 -0.00001 0.00004 2.07122 R40 2.87326 0.00000 0.00006 0.00002 0.00008 2.87334 R41 2.06420 0.00001 0.00001 0.00003 0.00004 2.06424 R42 2.06979 0.00001 0.00005 -0.00001 0.00004 2.06983 R43 2.87305 -0.00005 -0.00005 -0.00002 -0.00007 2.87298 R44 2.06278 0.00002 0.00005 0.00004 0.00009 2.06287 R45 2.07097 0.00002 0.00007 -0.00002 0.00005 2.07102 R46 2.06917 0.00002 0.00005 0.00001 0.00006 2.06922 R47 2.06860 0.00010 0.00017 0.00001 0.00018 2.06879 R48 2.07202 0.00012 0.00027 -0.00005 0.00022 2.07225 A1 2.00956 0.00005 0.00023 -0.00010 0.00013 2.00968 A2 2.04747 -0.00005 0.00029 -0.00032 -0.00002 2.04745 A3 2.22615 0.00000 -0.00053 0.00042 -0.00011 2.22604 A4 1.87341 -0.00021 -0.00096 -0.00078 -0.00173 1.87168 A5 2.10206 0.00000 0.00034 0.00013 0.00047 2.10253 A6 1.81258 -0.00008 0.00009 -0.00047 -0.00038 1.81220 A7 1.99118 0.00018 0.00094 -0.00096 -0.00002 1.99116 A8 1.91329 -0.00008 -0.00071 0.00124 0.00053 1.91382 A9 1.90521 0.00003 0.00016 0.00003 0.00019 1.90540 A10 1.89297 0.00000 -0.00024 0.00030 0.00005 1.89302 A11 1.94216 -0.00006 -0.00025 -0.00012 -0.00036 1.94180 A12 1.90563 0.00002 0.00053 -0.00041 0.00012 1.90575 A13 1.86434 0.00000 -0.00023 0.00005 -0.00018 1.86416 A14 2.04023 0.00004 0.00016 -0.00017 -0.00001 2.04023 A15 1.86306 0.00000 -0.00011 -0.00008 -0.00019 1.86288 A16 1.91340 -0.00002 0.00013 -0.00002 0.00011 1.91351 A17 1.86851 -0.00004 -0.00054 0.00066 0.00012 1.86863 A18 1.97188 0.00001 -0.00016 -0.00014 -0.00030 1.97158 A19 1.89873 0.00001 0.00040 -0.00060 -0.00020 1.89854 A20 1.86959 -0.00004 -0.00065 0.00127 0.00062 1.87022 A21 1.88386 0.00000 0.00016 0.00000 0.00015 1.88401 A22 1.94108 0.00001 0.00002 -0.00011 -0.00009 1.94099 A23 1.89731 0.00001 0.00025 -0.00045 -0.00020 1.89711 A24 2.02482 -0.00015 -0.00334 -0.00453 -0.00787 2.01695 A25 3.09793 -0.00014 -0.00046 -0.00071 -0.00118 3.09676 A26 2.06495 0.00012 -0.00008 0.00059 0.00051 2.06546 A27 2.06465 -0.00012 -0.00002 -0.00062 -0.00064 2.06401 A28 2.15279 0.00000 0.00007 -0.00002 0.00005 2.15284 A29 2.12677 0.00000 0.00007 -0.00011 -0.00004 2.12673 A30 2.11971 0.00004 0.00000 0.00012 0.00012 2.11983 A31 2.03637 -0.00004 -0.00005 0.00002 -0.00003 2.03634 A32 2.12470 -0.00004 0.00007 -0.00002 0.00005 2.12475 A33 2.05315 0.00004 -0.00029 0.00039 0.00010 2.05325 A34 2.10492 0.00000 0.00021 -0.00035 -0.00014 2.10477 A35 1.90605 0.00000 -0.00007 -0.00014 -0.00021 1.90584 A36 1.87327 -0.00001 -0.00015 0.00022 0.00007 1.87334 A37 1.96991 -0.00003 0.00016 0.00009 0.00025 1.97016 A38 1.86274 -0.00006 0.00001 -0.00085 -0.00084 1.86190 A39 1.92509 0.00003 0.00028 -0.00020 0.00008 1.92517 A40 1.92303 0.00006 -0.00024 0.00083 0.00059 1.92362 A41 1.87286 0.00000 -0.00011 -0.00001 -0.00012 1.87274 A42 1.90586 0.00000 -0.00004 0.00013 0.00008 1.90595 A43 1.99683 0.00001 0.00020 -0.00032 -0.00013 1.99670 A44 1.86061 0.00000 -0.00007 0.00001 -0.00005 1.86056 A45 1.89578 0.00000 0.00020 0.00009 0.00029 1.89607 A46 1.92627 -0.00001 -0.00018 0.00012 -0.00007 1.92620 A47 1.89865 0.00002 -0.00005 0.00025 0.00020 1.89885 A48 1.89548 0.00000 0.00008 0.00002 0.00010 1.89558 A49 2.00811 0.00000 -0.00004 -0.00014 -0.00018 2.00793 A50 1.85866 -0.00001 -0.00007 0.00001 -0.00006 1.85861 A51 1.90226 -0.00002 -0.00004 -0.00015 -0.00019 1.90207 A52 1.89500 0.00000 0.00012 0.00002 0.00013 1.89513 A53 1.93223 0.00000 -0.00003 -0.00007 -0.00010 1.93213 A54 1.89858 0.00001 0.00018 -0.00006 0.00012 1.89871 A55 1.98459 0.00001 0.00001 0.00021 0.00022 1.98481 A56 1.86486 0.00000 -0.00004 0.00006 0.00003 1.86488 A57 1.89730 0.00000 0.00007 0.00003 0.00010 1.89740 A58 1.88189 -0.00003 -0.00020 -0.00018 -0.00038 1.88150 A59 1.97918 -0.00003 -0.00011 0.00033 0.00022 1.97940 A60 1.84732 0.00001 -0.00008 0.00014 0.00007 1.84739 A61 1.90832 0.00002 0.00018 -0.00007 0.00012 1.90844 A62 1.92703 0.00000 0.00001 -0.00014 -0.00013 1.92690 A63 1.93640 0.00001 0.00002 -0.00016 -0.00013 1.93627 A64 1.85986 0.00000 -0.00003 -0.00013 -0.00016 1.85970 A65 1.87413 0.00001 -0.00004 0.00004 0.00000 1.87413 A66 1.89618 0.00000 -0.00005 0.00017 0.00013 1.89630 A67 1.94112 -0.00001 -0.00004 -0.00001 -0.00005 1.94107 A68 1.88600 -0.00001 -0.00004 -0.00006 -0.00010 1.88590 A69 1.92337 -0.00001 0.00004 -0.00007 -0.00004 1.92333 A70 1.94090 0.00001 0.00013 -0.00007 0.00006 1.94096 A71 1.90818 0.00000 0.00002 0.00007 0.00009 1.90827 A72 1.91725 0.00001 0.00001 -0.00015 -0.00014 1.91711 A73 1.91128 0.00000 0.00010 0.00014 0.00024 1.91152 A74 1.88620 0.00000 -0.00002 -0.00004 -0.00006 1.88614 A75 1.92841 -0.00001 -0.00007 -0.00021 -0.00028 1.92813 A76 1.91239 0.00000 -0.00005 0.00018 0.00013 1.91252 A77 1.89993 0.00002 0.00012 0.00023 0.00035 1.90028 A78 1.88040 0.00000 0.00002 -0.00016 -0.00013 1.88026 A79 1.90976 -0.00002 -0.00003 0.00000 -0.00003 1.90973 A80 1.94870 -0.00001 -0.00003 -0.00019 -0.00022 1.94848 A81 1.93686 0.00000 -0.00003 0.00021 0.00017 1.93703 A82 1.88711 0.00000 -0.00005 -0.00011 -0.00015 1.88696 A83 1.93588 -0.00011 -0.00052 -0.00024 -0.00076 1.93512 A84 1.92496 0.00004 0.00008 -0.00002 0.00006 1.92502 A85 1.92615 0.00003 0.00015 0.00022 0.00037 1.92652 A86 1.89145 0.00002 0.00004 0.00015 0.00018 1.89163 A87 1.89230 0.00003 -0.00004 0.00001 -0.00003 1.89227 A88 1.89200 0.00000 0.00031 -0.00011 0.00020 1.89219 D1 3.03065 0.00000 -0.00296 0.00056 -0.00240 3.02825 D2 -0.11602 -0.00023 -0.00286 -0.00010 -0.00296 -0.11898 D3 -3.05187 0.00036 0.00733 0.00995 0.01728 -3.03458 D4 0.08394 0.00010 0.00745 0.00919 0.01664 0.10058 D5 -1.08672 -0.00002 -0.00068 -0.00165 -0.00234 -1.08906 D6 1.00494 -0.00001 -0.00031 -0.00216 -0.00248 1.00246 D7 3.05294 -0.00001 -0.00016 -0.00232 -0.00247 3.05047 D8 -2.52505 0.00000 -0.00165 0.00094 -0.00071 -2.52576 D9 1.68608 -0.00008 -0.00239 0.00171 -0.00068 1.68540 D10 -0.50516 -0.00008 -0.00221 0.00160 -0.00061 -0.50577 D11 0.59384 0.00000 -0.00101 0.00265 0.00164 0.59549 D12 2.60236 0.00001 -0.00099 0.00238 0.00139 2.60374 D13 -1.58996 -0.00002 -0.00177 0.00316 0.00139 -1.58857 D14 -1.42474 -0.00003 -0.00178 0.00379 0.00201 -1.42274 D15 0.58377 -0.00002 -0.00177 0.00352 0.00175 0.58552 D16 2.67464 -0.00005 -0.00254 0.00430 0.00175 2.67640 D17 2.76977 -0.00001 -0.00143 0.00347 0.00204 2.77182 D18 -1.50490 0.00000 -0.00141 0.00320 0.00179 -1.50311 D19 0.58597 -0.00003 -0.00219 0.00398 0.00179 0.58776 D20 1.15860 0.00005 0.00460 -0.00025 0.00436 1.16296 D21 -0.94158 0.00003 0.00409 0.00060 0.00469 -0.93690 D22 -3.02138 0.00001 0.00367 0.00122 0.00489 -3.01649 D23 -1.02129 0.00001 0.00364 0.00046 0.00410 -1.01719 D24 -3.12148 -0.00001 0.00313 0.00130 0.00443 -3.11705 D25 1.08192 -0.00003 0.00271 0.00192 0.00463 1.08655 D26 -3.03593 0.00004 0.00399 0.00021 0.00420 -3.03173 D27 1.14707 0.00002 0.00348 0.00105 0.00453 1.15160 D28 -0.93273 0.00000 0.00306 0.00167 0.00473 -0.92799 D29 -3.07372 0.00001 0.00037 0.00327 0.00363 -3.07009 D30 -0.97808 -0.00002 0.00013 0.00328 0.00341 -0.97467 D31 1.11198 0.00002 0.00066 0.00326 0.00392 1.11591 D32 1.04695 0.00001 0.00099 0.00265 0.00364 1.05059 D33 -3.14060 -0.00001 0.00075 0.00266 0.00342 -3.13718 D34 -1.05053 0.00003 0.00128 0.00265 0.00393 -1.04660 D35 -1.02478 0.00000 0.00063 0.00301 0.00363 -1.02115 D36 1.07086 -0.00002 0.00039 0.00302 0.00341 1.07426 D37 -3.12227 0.00002 0.00092 0.00301 0.00392 -3.11834 D38 -2.41680 -0.00026 -0.01094 -0.01911 -0.03005 -2.44685 D39 1.18066 -0.00007 -0.00410 0.01147 0.00737 1.18802 D40 -1.91934 -0.00006 -0.00366 0.01288 0.00922 -1.91012 D41 -3.09912 0.00002 0.00060 0.00126 0.00187 -3.09725 D42 0.01154 0.00000 0.00016 0.00174 0.00191 0.01345 D43 -0.00137 0.00000 0.00013 -0.00024 -0.00011 -0.00148 D44 3.10928 -0.00002 -0.00030 0.00023 -0.00007 3.10922 D45 2.58035 -0.00001 -0.00002 -0.00080 -0.00081 2.57953 D46 0.46431 -0.00001 -0.00006 -0.00062 -0.00068 0.46363 D47 -1.58345 0.00000 0.00000 -0.00040 -0.00040 -1.58385 D48 -0.51740 0.00001 0.00045 0.00067 0.00113 -0.51627 D49 -2.63344 0.00000 0.00041 0.00086 0.00127 -2.63217 D50 1.60199 0.00002 0.00047 0.00107 0.00154 1.60353 D51 -3.09091 -0.00001 0.00004 0.00086 0.00090 -3.09001 D52 0.08252 0.00000 0.00049 0.00036 0.00085 0.08337 D53 0.07922 -0.00002 -0.00073 -0.00031 -0.00104 0.07818 D54 -3.03053 0.00000 -0.00028 -0.00081 -0.00109 -3.03162 D55 -1.24528 -0.00002 -0.00016 0.00001 -0.00016 -1.24544 D56 2.92282 0.00000 -0.00006 -0.00011 -0.00017 2.92265 D57 0.92559 -0.00001 -0.00007 -0.00001 -0.00008 0.92551 D58 1.86906 -0.00001 0.00058 0.00112 0.00170 1.87076 D59 -0.24602 0.00001 0.00068 0.00100 0.00168 -0.24434 D60 -2.24325 -0.00001 0.00067 0.00111 0.00177 -2.24148 D61 2.48554 0.00000 0.00061 0.00023 0.00084 2.48638 D62 -1.76185 0.00000 0.00052 0.00026 0.00078 -1.76106 D63 0.37996 0.00001 0.00062 0.00029 0.00091 0.38087 D64 -0.62892 0.00000 -0.00013 -0.00088 -0.00101 -0.62993 D65 1.40688 0.00000 -0.00022 -0.00084 -0.00106 1.40582 D66 -2.73451 0.00001 -0.00012 -0.00081 -0.00093 -2.73544 D67 2.14223 0.00000 -0.00072 0.00012 -0.00061 2.14162 D68 0.12915 0.00007 -0.00061 0.00107 0.00045 0.12961 D69 -1.99299 0.00002 -0.00031 -0.00018 -0.00049 -1.99348 D70 -1.02994 -0.00002 -0.00115 0.00059 -0.00056 -1.03050 D71 -3.04301 0.00005 -0.00104 0.00154 0.00050 -3.04251 D72 1.11804 0.00000 -0.00074 0.00029 -0.00045 1.11759 D73 2.77281 0.00000 0.00020 -0.00098 -0.00078 2.77203 D74 0.76255 0.00000 0.00036 -0.00106 -0.00070 0.76185 D75 -1.40593 0.00000 0.00049 -0.00107 -0.00058 -1.40651 D76 -1.37303 -0.00001 0.00042 -0.00124 -0.00082 -1.37385 D77 2.89990 0.00000 0.00058 -0.00132 -0.00074 2.89916 D78 0.73142 0.00000 0.00071 -0.00134 -0.00062 0.73080 D79 0.67904 -0.00002 0.00045 -0.00190 -0.00145 0.67759 D80 -1.33121 -0.00001 0.00061 -0.00198 -0.00137 -1.33258 D81 2.78349 -0.00001 0.00075 -0.00200 -0.00125 2.78224 D82 -3.08912 -0.00001 -0.00013 0.00021 0.00008 -3.08903 D83 -1.07283 -0.00001 -0.00019 0.00037 0.00018 -1.07266 D84 1.05466 0.00000 -0.00001 0.00031 0.00031 1.05497 D85 -0.99743 0.00000 -0.00001 0.00006 0.00005 -0.99738 D86 1.01885 0.00000 -0.00007 0.00021 0.00015 1.01900 D87 -3.13684 0.00000 0.00012 0.00016 0.00028 -3.13656 D88 1.03650 -0.00001 -0.00007 0.00020 0.00012 1.03662 D89 3.05278 -0.00001 -0.00013 0.00035 0.00022 3.05300 D90 -1.10291 0.00000 0.00005 0.00029 0.00034 -1.10256 D91 1.12341 0.00000 -0.00011 0.00058 0.00046 1.12387 D92 -3.11566 0.00002 -0.00006 0.00057 0.00051 -3.11515 D93 -1.01843 0.00000 -0.00019 0.00044 0.00025 -1.01818 D94 -1.01406 -0.00001 0.00001 0.00046 0.00048 -1.01358 D95 1.03006 0.00000 0.00006 0.00046 0.00053 1.03058 D96 3.12728 -0.00001 -0.00006 0.00033 0.00027 3.12755 D97 -3.03202 0.00000 0.00005 0.00053 0.00057 -3.03145 D98 -0.98791 0.00002 0.00010 0.00052 0.00062 -0.98729 D99 1.10932 0.00000 -0.00003 0.00039 0.00036 1.10968 D100 1.39399 0.00001 0.00007 -0.00054 -0.00047 1.39352 D101 -2.81954 -0.00001 -0.00009 -0.00024 -0.00033 -2.81987 D102 -0.76158 -0.00001 -0.00011 -0.00058 -0.00069 -0.76227 D103 -0.76693 0.00000 0.00005 -0.00062 -0.00057 -0.76750 D104 1.30272 -0.00001 -0.00012 -0.00031 -0.00043 1.30230 D105 -2.92250 -0.00001 -0.00013 -0.00066 -0.00079 -2.92328 D106 -2.78257 0.00001 0.00016 -0.00061 -0.00045 -2.78301 D107 -0.71292 0.00000 0.00000 -0.00030 -0.00031 -0.71322 D108 1.34505 0.00000 -0.00002 -0.00065 -0.00066 1.34438 D109 -2.98482 0.00001 0.00000 0.00031 0.00031 -2.98451 D110 1.23131 0.00000 0.00001 0.00040 0.00041 1.23172 D111 -0.86972 0.00000 0.00000 0.00019 0.00018 -0.86954 D112 1.22203 0.00001 0.00006 0.00031 0.00037 1.22240 D113 -0.84502 0.00000 0.00007 0.00040 0.00047 -0.84455 D114 -2.94606 0.00000 0.00005 0.00019 0.00024 -2.94582 D115 -0.86899 0.00002 0.00000 0.00048 0.00048 -0.86851 D116 -2.93604 0.00001 0.00001 0.00057 0.00058 -2.93546 D117 1.24611 0.00000 -0.00001 0.00036 0.00035 1.24646 D118 0.92127 0.00000 -0.00048 -0.00058 -0.00106 0.92022 D119 2.99500 0.00001 -0.00040 -0.00073 -0.00113 2.99387 D120 -1.18149 0.00000 -0.00050 -0.00086 -0.00136 -1.18285 D121 3.02409 0.00000 -0.00043 -0.00053 -0.00096 3.02314 D122 -1.18536 0.00000 -0.00035 -0.00068 -0.00103 -1.18640 D123 0.92133 0.00000 -0.00045 -0.00081 -0.00126 0.92007 D124 -1.18272 -0.00001 -0.00053 -0.00059 -0.00112 -1.18384 D125 0.89100 0.00000 -0.00045 -0.00075 -0.00119 0.88981 D126 2.99770 0.00000 -0.00055 -0.00087 -0.00142 2.99628 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.072985 0.001800 NO RMS Displacement 0.016637 0.001200 NO Predicted change in Energy=-1.376772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804747 -1.073133 -1.292594 2 8 0 -3.469661 1.054257 0.480580 3 8 0 -3.006867 -1.734945 -1.324858 4 8 0 -1.223569 -0.983856 -2.382937 5 6 0 -3.709229 -2.025985 -0.109490 6 1 0 -4.173637 -2.996344 -0.302070 7 6 0 -4.797874 -1.008475 0.242014 8 1 0 -5.255384 -0.635029 -0.683732 9 1 0 -5.580995 -1.555594 0.783359 10 6 0 -4.382884 0.173975 1.124971 11 1 0 -3.905152 -0.230933 2.032558 12 8 0 -1.417990 -0.620711 -0.169323 13 1 0 0.011312 0.342193 -0.207482 14 1 0 -2.656602 0.540597 0.289568 15 7 0 0.885347 0.901442 -0.190922 16 7 0 3.194428 0.918390 -0.323480 17 6 0 2.031692 0.277343 -0.380364 18 6 0 1.986536 -1.204586 -0.625399 19 1 0 2.470024 -1.426370 -1.584153 20 1 0 0.937136 -1.484780 -0.731580 21 6 0 2.643229 -2.019074 0.505563 22 1 0 2.242876 -3.036478 0.448845 23 1 0 2.327397 -1.611366 1.474313 24 6 0 4.170191 -2.089409 0.429659 25 1 0 4.534853 -2.730545 1.240161 26 1 0 4.452147 -2.584047 -0.510228 27 6 0 4.885380 -0.738595 0.503463 28 1 0 4.717425 -0.263332 1.478608 29 1 0 5.964747 -0.905289 0.413017 30 6 0 4.469310 0.238894 -0.597028 31 1 0 5.212422 1.031018 -0.703199 32 1 0 4.410536 -0.265800 -1.567058 33 6 0 3.270196 2.338638 0.049649 34 1 0 4.169499 2.469141 0.656638 35 1 0 3.386601 2.934969 -0.862575 36 6 0 2.040445 2.767789 0.834174 37 1 0 2.050000 3.853239 0.956367 38 1 0 2.057998 2.313591 1.830713 39 6 0 0.787044 2.326847 0.095315 40 1 0 -0.110720 2.484160 0.696075 41 1 0 0.669964 2.879818 -0.843614 42 6 0 -5.590057 1.003114 1.537723 43 1 0 -6.303493 0.397402 2.106157 44 1 0 -5.276514 1.845020 2.163320 45 1 0 -6.100998 1.400656 0.652624 46 1 0 -2.994082 -2.140789 0.710286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.231388 0.000000 3 O 1.372636 3.354613 0.000000 4 O 1.238785 4.171159 2.205407 0.000000 5 C 2.436127 3.145388 1.433575 3.526061 0.000000 6 H 3.208040 4.185151 1.999644 4.133161 1.092866 7 C 3.364225 2.464940 2.488082 4.434708 1.531022 8 H 3.531224 2.719947 2.583928 4.389136 2.157569 9 H 4.336173 3.370568 3.332098 5.416593 2.126488 10 C 3.747891 1.422712 3.396919 4.860789 2.611040 11 H 4.022143 2.061553 3.786978 5.220572 2.801601 12 O 1.271221 2.727131 2.258607 2.251614 2.688522 13 H 2.545326 3.619065 3.830461 2.831244 4.411383 14 H 2.415164 0.980508 2.811964 3.394087 2.802609 15 N 3.514147 4.409122 4.835874 3.578660 5.448541 16 N 5.467824 6.713796 6.819018 5.232457 7.508370 17 C 4.168238 5.622251 5.507127 4.024630 6.191678 18 C 3.851786 6.007965 5.069970 3.666393 5.777768 19 H 4.299238 6.759917 5.491702 3.804799 6.381014 20 H 2.828800 5.228373 3.996213 2.765239 4.718962 21 C 4.890058 6.842032 5.945987 4.936318 6.382168 22 H 4.823959 7.026250 5.692083 4.924275 6.063035 23 H 5.002007 6.457471 6.025363 5.280294 6.254694 24 C 6.300702 8.261510 7.396900 6.182684 7.898099 25 H 7.025126 8.886727 8.027956 7.024043 8.383487 26 H 6.484110 8.773483 7.551258 6.187197 8.190244 27 C 6.935094 8.545264 8.162293 6.760970 8.712083 28 H 7.132606 8.352273 8.348039 7.122225 8.754285 29 H 7.956275 9.635997 9.175969 7.713327 9.752681 30 C 6.447403 8.053155 7.766530 6.090439 8.500346 31 H 7.349523 8.762444 8.694465 6.950051 9.449530 32 H 6.273504 8.248204 7.565376 5.737978 8.435244 33 C 6.260738 6.874664 7.608210 6.095110 8.233325 34 H 7.213794 7.771078 8.549906 7.088539 9.103157 35 H 6.572662 7.235293 7.930841 6.238779 8.690743 36 C 5.836207 5.781218 7.100097 5.922705 7.545166 37 H 6.647257 6.207038 7.874242 6.727904 8.298798 38 H 6.012133 5.827846 7.211181 6.276678 7.473769 39 C 4.494834 4.459535 5.736620 4.598375 6.261435 40 H 4.413486 3.656986 5.502061 4.769265 5.825772 41 H 4.685253 4.714091 5.920027 4.569788 6.616886 42 C 5.162370 2.369862 4.729080 6.195631 3.927628 43 H 5.826894 3.332351 5.214068 6.918488 4.184747 44 H 5.701940 2.592612 5.489520 6.715457 4.754654 45 H 5.325530 2.659610 4.828671 6.220116 4.247734 46 H 2.562408 3.238404 2.075255 3.747165 1.093914 6 7 8 9 10 6 H 0.000000 7 C 2.153444 0.000000 8 H 2.625195 1.098081 0.000000 9 H 2.287918 1.098030 1.762333 0.000000 10 C 3.482981 1.532978 2.164983 2.131568 0.000000 11 H 3.629059 2.146526 3.060171 2.474606 1.102675 12 O 3.640720 3.426831 3.871745 4.371752 3.331263 13 H 5.354304 5.015438 5.377718 5.988092 4.594853 14 H 3.893762 2.643280 3.013814 3.631793 1.952526 15 N 6.387363 6.011175 6.349187 6.985687 5.478598 16 N 8.343500 8.240721 8.598966 9.184429 7.750343 17 C 7.016357 6.977368 7.350233 7.916243 6.589651 18 C 6.423603 6.842447 7.264517 7.705539 6.747869 19 H 6.945991 7.505455 7.817858 8.392896 7.540743 20 H 5.346896 5.836530 6.250733 6.692240 5.873743 21 C 6.933757 7.514039 8.106669 8.241956 7.386433 22 H 6.460427 7.329920 7.954469 7.969810 7.393568 23 H 6.880199 7.256137 7.944114 7.938714 6.952507 24 C 8.424810 9.034922 9.601891 9.772189 8.874764 25 H 8.847990 9.542621 10.195160 10.194094 9.379527 26 H 8.638141 9.413352 9.902774 10.168334 9.398848 27 C 9.370811 9.690541 10.210545 10.501944 9.333796 28 H 9.470541 9.624205 10.211307 10.402440 9.117670 29 H 10.376449 10.764474 11.276845 11.569970 10.428094 30 C 9.233325 9.388323 9.764268 10.302149 9.018360 31 H 10.221480 10.259580 10.599578 11.198136 9.805438 32 H 9.096378 9.413773 9.713217 10.344984 9.206772 33 C 9.164954 8.736929 9.059032 9.697781 8.025690 34 H 10.019908 9.627020 10.013035 10.549250 8.867376 35 H 9.625583 9.151858 9.352046 10.163269 8.481646 36 C 8.551672 7.834120 8.192211 8.762452 6.933367 37 H 9.339920 8.428519 8.729439 9.355078 7.412651 38 H 8.460346 7.782228 8.276614 8.626804 6.823561 39 C 7.287155 6.506705 6.774257 7.489905 5.694137 40 H 6.894890 5.862942 6.172582 6.800819 4.875683 41 H 7.634332 6.796666 6.891260 7.835458 6.060378 42 C 4.624580 2.520497 2.780356 2.667608 1.521546 43 H 4.674757 2.778203 3.154033 2.466981 2.168268 44 H 5.543761 3.473176 3.775817 3.682551 2.160818 45 H 4.894872 2.769593 2.577775 3.004482 2.163279 46 H 1.774313 2.180614 3.053536 2.653282 2.731093 11 12 13 14 15 11 H 0.000000 12 O 3.344574 0.000000 13 H 4.548069 1.723817 0.000000 14 H 2.278628 1.758800 2.721063 0.000000 15 N 5.401390 2.760938 1.037773 3.592559 0.000000 16 N 7.568084 4.864874 3.236926 5.895177 2.312945 17 C 6.428581 3.570903 2.028801 4.743228 1.318899 18 C 6.536415 3.484209 2.543363 5.043963 2.415936 19 H 7.426475 4.215149 3.326906 5.801903 3.141815 20 H 5.714922 2.570868 2.114157 4.249687 2.447253 21 C 6.957762 4.347918 3.607077 5.889548 3.479174 22 H 6.940999 4.429447 4.101959 6.068420 4.214191 23 H 6.407956 4.208427 3.465412 5.556511 3.341665 24 C 8.440045 5.808925 4.859518 7.317216 4.485589 25 H 8.837965 6.471042 5.656838 7.957451 5.343990 26 H 9.046953 6.199147 5.326872 7.806241 4.997265 27 C 8.936962 6.340269 5.042825 7.652684 4.378602 28 H 8.640413 6.362917 5.035580 7.512416 4.339223 29 H 10.024598 7.411134 6.114297 8.742625 5.424880 30 C 8.790169 5.965078 4.476178 7.187190 3.667245 31 H 9.602449 6.853875 5.269892 7.946549 4.359220 32 H 9.061407 6.004277 4.644489 7.351311 3.960197 33 C 7.875293 5.548404 3.830435 6.198181 2.794801 34 H 8.624589 6.438123 4.749856 7.102794 3.736535 35 H 8.460165 6.017272 4.306299 6.601572 3.292814 36 C 6.765987 4.944665 3.329556 5.226780 2.422462 37 H 7.300854 5.771513 4.223533 5.793990 3.374283 38 H 6.486486 4.969182 3.497081 5.267456 2.730620 39 C 5.684351 3.690570 2.152277 3.884215 1.457180 40 H 4.853414 3.478232 2.327945 3.228653 2.069760 41 H 6.235448 4.131335 2.697782 4.221623 2.094366 42 C 2.146308 4.791342 5.904057 3.221331 6.702940 43 H 2.480376 5.484752 6.725528 4.076802 7.563733 44 H 2.491448 5.138994 5.986676 3.475112 6.663432 45 H 3.063991 5.166438 6.262623 3.568666 7.054771 46 H 2.495196 2.359749 4.004984 2.735092 5.011718 16 17 18 19 20 16 N 0.000000 17 C 1.328959 0.000000 18 C 2.461135 1.502729 0.000000 19 H 2.758978 2.131638 1.096430 0.000000 20 H 3.322219 2.103921 1.091341 1.755004 0.000000 21 C 3.101585 2.536212 1.540685 2.179040 2.174109 22 H 4.140401 3.422513 2.139051 2.603292 2.346514 23 H 3.222339 2.663548 2.165743 3.067374 2.610520 24 C 3.250567 3.291022 2.581551 2.717651 3.488079 25 H 4.190041 4.235482 3.507532 3.733784 4.287571 26 H 3.726097 3.750070 2.827616 2.534235 3.689538 27 C 2.507738 3.155442 3.145595 3.265750 4.203660 28 H 2.638846 3.310781 3.573592 3.972906 4.546147 29 H 3.397485 4.182941 4.122384 4.058732 5.188718 30 C 1.470329 2.447530 2.872038 2.782924 3.932608 31 H 2.056495 3.284706 3.925598 3.786236 4.960657 32 H 2.104213 2.713327 2.764745 2.261150 3.774711 33 C 1.470397 2.442896 3.828565 4.181491 4.546648 34 H 2.077552 3.232579 4.461526 4.804619 5.292335 35 H 2.096221 3.021801 4.376340 4.514650 5.054821 36 C 2.468221 2.770830 4.232378 4.860433 4.664034 37 H 3.400156 3.817619 5.299774 5.874090 5.708071 38 H 2.806886 3.005971 4.291290 5.081180 4.716916 39 C 2.820397 2.444563 3.798583 4.442935 3.903176 40 H 3.796726 3.258633 4.444280 5.210751 4.346111 41 H 3.238929 2.973513 4.296899 4.725661 4.374202 42 C 8.979891 7.892836 8.182775 8.978497 7.344630 43 H 9.817590 8.698995 8.874252 9.691189 8.001379 44 H 8.876918 7.895430 8.356372 9.206215 7.620856 45 H 9.358969 8.274633 8.592371 9.298261 7.731564 46 H 6.980323 5.682895 5.240906 5.969196 4.238372 21 22 23 24 25 21 C 0.000000 22 H 1.094812 0.000000 23 H 1.097475 1.757746 0.000000 24 C 1.530464 2.147522 2.171570 0.000000 25 H 2.150364 2.443959 2.486011 1.095878 0.000000 26 H 2.150166 2.450591 3.065791 1.098888 1.758455 27 C 2.582028 3.502296 2.871856 1.530242 2.152547 28 H 2.886474 3.856702 2.743984 2.175848 2.485423 29 H 3.504506 4.289007 3.854246 2.150081 2.461773 30 C 3.106235 4.096208 3.507379 2.562138 3.492439 31 H 4.167123 5.166230 4.477401 3.479465 4.287785 32 H 3.239305 4.054537 3.924277 2.714810 3.737767 33 C 4.426126 5.486950 4.303611 4.534533 5.358478 34 H 4.743036 5.836686 4.551096 4.564197 5.245066 35 H 5.192970 6.219816 5.220357 5.246737 6.151263 36 C 4.835844 5.820565 4.434988 5.319005 6.051328 37 H 5.919391 6.911077 5.496101 6.331484 7.042815 38 H 4.568425 5.528742 3.950303 5.080425 5.650387 39 C 4.743496 5.568635 4.447904 5.573220 6.397966 40 H 5.282011 6.006495 4.829431 6.270144 7.005036 41 H 5.450981 6.256762 5.318892 6.210155 7.124301 42 C 8.830967 8.880247 8.338202 10.298249 10.795488 43 H 9.404525 9.358346 8.884067 10.894628 11.313874 44 H 8.966700 9.127413 8.380978 10.379091 10.865125 45 H 9.390297 9.452508 8.988064 10.850234 11.425119 46 H 5.642341 5.319430 5.402052 7.169951 7.570565 26 27 28 29 30 26 H 0.000000 27 C 2.149641 0.000000 28 H 3.067827 1.097721 0.000000 29 H 2.441018 1.095903 1.761649 0.000000 30 C 2.824327 1.529601 2.149898 2.136745 0.000000 31 H 3.699182 2.166684 2.584694 2.358223 1.091306 32 H 2.548115 2.176251 3.061090 2.597155 1.095047 33 C 5.093456 3.504871 3.302521 4.232695 2.502996 34 H 5.193860 3.290215 2.905558 3.830019 2.575960 35 H 5.631969 4.196125 4.181072 4.798078 2.917464 36 C 6.022115 4.527444 4.095023 5.391570 3.787220 37 H 7.025657 5.415665 4.932955 6.185795 4.618397 38 H 5.932860 4.367095 3.719821 5.256781 4.001590 39 C 6.157642 5.134187 4.906162 6.111976 4.289286 40 H 6.925435 5.948467 5.609996 6.962743 5.262130 41 H 6.653562 5.716403 5.626193 6.628792 4.633607 42 C 10.858531 10.669490 10.385161 11.765223 10.311744 43 H 11.463783 11.360017 11.058527 12.452849 11.107908 44 H 11.018682 10.615756 10.236835 11.704431 10.255742 45 H 11.340148 11.193710 10.976766 12.286456 10.707134 46 H 7.558602 8.005926 7.973864 9.048506 7.941926 31 32 33 34 35 31 H 0.000000 32 H 1.752430 0.000000 33 C 2.459449 3.270659 0.000000 34 H 2.237195 3.533104 1.092800 0.000000 35 H 2.642736 3.433608 1.096045 1.771421 0.000000 36 C 3.929545 4.537169 1.520506 2.157216 2.172336 37 H 4.551923 5.376456 2.145934 2.549086 2.436857 38 H 4.244537 4.871606 2.154586 2.420968 3.066774 39 C 4.679826 4.755523 2.483600 3.431666 2.836382 40 H 5.692577 5.755502 3.445234 4.280427 3.855369 41 H 4.906292 4.940664 2.802143 3.829642 2.717263 42 C 11.032500 10.548064 9.083065 9.908304 9.490726 43 H 11.870562 11.345605 9.982642 10.773893 10.447514 44 H 10.904004 10.592932 8.818022 9.585759 9.240865 45 H 11.400367 10.871817 9.437302 10.325928 9.729567 46 H 8.910949 7.970586 7.729353 8.518875 8.303634 36 37 38 39 40 36 C 0.000000 37 H 1.092348 0.000000 38 H 1.095306 1.770610 0.000000 39 C 1.520314 2.160171 2.151071 0.000000 40 H 2.174173 2.571155 2.453536 1.091622 0.000000 41 H 2.169272 2.468193 3.065824 1.095934 1.771060 42 C 7.863436 8.175063 7.765046 6.670849 5.738032 43 H 8.766868 9.112940 8.582668 7.618527 6.685307 44 H 7.493732 7.692040 7.356986 6.424604 5.408025 45 H 8.257427 8.517405 8.294008 6.972341 6.087635 46 H 7.032493 7.837837 6.827912 5.885141 5.450150 41 42 43 44 45 41 H 0.000000 42 C 6.955620 0.000000 43 H 7.968227 1.094986 0.000000 44 H 6.743371 1.094755 1.775824 0.000000 45 H 7.090315 1.096586 1.777718 1.777480 0.000000 46 H 6.406742 4.160272 4.398076 4.817414 4.711484 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816862 -1.217108 1.005138 2 8 0 3.403591 1.394280 -0.045963 3 8 0 3.054521 -1.802735 0.908330 4 8 0 1.200334 -1.459311 2.051951 5 6 0 3.807473 -1.714015 -0.308358 6 1 0 4.322612 -2.676036 -0.367549 7 6 0 4.843820 -0.587138 -0.321012 8 1 0 5.251699 -0.460465 0.690606 9 1 0 5.673099 -0.925535 -0.956194 10 6 0 4.385314 0.770619 -0.865339 11 1 0 3.958592 0.607756 -1.868970 12 8 0 1.436520 -0.492993 0.031998 13 1 0 -0.047624 0.351317 0.268648 14 1 0 2.617111 0.808802 -0.038080 15 7 0 -0.952303 0.850178 0.366952 16 7 0 -3.261214 0.717160 0.397816 17 6 0 -2.064788 0.142785 0.328607 18 6 0 -1.939312 -1.345394 0.161955 19 1 0 -2.436220 -1.845379 1.001750 20 1 0 -0.878689 -1.592329 0.233568 21 6 0 -2.514017 -1.848955 -1.175898 22 1 0 -2.056113 -2.821964 -1.381301 23 1 0 -2.195087 -1.175880 -1.981941 24 6 0 -4.035716 -2.011993 -1.189022 25 1 0 -4.338461 -2.422844 -2.158814 26 1 0 -4.314883 -2.758962 -0.432942 27 6 0 -4.826963 -0.729513 -0.922910 28 1 0 -4.659395 0.002962 -1.723155 29 1 0 -5.896764 -0.967198 -0.928727 30 6 0 -4.501105 -0.072817 0.419568 31 1 0 -5.292415 0.622356 0.705071 32 1 0 -4.440549 -0.821066 1.216803 33 6 0 -3.409915 2.179799 0.423195 34 1 0 -4.297536 2.427901 -0.163990 35 1 0 -3.587479 2.496164 1.457458 36 6 0 -2.185597 2.867535 -0.159903 37 1 0 -2.255680 3.942976 0.018249 38 1 0 -2.147668 2.704272 -1.242308 39 6 0 -0.930110 2.302409 0.484876 40 1 0 -0.026302 2.662393 -0.010283 41 1 0 -0.872901 2.581214 1.543208 42 6 0 5.552813 1.739224 -0.983036 43 1 0 6.316793 1.348597 -1.663284 44 1 0 5.208237 2.704222 -1.368438 45 1 0 6.013753 1.902814 -0.001571 46 1 0 3.124203 -1.634022 -1.158882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5689796 0.1500125 0.1314917 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.7610926794 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.7241869668 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01748 SCF Done: E(RwB97XD) = -959.373380316 A.U. after 11 cycles Convg = 0.4618D-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 6 0.000021068 -0.000001957 0.000135747 2 8 -0.000006547 -0.000027322 -0.000031620 3 8 -0.000010091 0.000043160 -0.000023943 4 8 0.000078076 -0.000004744 -0.000058076 5 6 -0.000177886 0.000039771 -0.000121966 6 1 0.000018072 -0.000022463 0.000038878 7 6 -0.000005475 -0.000048904 0.000057265 8 1 -0.000008894 0.000037787 0.000010839 9 1 0.000002663 0.000020160 0.000013196 10 6 -0.000016649 -0.000069502 0.000049631 11 1 0.000037876 -0.000008397 0.000030652 12 8 -0.000472683 0.000316313 0.000509596 13 1 0.001182986 -0.001399336 -0.001437138 14 1 -0.000087696 0.000043533 0.000063358 15 7 -0.000701246 0.000991960 0.000892137 16 7 -0.000004069 -0.000005100 -0.000002032 17 6 0.000022846 0.000021592 -0.000022478 18 6 -0.000009025 -0.000004534 -0.000012418 19 1 0.000013406 0.000006237 -0.000019518 20 1 -0.000024421 0.000002118 -0.000003922 21 6 -0.000036032 -0.000047037 0.000016501 22 1 0.000010517 0.000002663 0.000017004 23 1 0.000011291 -0.000003050 -0.000008641 24 6 -0.000001170 0.000011104 -0.000008831 25 1 0.000006793 0.000001040 -0.000001730 26 1 -0.000001484 0.000002118 0.000007268 27 6 -0.000023482 0.000005465 0.000007303 28 1 0.000007426 0.000012540 -0.000002870 29 1 0.000007535 -0.000003366 -0.000010933 30 6 0.000003824 -0.000026463 -0.000025338 31 1 -0.000009274 0.000001957 0.000013664 32 1 -0.000002183 -0.000004627 -0.000019992 33 6 -0.000009075 0.000049308 -0.000028022 34 1 -0.000006628 -0.000001434 -0.000003242 35 1 0.000002544 -0.000013312 -0.000014914 36 6 0.000005374 -0.000029672 0.000009915 37 1 0.000002159 0.000002614 -0.000012030 38 1 -0.000009126 -0.000001222 -0.000012245 39 6 -0.000022564 0.000023553 0.000042541 40 1 0.000012793 0.000012476 -0.000016017 41 1 0.000010056 -0.000020334 -0.000015479 42 6 0.000076740 0.000091153 -0.000039637 43 1 0.000013235 0.000000559 0.000015216 44 1 0.000004596 0.000014190 0.000043129 45 1 -0.000016528 0.000001846 -0.000026426 46 1 0.000110351 -0.000012443 0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437138 RMS 0.000247366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291190 RMS 0.000043697 Search for a local minimum. Step number 17 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.78D-05 DEPred=-1.38D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 4.60D-02 DXNew= 8.7223D-01 1.3806D-01 Trust test= 1.29D+00 RLast= 4.60D-02 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00162 0.00345 0.00478 0.00508 0.00577 Eigenvalues --- 0.00623 0.00626 0.00765 0.00863 0.00985 Eigenvalues --- 0.01072 0.01229 0.01443 0.01617 0.01708 Eigenvalues --- 0.01813 0.02046 0.02647 0.02995 0.03492 Eigenvalues --- 0.03561 0.03676 0.03853 0.04138 0.04479 Eigenvalues --- 0.04555 0.04669 0.04732 0.04760 0.04767 Eigenvalues --- 0.04984 0.05135 0.05236 0.05301 0.05515 Eigenvalues --- 0.05665 0.05717 0.05731 0.05872 0.05945 Eigenvalues --- 0.06116 0.06186 0.06463 0.07209 0.07307 Eigenvalues --- 0.07725 0.07854 0.08106 0.08518 0.08603 Eigenvalues --- 0.08728 0.08956 0.09073 0.09096 0.09313 Eigenvalues --- 0.09439 0.09620 0.09816 0.10415 0.10710 Eigenvalues --- 0.11857 0.12065 0.12465 0.12675 0.12748 Eigenvalues --- 0.14006 0.14267 0.15909 0.16013 0.16101 Eigenvalues --- 0.16278 0.17036 0.17120 0.18724 0.19516 Eigenvalues --- 0.19756 0.20337 0.20848 0.21897 0.22559 Eigenvalues --- 0.23488 0.24076 0.25025 0.26087 0.27403 Eigenvalues --- 0.27536 0.28797 0.28982 0.29062 0.29195 Eigenvalues --- 0.29480 0.29648 0.30301 0.31248 0.31640 Eigenvalues --- 0.33392 0.33798 0.33902 0.33927 0.33928 Eigenvalues --- 0.33937 0.33980 0.34020 0.34118 0.34130 Eigenvalues --- 0.34139 0.34143 0.34163 0.34207 0.34236 Eigenvalues --- 0.34244 0.34273 0.34307 0.34456 0.34507 Eigenvalues --- 0.34537 0.34561 0.34606 0.34638 0.34849 Eigenvalues --- 0.36383 0.36952 0.40830 0.42822 0.47028 Eigenvalues --- 0.51303 0.52765 0.55324 0.59522 0.77509 Eigenvalues --- 0.79801 1.064331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.88245358D-06. DIIS coeffs: 2.48886 -1.73162 0.21017 0.22120 -0.18862 Iteration 1 RMS(Cart)= 0.04775102 RMS(Int)= 0.00072190 Iteration 2 RMS(Cart)= 0.00147005 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59391 0.00003 -0.00093 0.00008 -0.00086 2.59305 R2 2.34096 0.00009 -0.00049 0.00000 -0.00048 2.34048 R3 2.40226 -0.00009 0.00115 0.00035 0.00150 2.40376 R4 2.68854 -0.00007 -0.00023 0.00056 0.00033 2.68887 R5 1.85289 -0.00013 0.00003 0.00015 0.00018 1.85307 R6 2.70906 0.00004 0.00021 0.00029 0.00050 2.70956 R7 2.06522 0.00001 -0.00011 0.00014 0.00003 2.06525 R8 2.89321 0.00009 -0.00021 0.00019 -0.00002 2.89320 R9 2.06720 0.00007 -0.00006 0.00016 0.00011 2.06730 R10 2.07507 0.00001 -0.00010 0.00025 0.00015 2.07522 R11 2.07498 -0.00001 0.00016 0.00004 0.00020 2.07517 R12 2.89691 0.00006 -0.00026 0.00038 0.00012 2.89703 R13 2.08375 0.00004 -0.00007 0.00022 0.00015 2.08390 R14 2.87531 -0.00001 -0.00010 0.00016 0.00006 2.87536 R15 3.25754 0.00016 -0.00654 0.00299 -0.00355 3.25399 R16 3.32365 -0.00002 -0.00087 0.00077 -0.00010 3.32355 R17 1.96111 -0.00007 0.00131 -0.00049 0.00082 1.96192 R18 2.49236 -0.00002 -0.00056 -0.00007 -0.00063 2.49173 R19 2.75367 0.00000 0.00015 0.00009 0.00024 2.75391 R20 2.51137 -0.00002 0.00044 -0.00008 0.00037 2.51173 R21 2.77852 -0.00001 -0.00013 0.00001 -0.00012 2.77840 R22 2.77865 0.00002 -0.00036 0.00011 -0.00025 2.77840 R23 2.83975 0.00002 -0.00022 0.00024 0.00002 2.83977 R24 2.07195 0.00002 0.00007 0.00013 0.00020 2.07215 R25 2.06233 0.00002 -0.00005 0.00020 0.00015 2.06248 R26 2.91147 0.00003 -0.00013 -0.00004 -0.00017 2.91131 R27 2.06889 -0.00001 -0.00002 0.00000 -0.00002 2.06887 R28 2.07393 -0.00001 0.00001 0.00004 0.00005 2.07398 R29 2.89216 0.00000 -0.00016 -0.00006 -0.00021 2.89194 R30 2.07091 0.00000 0.00004 0.00004 0.00008 2.07099 R31 2.07660 -0.00001 -0.00001 0.00002 0.00001 2.07661 R32 2.89174 0.00000 -0.00011 0.00002 -0.00009 2.89165 R33 2.07439 0.00001 0.00002 0.00002 0.00004 2.07443 R34 2.07096 0.00001 -0.00002 0.00002 0.00000 2.07096 R35 2.89053 0.00000 0.00015 0.00005 0.00020 2.89073 R36 2.06227 0.00000 0.00001 0.00001 0.00001 2.06228 R37 2.06934 0.00001 0.00001 0.00008 0.00009 2.06943 R38 2.06509 0.00000 0.00003 0.00004 0.00007 2.06516 R39 2.07122 0.00000 0.00005 0.00006 0.00011 2.07133 R40 2.87334 0.00000 0.00007 0.00013 0.00020 2.87354 R41 2.06424 0.00000 0.00001 0.00005 0.00006 2.06430 R42 2.06983 -0.00001 0.00000 0.00005 0.00005 2.06988 R43 2.87298 -0.00002 -0.00015 0.00006 -0.00008 2.87289 R44 2.06287 -0.00002 0.00008 0.00000 0.00007 2.06294 R45 2.07102 0.00000 -0.00001 0.00010 0.00009 2.07110 R46 2.06922 0.00000 -0.00015 0.00025 0.00010 2.06932 R47 2.06879 0.00003 -0.00008 0.00036 0.00027 2.06906 R48 2.07225 0.00004 0.00002 0.00027 0.00029 2.07254 A1 2.00968 0.00009 0.00041 0.00030 0.00071 2.01039 A2 2.04745 -0.00010 -0.00043 0.00026 -0.00017 2.04728 A3 2.22604 0.00001 0.00002 -0.00056 -0.00054 2.22550 A4 1.87168 -0.00004 -0.00280 0.00098 -0.00182 1.86987 A5 2.10253 -0.00015 0.00078 -0.00025 0.00053 2.10306 A6 1.81220 -0.00005 -0.00059 0.00029 -0.00029 1.81190 A7 1.99116 0.00020 0.00058 0.00000 0.00057 1.99173 A8 1.91382 -0.00014 0.00054 -0.00069 -0.00014 1.91368 A9 1.90540 0.00001 0.00025 0.00011 0.00036 1.90576 A10 1.89302 -0.00001 -0.00013 0.00011 -0.00002 1.89300 A11 1.94180 -0.00002 -0.00066 0.00019 -0.00048 1.94132 A12 1.90575 0.00001 0.00023 0.00001 0.00024 1.90599 A13 1.86416 0.00001 -0.00024 -0.00031 -0.00055 1.86361 A14 2.04023 0.00002 -0.00005 0.00021 0.00014 2.04037 A15 1.86288 0.00001 -0.00031 0.00000 -0.00032 1.86256 A16 1.91351 -0.00003 0.00014 -0.00010 0.00004 1.91355 A17 1.86863 -0.00002 0.00019 0.00018 0.00037 1.86900 A18 1.97158 0.00002 -0.00043 0.00001 -0.00042 1.97116 A19 1.89854 0.00002 -0.00051 0.00017 -0.00034 1.89819 A20 1.87022 -0.00012 0.00057 -0.00026 0.00031 1.87053 A21 1.88401 -0.00002 0.00053 -0.00005 0.00047 1.88448 A22 1.94099 0.00009 0.00012 0.00024 0.00035 1.94135 A23 1.89711 0.00001 -0.00030 -0.00011 -0.00041 1.89670 A24 2.01695 0.00001 -0.01356 -0.00146 -0.01502 2.00193 A25 3.09676 -0.00022 -0.00411 -0.00270 -0.00681 3.08995 A26 2.06546 -0.00003 0.00055 -0.00145 -0.00090 2.06456 A27 2.06401 0.00001 -0.00072 0.00133 0.00061 2.06462 A28 2.15284 0.00001 0.00001 0.00015 0.00015 2.15299 A29 2.12673 -0.00001 0.00011 -0.00013 -0.00002 2.12671 A30 2.11983 0.00000 -0.00013 -0.00009 -0.00021 2.11961 A31 2.03634 0.00001 0.00007 0.00025 0.00032 2.03666 A32 2.12475 0.00000 0.00026 0.00017 0.00043 2.12518 A33 2.05325 -0.00002 -0.00019 -0.00024 -0.00043 2.05282 A34 2.10477 0.00002 -0.00006 0.00007 0.00002 2.10479 A35 1.90584 -0.00001 -0.00009 -0.00028 -0.00038 1.90547 A36 1.87334 0.00001 -0.00027 -0.00011 -0.00038 1.87296 A37 1.97016 -0.00002 0.00059 0.00051 0.00110 1.97126 A38 1.86190 0.00000 -0.00043 0.00015 -0.00028 1.86161 A39 1.92517 0.00002 0.00013 0.00015 0.00029 1.92545 A40 1.92362 0.00000 0.00000 -0.00045 -0.00044 1.92318 A41 1.87274 0.00002 -0.00013 0.00003 -0.00010 1.87265 A42 1.90595 0.00000 0.00000 -0.00003 -0.00003 1.90591 A43 1.99670 -0.00001 0.00000 -0.00020 -0.00020 1.99650 A44 1.86056 0.00000 -0.00005 0.00007 0.00002 1.86058 A45 1.89607 0.00000 0.00033 0.00021 0.00055 1.89662 A46 1.92620 -0.00001 -0.00015 -0.00006 -0.00021 1.92599 A47 1.89885 0.00000 0.00022 0.00009 0.00031 1.89916 A48 1.89558 0.00000 0.00019 0.00000 0.00019 1.89577 A49 2.00793 0.00001 -0.00034 -0.00005 -0.00039 2.00754 A50 1.85861 0.00000 -0.00003 -0.00005 -0.00007 1.85853 A51 1.90207 0.00000 -0.00017 -0.00002 -0.00018 1.90189 A52 1.89513 0.00000 0.00014 0.00002 0.00016 1.89529 A53 1.93213 0.00000 -0.00021 0.00009 -0.00013 1.93201 A54 1.89871 0.00000 0.00013 -0.00004 0.00009 1.89880 A55 1.98481 0.00001 0.00013 0.00015 0.00028 1.98509 A56 1.86488 0.00000 -0.00001 0.00002 0.00002 1.86490 A57 1.89740 -0.00001 0.00029 -0.00006 0.00023 1.89763 A58 1.88150 -0.00001 -0.00034 -0.00018 -0.00052 1.88099 A59 1.97940 -0.00002 0.00041 0.00019 0.00060 1.98000 A60 1.84739 0.00000 0.00004 -0.00004 0.00000 1.84738 A61 1.90844 0.00001 0.00005 -0.00002 0.00003 1.90847 A62 1.92690 0.00000 -0.00014 -0.00016 -0.00030 1.92660 A63 1.93627 0.00001 -0.00013 -0.00006 -0.00020 1.93608 A64 1.85970 0.00000 -0.00026 0.00010 -0.00016 1.85954 A65 1.87413 0.00000 0.00006 -0.00010 -0.00004 1.87409 A66 1.89630 -0.00001 0.00011 -0.00005 0.00006 1.89636 A67 1.94107 0.00000 -0.00020 0.00006 -0.00014 1.94093 A68 1.88590 0.00000 -0.00011 0.00005 -0.00005 1.88585 A69 1.92333 -0.00001 0.00005 -0.00015 -0.00010 1.92323 A70 1.94096 0.00002 0.00009 0.00017 0.00026 1.94121 A71 1.90827 0.00000 0.00026 0.00010 0.00036 1.90863 A72 1.91711 0.00001 -0.00030 -0.00018 -0.00048 1.91663 A73 1.91152 0.00000 0.00022 0.00028 0.00049 1.91202 A74 1.88614 0.00000 -0.00004 -0.00002 -0.00006 1.88608 A75 1.92813 0.00000 -0.00025 0.00005 -0.00020 1.92793 A76 1.91252 -0.00001 0.00011 -0.00024 -0.00012 1.91240 A77 1.90028 0.00000 0.00055 -0.00024 0.00030 1.90058 A78 1.88026 0.00002 -0.00012 0.00020 0.00007 1.88034 A79 1.90973 -0.00002 -0.00016 -0.00017 -0.00033 1.90940 A80 1.94848 0.00000 -0.00019 -0.00006 -0.00024 1.94824 A81 1.93703 0.00001 0.00013 0.00019 0.00032 1.93735 A82 1.88696 0.00000 -0.00022 0.00008 -0.00014 1.88682 A83 1.93512 -0.00002 -0.00091 0.00013 -0.00077 1.93434 A84 1.92502 0.00001 -0.00008 -0.00018 -0.00025 1.92476 A85 1.92652 -0.00001 0.00036 0.00001 0.00036 1.92688 A86 1.89163 -0.00001 0.00024 -0.00003 0.00021 1.89184 A87 1.89227 0.00001 -0.00012 0.00010 -0.00002 1.89225 A88 1.89219 0.00001 0.00054 -0.00003 0.00051 1.89270 D1 3.02825 0.00003 -0.00171 -0.00297 -0.00468 3.02356 D2 -0.11898 -0.00016 -0.00213 -0.00228 -0.00441 -0.12339 D3 -3.03458 0.00029 0.03111 0.00990 0.04101 -2.99357 D4 0.10058 0.00008 0.03063 0.01070 0.04132 0.14190 D5 -1.08906 -0.00001 -0.00339 -0.00260 -0.00598 -1.09504 D6 1.00246 -0.00001 -0.00335 -0.00254 -0.00589 0.99658 D7 3.05047 -0.00005 -0.00366 -0.00272 -0.00638 3.04409 D8 -2.52576 0.00001 -0.00278 0.00226 -0.00052 -2.52628 D9 1.68540 -0.00008 -0.00301 0.00194 -0.00108 1.68432 D10 -0.50577 -0.00009 -0.00300 0.00224 -0.00076 -0.50653 D11 0.59549 0.00002 0.00249 0.00207 0.00456 0.60005 D12 2.60374 0.00004 0.00211 0.00192 0.00403 2.60777 D13 -1.58857 0.00003 0.00214 0.00204 0.00418 -1.58439 D14 -1.42274 -0.00004 0.00271 0.00163 0.00434 -1.41840 D15 0.58552 -0.00003 0.00233 0.00148 0.00380 0.58932 D16 2.67640 -0.00003 0.00236 0.00160 0.00396 2.68035 D17 2.77182 -0.00003 0.00312 0.00131 0.00443 2.77625 D18 -1.50311 -0.00001 0.00275 0.00115 0.00389 -1.49922 D19 0.58776 -0.00002 0.00278 0.00127 0.00405 0.59181 D20 1.16296 0.00003 0.00693 -0.00198 0.00495 1.16790 D21 -0.93690 0.00001 0.00748 -0.00216 0.00532 -0.93158 D22 -3.01649 -0.00004 0.00745 -0.00214 0.00531 -3.01117 D23 -1.01719 0.00002 0.00653 -0.00207 0.00446 -1.01273 D24 -3.11705 -0.00001 0.00708 -0.00225 0.00483 -3.11221 D25 1.08655 -0.00006 0.00706 -0.00223 0.00483 1.09137 D26 -3.03173 0.00004 0.00673 -0.00211 0.00461 -3.02712 D27 1.15160 0.00001 0.00728 -0.00230 0.00498 1.15658 D28 -0.92799 -0.00004 0.00725 -0.00227 0.00498 -0.92302 D29 -3.07009 0.00001 0.00500 0.00004 0.00504 -3.06505 D30 -0.97467 0.00000 0.00465 -0.00002 0.00463 -0.97004 D31 1.11591 0.00002 0.00550 -0.00017 0.00533 1.12123 D32 1.05059 0.00001 0.00507 0.00005 0.00512 1.05571 D33 -3.13718 0.00000 0.00473 -0.00001 0.00472 -3.13247 D34 -1.04660 0.00002 0.00558 -0.00016 0.00542 -1.04119 D35 -1.02115 -0.00002 0.00454 0.00004 0.00459 -1.01656 D36 1.07426 -0.00003 0.00420 -0.00002 0.00418 1.07844 D37 -3.11834 -0.00001 0.00505 -0.00017 0.00488 -3.11346 D38 -2.44685 -0.00023 -0.05186 -0.03068 -0.08254 -2.52939 D39 1.18802 -0.00005 -0.01136 0.02329 0.01194 1.19996 D40 -1.91012 -0.00005 -0.00723 0.02251 0.01528 -1.89484 D41 -3.09725 0.00001 0.00305 0.00084 0.00390 -3.09335 D42 0.01345 0.00000 0.00356 0.00102 0.00459 0.01803 D43 -0.00148 0.00000 -0.00131 0.00170 0.00039 -0.00109 D44 3.10922 -0.00001 -0.00080 0.00188 0.00108 3.11029 D45 2.57953 0.00000 -0.00188 -0.00002 -0.00189 2.57764 D46 0.46363 -0.00001 -0.00189 0.00007 -0.00182 0.46181 D47 -1.58385 -0.00001 -0.00148 -0.00004 -0.00152 -1.58537 D48 -0.51627 0.00000 0.00246 -0.00081 0.00165 -0.51462 D49 -2.63217 0.00000 0.00244 -0.00071 0.00173 -2.63045 D50 1.60353 0.00000 0.00286 -0.00083 0.00203 1.60556 D51 -3.09001 -0.00002 0.00169 0.00042 0.00210 -3.08791 D52 0.08337 0.00000 0.00116 0.00024 0.00140 0.08478 D53 0.07818 -0.00001 -0.00111 -0.00137 -0.00248 0.07570 D54 -3.03162 0.00000 -0.00163 -0.00155 -0.00318 -3.03480 D55 -1.24544 -0.00001 0.00013 0.00026 0.00039 -1.24505 D56 2.92265 0.00001 0.00003 0.00037 0.00041 2.92306 D57 0.92551 0.00000 0.00029 0.00029 0.00058 0.92610 D58 1.87076 -0.00001 0.00279 0.00196 0.00476 1.87551 D59 -0.24434 0.00001 0.00270 0.00208 0.00478 -0.23956 D60 -2.24148 0.00000 0.00295 0.00200 0.00495 -2.23652 D61 2.48638 0.00000 0.00182 0.00008 0.00190 2.48828 D62 -1.76106 0.00000 0.00179 0.00006 0.00186 -1.75921 D63 0.38087 0.00001 0.00185 0.00029 0.00213 0.38300 D64 -0.62993 0.00000 -0.00083 -0.00162 -0.00245 -0.63238 D65 1.40582 0.00000 -0.00087 -0.00163 -0.00250 1.40332 D66 -2.73544 0.00001 -0.00081 -0.00141 -0.00222 -2.73766 D67 2.14162 0.00002 -0.00238 -0.00085 -0.00323 2.13839 D68 0.12961 0.00002 -0.00168 -0.00082 -0.00250 0.12710 D69 -1.99348 0.00003 -0.00187 -0.00051 -0.00238 -1.99585 D70 -1.03050 0.00001 -0.00188 -0.00067 -0.00255 -1.03304 D71 -3.04251 0.00001 -0.00117 -0.00064 -0.00182 -3.04433 D72 1.11759 0.00001 -0.00136 -0.00033 -0.00169 1.11590 D73 2.77203 0.00001 -0.00056 0.00005 -0.00051 2.77151 D74 0.76185 0.00000 -0.00043 -0.00003 -0.00047 0.76139 D75 -1.40651 0.00001 -0.00023 0.00021 -0.00001 -1.40653 D76 -1.37385 0.00000 -0.00016 0.00015 -0.00001 -1.37386 D77 2.89916 -0.00001 -0.00004 0.00007 0.00004 2.89920 D78 0.73080 0.00000 0.00017 0.00032 0.00049 0.73129 D79 0.67759 0.00001 -0.00061 0.00016 -0.00045 0.67714 D80 -1.33258 0.00000 -0.00049 0.00008 -0.00041 -1.33299 D81 2.78224 0.00002 -0.00028 0.00033 0.00004 2.78229 D82 -3.08903 -0.00001 0.00056 -0.00002 0.00054 -3.08850 D83 -1.07266 -0.00001 0.00074 -0.00002 0.00072 -1.07194 D84 1.05497 -0.00001 0.00084 -0.00003 0.00081 1.05578 D85 -0.99738 0.00001 0.00063 0.00005 0.00068 -0.99670 D86 1.01900 0.00001 0.00082 0.00004 0.00086 1.01986 D87 -3.13656 0.00001 0.00091 0.00004 0.00095 -3.13561 D88 1.03662 0.00000 0.00068 0.00022 0.00090 1.03752 D89 3.05300 0.00000 0.00087 0.00021 0.00108 3.05408 D90 -1.10256 0.00000 0.00096 0.00021 0.00117 -1.10139 D91 1.12387 0.00000 -0.00008 -0.00015 -0.00023 1.12365 D92 -3.11515 0.00000 -0.00013 -0.00009 -0.00023 -3.11537 D93 -1.01818 0.00000 -0.00039 -0.00025 -0.00064 -1.01882 D94 -1.01358 0.00000 -0.00001 -0.00021 -0.00022 -1.01380 D95 1.03058 0.00000 -0.00006 -0.00016 -0.00021 1.03037 D96 3.12755 0.00000 -0.00031 -0.00031 -0.00063 3.12692 D97 -3.03145 0.00000 0.00004 -0.00016 -0.00012 -3.03157 D98 -0.98729 0.00000 -0.00001 -0.00010 -0.00012 -0.98740 D99 1.10968 0.00000 -0.00027 -0.00026 -0.00053 1.10915 D100 1.39352 0.00001 -0.00041 0.00005 -0.00036 1.39316 D101 -2.81987 -0.00001 -0.00019 0.00000 -0.00018 -2.82006 D102 -0.76227 0.00000 -0.00068 -0.00001 -0.00069 -0.76296 D103 -0.76750 0.00000 -0.00044 -0.00013 -0.00057 -0.76807 D104 1.30230 -0.00001 -0.00022 -0.00017 -0.00039 1.30191 D105 -2.92328 0.00000 -0.00071 -0.00019 -0.00090 -2.92418 D106 -2.78301 0.00001 -0.00040 -0.00003 -0.00043 -2.78345 D107 -0.71322 -0.00001 -0.00018 -0.00007 -0.00025 -0.71347 D108 1.34438 0.00000 -0.00067 -0.00009 -0.00076 1.34362 D109 -2.98451 0.00000 -0.00046 0.00003 -0.00042 -2.98493 D110 1.23172 -0.00001 -0.00038 0.00011 -0.00028 1.23144 D111 -0.86954 0.00000 -0.00047 0.00033 -0.00014 -0.86968 D112 1.22240 0.00001 -0.00044 0.00021 -0.00022 1.22218 D113 -0.84455 0.00000 -0.00037 0.00028 -0.00008 -0.84463 D114 -2.94582 0.00000 -0.00045 0.00051 0.00006 -2.94576 D115 -0.86851 0.00000 -0.00039 0.00013 -0.00026 -0.86877 D116 -2.93546 -0.00001 -0.00032 0.00020 -0.00012 -2.93558 D117 1.24646 0.00000 -0.00041 0.00043 0.00002 1.24648 D118 0.92022 -0.00001 -0.00138 -0.00022 -0.00160 0.91862 D119 2.99387 0.00001 -0.00130 -0.00016 -0.00147 2.99241 D120 -1.18285 0.00001 -0.00162 0.00003 -0.00159 -1.18443 D121 3.02314 -0.00001 -0.00109 0.00012 -0.00097 3.02217 D122 -1.18640 0.00000 -0.00100 0.00017 -0.00083 -1.18723 D123 0.92007 0.00001 -0.00132 0.00037 -0.00095 0.91912 D124 -1.18384 -0.00001 -0.00121 -0.00003 -0.00124 -1.18509 D125 0.88981 0.00000 -0.00113 0.00002 -0.00111 0.88870 D126 2.99628 0.00001 -0.00145 0.00022 -0.00123 2.99505 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.190162 0.001800 NO RMS Displacement 0.048410 0.001200 NO Predicted change in Energy=-2.105461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817318 -1.060429 -1.335082 2 8 0 -3.418112 1.041059 0.526551 3 8 0 -3.035896 -1.689430 -1.383140 4 8 0 -1.239490 -0.946768 -2.424647 5 6 0 -3.736882 -2.011142 -0.174418 6 1 0 -4.227797 -2.960604 -0.402269 7 6 0 -4.795595 -0.980960 0.227891 8 1 0 -5.253690 -0.561254 -0.677619 9 1 0 -5.586435 -1.529230 0.756921 10 6 0 -4.341642 0.156337 1.150226 11 1 0 -3.859749 -0.294042 2.033972 12 8 0 -1.412607 -0.658609 -0.198082 13 1 0 0.005038 0.317795 -0.242704 14 1 0 -2.618189 0.517284 0.308908 15 7 0 0.874846 0.884295 -0.223196 16 7 0 3.185618 0.914313 -0.322540 17 6 0 2.027410 0.265622 -0.388891 18 6 0 1.994384 -1.219090 -0.618605 19 1 0 2.490475 -1.447551 -1.569440 20 1 0 0.947925 -1.506597 -0.734604 21 6 0 2.641534 -2.018800 0.528173 22 1 0 2.247176 -3.038808 0.476655 23 1 0 2.311786 -1.603242 1.488948 24 6 0 4.169573 -2.080951 0.471540 25 1 0 4.528265 -2.712524 1.292211 26 1 0 4.466037 -2.582297 -0.460302 27 6 0 4.875564 -0.725186 0.542067 28 1 0 4.692491 -0.242385 1.510791 29 1 0 5.956983 -0.885915 0.466552 30 6 0 4.468009 0.240018 -0.572512 31 1 0 5.207852 1.035579 -0.675841 32 1 0 4.425502 -0.273690 -1.538706 33 6 0 3.247133 2.339742 0.032482 34 1 0 4.137103 2.484185 0.650043 35 1 0 3.372453 2.924700 -0.885974 36 6 0 2.003871 2.770991 0.794441 37 1 0 2.004516 3.857981 0.902834 38 1 0 2.011054 2.329692 1.796915 39 6 0 0.763233 2.312361 0.044976 40 1 0 -0.143159 2.470548 0.632475 41 1 0 0.654050 2.853162 -0.902012 42 6 0 -5.523669 0.994676 1.614115 43 1 0 -6.239106 0.383021 2.173702 44 1 0 -5.181247 1.806906 2.263604 45 1 0 -6.042159 1.433908 0.753253 46 1 0 -3.018861 -2.177645 0.633969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.231791 0.000000 3 O 1.372182 3.353890 0.000000 4 O 1.238529 4.172220 2.205302 0.000000 5 C 2.436334 3.147841 1.433836 3.526101 0.000000 6 H 3.207992 4.187076 1.999654 4.132254 1.092882 7 C 3.364422 2.464796 2.488753 4.436554 1.531013 8 H 3.534132 2.717864 2.586339 4.394830 2.157798 9 H 4.336184 3.370621 3.333282 5.418262 2.126141 10 C 3.745595 1.422889 3.395551 4.860031 2.611203 11 H 4.013652 2.061518 3.781864 5.212590 2.800093 12 O 1.272014 2.726906 2.258766 2.251798 2.689268 13 H 2.532543 3.582292 3.817961 2.812267 4.408013 14 H 2.415218 0.980605 2.811955 3.393609 2.806780 15 N 3.502284 4.360755 4.823218 3.559438 5.445546 16 N 5.473045 6.659299 6.827268 5.240616 7.516730 17 C 4.175599 5.576114 5.517955 4.035695 6.201348 18 C 3.881699 5.976183 5.109741 3.714012 5.802763 19 H 4.331497 6.745202 5.534798 3.859379 6.406536 20 H 2.864648 5.209927 4.040403 2.820361 4.745081 21 C 4.926618 6.788376 5.999568 4.993070 6.417000 22 H 4.869957 6.981639 5.761120 4.995100 6.106467 23 H 5.031828 6.383593 6.070751 5.325293 6.286458 24 C 6.336262 8.205055 7.450632 6.239570 7.933106 25 H 7.063888 8.821594 8.088310 7.085191 8.423514 26 H 6.523946 8.732834 7.611034 6.251931 8.227747 27 C 6.959221 8.479677 8.199231 6.800322 8.737349 28 H 7.151630 8.270298 8.378350 7.153477 8.776262 29 H 7.982237 9.571272 9.216229 7.755770 9.779980 30 C 6.463591 8.002531 7.790281 6.116732 8.517420 31 H 7.360766 8.709365 8.711219 6.968231 9.462675 32 H 6.295492 8.216820 7.596116 5.773219 8.456035 33 C 6.251405 6.808536 7.597017 6.080166 8.231006 34 H 7.208339 7.692797 8.544285 7.080460 9.104249 35 H 6.558710 7.187148 7.912289 6.214966 8.683979 36 C 5.815164 5.697572 7.073646 5.890981 7.534171 37 H 6.618568 6.122216 7.836147 6.684409 8.280744 38 H 5.996562 5.722782 7.192899 6.254823 7.467782 39 C 4.465369 4.396790 5.699757 4.553225 6.244345 40 H 4.375145 3.574909 5.453077 4.714445 5.800989 41 H 4.648807 4.680492 5.872165 4.510364 6.593264 42 C 5.163164 2.370300 4.730431 6.199596 3.927646 43 H 5.826433 3.332286 5.216007 6.921655 4.184114 44 H 5.699840 2.590853 5.488683 6.715644 4.754749 45 H 5.332180 2.662959 4.832911 6.231557 4.247734 46 H 2.563014 3.245150 2.075421 3.746512 1.093969 6 7 8 9 10 6 H 0.000000 7 C 2.153714 0.000000 8 H 2.623958 1.098159 0.000000 9 H 2.288765 1.098134 1.762272 0.000000 10 C 3.484038 1.533042 2.165130 2.131979 0.000000 11 H 3.630603 2.146996 3.060589 2.477498 1.102755 12 O 3.642275 3.424905 3.872126 4.369308 3.325856 13 H 5.356328 4.995428 5.349402 5.972882 4.567269 14 H 3.897731 2.644314 3.013693 3.633100 1.951509 15 N 6.391578 5.986365 6.313088 6.966626 5.443157 16 N 8.365408 8.221605 8.574690 9.169790 7.707347 17 C 7.038205 6.963318 7.333588 7.906011 6.553293 18 C 6.464921 6.846684 7.278105 7.710841 6.720549 19 H 6.984754 7.518971 7.845570 8.405659 7.526411 20 H 5.386341 5.847283 6.273512 6.702463 5.856402 21 C 6.995743 7.515196 8.118679 8.245694 7.340498 22 H 6.534821 7.341474 7.983334 7.982658 7.353581 23 H 6.941561 7.245161 7.938273 7.932416 6.890497 24 C 8.488412 9.035684 9.613945 9.775762 8.826485 25 H 8.921963 9.542822 10.207588 10.197738 9.323399 26 H 8.702254 9.424209 9.930002 10.180509 9.363178 27 C 9.421255 9.679641 10.203740 10.495050 9.279215 28 H 9.519456 9.602870 10.189080 10.386559 9.050113 29 H 10.430193 10.755647 11.273586 11.564976 10.373783 30 C 9.267686 9.377942 9.755231 10.295119 8.976902 31 H 10.250648 10.244615 10.582710 11.186943 9.762194 32 H 9.131844 9.415399 9.721673 10.348196 9.180310 33 C 9.173726 8.703489 9.010217 9.670867 7.975344 34 H 10.036166 9.590544 9.961144 10.519796 8.806712 35 H 9.624685 9.122055 9.306215 10.138948 8.444951 36 C 8.550847 7.786582 8.120531 8.723878 6.872302 37 H 9.329422 8.373315 8.643438 9.309450 7.350992 38 H 8.470354 7.729989 8.201061 8.584562 6.745252 39 C 7.274240 6.463744 6.706950 7.455399 5.650643 40 H 6.874036 5.807044 6.084875 6.755958 4.821919 41 H 7.608024 6.758387 6.827150 7.803913 6.036678 42 C 4.624859 2.520882 2.783137 2.666238 1.521576 43 H 4.675555 2.780350 3.161128 2.467784 2.167778 44 H 5.544826 3.473478 3.776801 3.682944 2.160770 45 H 4.892737 2.767944 2.578711 2.997980 2.163686 46 H 1.774356 2.180308 3.054087 2.651037 2.731985 11 12 13 14 15 11 H 0.000000 12 O 3.332188 0.000000 13 H 4.527049 1.721938 0.000000 14 H 2.274987 1.758747 2.688009 0.000000 15 N 5.375842 2.759279 1.038205 3.552341 0.000000 16 N 7.526650 4.861403 3.237020 5.851541 2.313101 17 C 6.390785 3.567118 2.028320 4.704450 1.318565 18 C 6.493285 3.478299 2.541812 5.015087 2.415354 19 H 7.391922 4.211544 3.324766 5.786814 3.140085 20 H 5.678823 2.564966 2.111730 4.231097 2.446066 21 C 6.892670 4.337467 3.606249 5.843328 3.480474 22 H 6.874118 4.417536 4.100175 6.028740 4.214714 23 H 6.332369 4.196368 3.465557 5.494886 3.344259 24 C 8.372828 5.799326 4.858752 7.269868 4.486710 25 H 8.761166 6.460147 5.656710 7.903818 5.346123 26 H 8.987559 6.190944 5.325259 7.770800 4.997011 27 C 8.872280 6.331931 5.042390 7.599634 4.379703 28 H 8.568383 6.353401 5.035947 7.447662 4.341719 29 H 9.958682 7.402990 6.113723 8.690650 5.425635 30 C 8.742456 5.960652 4.475816 7.146187 3.667142 31 H 9.556797 6.850475 5.269924 7.904763 4.359210 32 H 9.022739 6.002412 4.644349 7.324814 3.959628 33 C 7.839040 5.545849 3.830819 6.148151 2.794896 34 H 8.578079 6.433953 4.750180 7.044079 3.736913 35 H 8.437483 6.017483 4.306883 6.565911 3.292502 36 C 6.731486 4.941617 3.330041 5.165112 2.422789 37 H 7.273814 5.769604 4.224108 5.734318 3.374449 38 H 6.434788 4.963004 3.497410 5.189304 2.731481 39 C 5.667574 3.690531 2.153117 3.837444 1.457308 40 H 4.839441 3.477491 2.328572 3.169497 2.069953 41 H 6.236928 4.135108 2.698887 4.198833 2.094273 42 C 2.146090 4.787300 5.871333 3.220758 6.657995 43 H 2.477757 5.477723 6.695716 4.075110 7.523611 44 H 2.492603 5.132379 5.949503 3.471776 6.611479 45 H 3.064142 5.168793 6.229465 3.572284 7.007175 46 H 2.493003 2.362167 4.017429 2.743874 5.027043 16 17 18 19 20 16 N 0.000000 17 C 1.329153 0.000000 18 C 2.461321 1.502740 0.000000 19 H 2.759779 2.131451 1.096535 0.000000 20 H 3.322329 2.103703 1.091418 1.754964 0.000000 21 C 3.102078 2.537072 1.540597 2.179249 2.173769 22 H 4.140839 3.422970 2.138895 2.603420 2.345820 23 H 3.222290 2.664545 2.165663 3.067558 2.610296 24 C 3.251205 3.291748 2.581215 2.717750 3.487647 25 H 4.190950 4.236712 3.507437 3.733871 4.287316 26 H 3.726222 3.750018 2.827094 2.533906 3.689103 27 C 2.508270 3.156004 3.145203 3.266332 4.203195 28 H 2.640022 3.312026 3.573242 3.973553 4.545526 29 H 3.397640 4.183224 4.121986 4.059234 5.188323 30 C 1.470268 2.447630 2.872271 2.784312 3.932929 31 H 2.056443 3.284872 3.925963 3.787953 4.961159 32 H 2.104215 2.713628 2.765990 2.263453 3.776266 33 C 1.470263 2.442796 3.828652 4.181181 4.546329 34 H 2.077436 3.232988 4.462618 4.805834 5.292868 35 H 2.096192 3.021081 4.375106 4.512381 5.053478 36 C 2.468082 2.770867 4.232911 4.860125 4.663771 37 H 3.400254 3.817607 5.300144 5.873411 5.707564 38 H 2.806241 3.006393 4.292885 5.082298 4.717621 39 C 2.820914 2.444489 3.798317 4.441468 3.902088 40 H 3.796666 3.258260 4.443840 5.209218 4.344773 41 H 3.240951 2.974017 4.296516 4.723775 4.372858 42 C 8.922375 7.846168 8.149044 8.962478 7.324915 43 H 9.764165 8.655401 8.840480 9.673040 7.980120 44 H 8.802801 7.834286 8.303822 9.172734 7.585203 45 H 9.304794 8.233307 8.573588 9.300729 7.727973 46 H 6.997905 5.699180 5.255510 5.978364 4.249551 21 22 23 24 25 21 C 0.000000 22 H 1.094801 0.000000 23 H 1.097502 1.757772 0.000000 24 C 1.530350 2.147819 2.171336 0.000000 25 H 2.150525 2.444374 2.486361 1.095922 0.000000 26 H 2.150214 2.451456 3.065766 1.098894 1.758447 27 C 2.581573 3.502221 2.870632 1.530195 2.152404 28 H 2.885760 3.856033 2.742292 2.175733 2.485223 29 H 3.504201 4.289257 3.853222 2.150110 2.461594 30 C 3.106409 4.096773 3.506640 2.562422 3.492610 31 H 4.167117 5.166670 4.476259 3.479550 4.287580 32 H 3.240361 4.056188 3.924563 2.715286 3.737989 33 C 4.428244 5.488716 4.306192 4.537202 5.362239 34 H 4.746415 5.839978 4.554405 4.568740 5.250826 35 H 5.193481 6.219842 5.221832 5.247360 6.152940 36 C 4.839381 5.823569 4.439715 5.323145 6.057167 37 H 5.923066 6.914204 5.501173 6.335961 7.049288 38 H 4.573466 5.533501 3.956419 5.086217 5.658182 39 C 4.745571 5.569869 4.451406 5.575509 6.401603 40 H 5.283903 6.007577 4.832811 6.272296 7.008686 41 H 5.452663 6.257322 5.322059 6.212167 7.127483 42 C 8.771023 8.828864 8.255858 10.233470 10.718597 43 H 9.345709 9.306227 8.805219 10.830933 11.238136 44 H 8.879395 9.047409 8.268902 10.284200 10.753766 45 H 9.347641 9.423098 8.919301 10.803382 11.367376 46 H 5.663611 5.338304 5.429246 7.190919 7.594635 26 27 28 29 30 26 H 0.000000 27 C 2.149725 0.000000 28 H 3.067846 1.097743 0.000000 29 H 2.441248 1.095903 1.761677 0.000000 30 C 2.824545 1.529708 2.150176 2.136452 0.000000 31 H 3.699428 2.166566 2.584598 2.357626 1.091312 32 H 2.548384 2.176240 3.061322 2.596404 1.095095 33 C 5.094608 3.507884 3.307845 4.235160 2.503078 34 H 5.197144 3.295003 2.912649 3.834477 2.576903 35 H 5.630642 4.197655 4.185380 4.798949 2.916508 36 C 6.024478 4.531398 4.101496 5.395144 3.787660 37 H 7.028115 5.420193 4.940428 6.190064 4.618994 38 H 5.937138 4.371766 3.726601 5.261212 4.002194 39 C 6.158225 5.136638 4.910642 6.114061 4.289669 40 H 6.926044 5.950501 5.613818 6.964561 5.262141 41 H 6.653613 5.719364 5.631433 6.631348 4.635017 42 C 10.811668 10.594870 10.291303 11.690120 10.255949 43 H 11.416268 11.288324 10.969522 12.380192 11.054613 44 H 10.943256 10.512594 10.112222 11.599175 10.178745 45 H 11.314804 11.131171 10.891122 12.224697 10.660519 46 H 7.575280 8.027455 7.998687 9.069861 7.959517 31 32 33 34 35 31 H 0.000000 32 H 1.752368 0.000000 33 C 2.459062 3.269131 0.000000 34 H 2.236724 3.532658 1.092837 0.000000 35 H 2.642276 3.429966 1.096103 1.771465 0.000000 36 C 3.929234 4.536293 1.520611 2.157264 2.172657 37 H 4.551871 5.375221 2.146312 2.549342 2.437642 38 H 4.243674 4.871707 2.154348 2.420592 3.066811 39 C 4.680212 4.754779 2.484082 3.432000 2.837192 40 H 5.692464 5.754783 3.445457 4.280319 3.856354 41 H 4.908348 4.940287 2.803740 3.831016 2.719392 42 C 10.973201 10.513565 9.013198 9.822352 9.440150 43 H 11.814338 11.311371 9.919794 10.695894 10.402107 44 H 10.824448 10.539264 8.734953 9.481242 9.183414 45 H 11.347411 10.850848 9.361143 10.233822 9.671838 46 H 8.928562 7.985242 7.747984 8.540535 8.318236 36 37 38 39 40 36 C 0.000000 37 H 1.092381 0.000000 38 H 1.095331 1.770619 0.000000 39 C 1.520270 2.160010 2.150964 0.000000 40 H 2.173991 2.571103 2.452833 1.091661 0.000000 41 H 2.169498 2.467972 3.065891 1.095981 1.771040 42 C 7.777598 8.085667 7.654263 6.612385 5.664955 43 H 8.692033 9.035915 8.485083 7.568790 6.625234 44 H 7.396880 7.595644 7.226362 6.365111 5.336979 45 H 8.156476 8.405206 8.169817 6.898312 5.990611 46 H 7.052843 7.857187 6.853362 5.900110 5.465836 41 42 43 44 45 41 H 0.000000 42 C 6.924527 0.000000 43 H 7.942116 1.095038 0.000000 44 H 6.720600 1.094900 1.776118 0.000000 45 H 7.042258 1.096741 1.777871 1.778049 0.000000 46 H 6.415491 4.159131 4.392923 4.817497 4.711463 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829439 -1.220741 1.034140 2 8 0 3.352451 1.394620 -0.099346 3 8 0 3.081327 -1.777182 0.956466 4 8 0 1.217006 -1.445755 2.086874 5 6 0 3.832132 -1.712133 -0.263348 6 1 0 4.372015 -2.662021 -0.288444 7 6 0 4.838508 -0.559639 -0.317816 8 1 0 5.246656 -0.388652 0.687237 9 1 0 5.674204 -0.897936 -0.944766 10 6 0 4.342963 0.766867 -0.905215 11 1 0 3.912297 0.559202 -1.898931 12 8 0 1.432215 -0.536659 0.038015 13 1 0 -0.041320 0.317019 0.292971 14 1 0 2.579339 0.792101 -0.070121 15 7 0 -0.942242 0.822715 0.395340 16 7 0 -3.252579 0.709846 0.401571 17 6 0 -2.060260 0.126427 0.333420 18 6 0 -1.945732 -1.359631 0.141736 19 1 0 -2.452683 -1.869684 0.969525 20 1 0 -0.887589 -1.616237 0.217101 21 6 0 -2.513644 -1.836553 -1.208619 22 1 0 -2.061235 -2.809379 -1.426626 23 1 0 -2.183472 -1.152550 -2.000854 24 6 0 -4.036309 -1.987258 -1.236029 25 1 0 -4.335014 -2.380238 -2.214490 26 1 0 -4.327426 -2.743747 -0.494043 27 6 0 -4.819022 -0.702585 -0.955895 28 1 0 -4.638977 0.040886 -1.743216 29 1 0 -5.890688 -0.931090 -0.973808 30 6 0 -4.499117 -0.069787 0.399550 31 1 0 -5.287161 0.627448 0.689057 32 1 0 -4.452163 -0.831067 1.185349 33 6 0 -3.388687 2.172810 0.455309 34 1 0 -4.268820 2.440617 -0.134552 35 1 0 -3.572835 2.469851 1.494201 36 6 0 -2.153162 2.861090 -0.103265 37 1 0 -2.215123 3.933460 0.095429 38 1 0 -2.107481 2.718796 -1.188353 39 6 0 -0.908062 2.272378 0.540447 40 1 0 0.002772 2.633389 0.059016 41 1 0 -0.856352 2.530637 1.604309 42 6 0 5.485372 1.758796 -1.066996 43 1 0 6.250385 1.364593 -1.744098 44 1 0 5.113039 2.702672 -1.478423 45 1 0 5.953827 1.963995 -0.096798 46 1 0 3.147052 -1.680428 -1.115656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653293 0.1504880 0.1325126 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.6927138261 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.6557766995 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01747 SCF Done: E(RwB97XD) = -959.373393940 A.U. after 12 cycles Convg = 0.3464D-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 6 0.000322965 0.000014066 0.000926845 2 8 0.000037526 -0.000130214 -0.000005872 3 8 -0.000210898 -0.000128205 -0.000034837 4 8 0.000110054 0.000123300 -0.000248184 5 6 0.000004931 0.000116681 -0.000097651 6 1 -0.000020794 0.000008128 0.000005286 7 6 -0.000080750 -0.000104771 0.000116259 8 1 0.000030600 -0.000017907 0.000037097 9 1 0.000049443 0.000034422 0.000008026 10 6 -0.000020094 -0.000056411 -0.000007112 11 1 -0.000009189 0.000021867 -0.000039550 12 8 -0.000735919 0.000285690 -0.000096720 13 1 0.001410435 -0.001274362 -0.001271454 14 1 -0.000191514 0.000057563 0.000046150 15 7 -0.000991814 0.001057835 0.000925959 16 7 -0.000164254 -0.000116571 -0.000048873 17 6 0.000364808 -0.000022524 0.000029217 18 6 -0.000089060 -0.000011081 -0.000202055 19 1 0.000055184 0.000009936 0.000018794 20 1 -0.000102695 0.000005812 0.000057893 21 6 -0.000061862 -0.000059046 0.000032722 22 1 0.000034011 0.000006425 0.000013652 23 1 0.000002367 -0.000006288 -0.000028619 24 6 0.000045267 -0.000003843 -0.000002614 25 1 -0.000029640 -0.000001739 -0.000006537 26 1 -0.000005111 0.000016883 -0.000007652 27 6 -0.000017600 0.000068853 -0.000031406 28 1 0.000003360 -0.000010744 -0.000017054 29 1 0.000001931 -0.000028631 0.000020324 30 6 0.000083902 -0.000074165 -0.000048170 31 1 -0.000029334 -0.000008333 0.000026698 32 1 -0.000013967 0.000031841 0.000007868 33 6 -0.000001605 0.000168198 0.000014660 34 1 -0.000019939 -0.000006383 -0.000008801 35 1 -0.000017704 -0.000052638 -0.000023814 36 6 0.000041544 -0.000036877 0.000046466 37 1 0.000029027 -0.000022768 0.000003278 38 1 -0.000031153 -0.000003337 -0.000030873 39 6 -0.000097132 -0.000017362 -0.000044260 40 1 0.000055850 0.000004658 -0.000010377 41 1 0.000045962 -0.000032135 0.000017729 42 6 0.000057322 0.000162067 -0.000060618 43 1 -0.000009113 0.000075486 -0.000005954 44 1 -0.000036503 -0.000065943 -0.000032037 45 1 0.000081670 -0.000042505 0.000080350 46 1 0.000119481 0.000065074 -0.000024174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410435 RMS 0.000275669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622702 RMS 0.000089124 Search for a local minimum. Step number 18 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.36D-05 DEPred=-2.11D-05 R= 6.47D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.7223D-01 3.2678D-01 Trust test= 6.47D-01 RLast= 1.09D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00118 0.00475 0.00481 0.00562 0.00602 Eigenvalues --- 0.00617 0.00675 0.00794 0.00812 0.00969 Eigenvalues --- 0.01226 0.01282 0.01454 0.01641 0.01731 Eigenvalues --- 0.01833 0.02119 0.02673 0.02998 0.03493 Eigenvalues --- 0.03629 0.03693 0.03852 0.04113 0.04484 Eigenvalues --- 0.04557 0.04669 0.04732 0.04763 0.04767 Eigenvalues --- 0.04982 0.05169 0.05237 0.05305 0.05580 Eigenvalues --- 0.05668 0.05720 0.05756 0.05876 0.05948 Eigenvalues --- 0.06117 0.06204 0.06475 0.07211 0.07307 Eigenvalues --- 0.07727 0.07858 0.08105 0.08521 0.08600 Eigenvalues --- 0.08726 0.08923 0.09087 0.09100 0.09315 Eigenvalues --- 0.09457 0.09634 0.09826 0.10341 0.10715 Eigenvalues --- 0.11862 0.12070 0.12468 0.12679 0.12713 Eigenvalues --- 0.13983 0.14255 0.15823 0.16008 0.16080 Eigenvalues --- 0.16403 0.17040 0.17470 0.18515 0.19577 Eigenvalues --- 0.19693 0.20369 0.20853 0.22013 0.22612 Eigenvalues --- 0.23508 0.24042 0.25146 0.26016 0.27424 Eigenvalues --- 0.27522 0.28803 0.29000 0.29067 0.29197 Eigenvalues --- 0.29503 0.29740 0.30350 0.31231 0.31630 Eigenvalues --- 0.33400 0.33799 0.33903 0.33924 0.33932 Eigenvalues --- 0.33938 0.33978 0.34032 0.34121 0.34130 Eigenvalues --- 0.34139 0.34144 0.34162 0.34208 0.34237 Eigenvalues --- 0.34242 0.34272 0.34309 0.34456 0.34507 Eigenvalues --- 0.34537 0.34559 0.34606 0.34638 0.34852 Eigenvalues --- 0.36519 0.37216 0.40951 0.42712 0.46973 Eigenvalues --- 0.51303 0.52766 0.55909 0.59690 0.77143 Eigenvalues --- 0.82377 1.043411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.83020407D-06. DIIS coeffs: 0.67330 0.85189 -0.53305 0.20963 -0.20177 Iteration 1 RMS(Cart)= 0.03283473 RMS(Int)= 0.00019841 Iteration 2 RMS(Cart)= 0.00044506 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59305 0.00020 0.00010 0.00000 0.00010 2.59315 R2 2.34048 0.00028 0.00014 0.00013 0.00027 2.34075 R3 2.40376 -0.00062 -0.00007 -0.00002 -0.00009 2.40367 R4 2.68887 -0.00016 0.00002 0.00006 0.00007 2.68894 R5 1.85307 -0.00020 0.00012 0.00000 0.00013 1.85320 R6 2.70956 -0.00007 0.00010 0.00018 0.00028 2.70984 R7 2.06525 0.00000 0.00002 0.00008 0.00011 2.06535 R8 2.89320 0.00003 0.00011 0.00000 0.00010 2.89330 R9 2.06730 0.00005 0.00000 0.00023 0.00023 2.06754 R10 2.07522 -0.00005 0.00004 0.00018 0.00022 2.07544 R11 2.07517 -0.00005 0.00006 0.00003 0.00009 2.07526 R12 2.89703 -0.00007 0.00009 0.00012 0.00022 2.89725 R13 2.08390 -0.00005 0.00006 0.00015 0.00021 2.08411 R14 2.87536 -0.00001 0.00010 -0.00007 0.00003 2.87539 R15 3.25399 0.00020 0.00360 0.00328 0.00688 3.26087 R16 3.32355 0.00000 0.00045 0.00111 0.00157 3.32512 R17 1.96192 -0.00026 -0.00037 -0.00045 -0.00081 1.96111 R18 2.49173 0.00009 0.00019 0.00006 0.00025 2.49197 R19 2.75391 -0.00008 0.00008 0.00002 0.00011 2.75402 R20 2.51173 -0.00020 -0.00005 -0.00011 -0.00017 2.51157 R21 2.77840 0.00004 0.00001 -0.00002 -0.00001 2.77839 R22 2.77840 0.00008 -0.00007 0.00010 0.00003 2.77842 R23 2.83977 0.00002 -0.00027 0.00011 -0.00017 2.83960 R24 2.07215 0.00001 0.00002 0.00008 0.00010 2.07225 R25 2.06248 0.00009 -0.00011 0.00019 0.00008 2.06256 R26 2.91131 0.00001 0.00000 0.00002 0.00001 2.91132 R27 2.06887 -0.00002 0.00006 0.00000 0.00006 2.06893 R28 2.07398 -0.00003 0.00004 0.00002 0.00005 2.07403 R29 2.89194 0.00001 0.00003 0.00003 0.00006 2.89200 R30 2.07099 -0.00001 -0.00001 0.00002 0.00001 2.07100 R31 2.07661 -0.00001 0.00002 0.00001 0.00002 2.07663 R32 2.89165 0.00003 0.00007 0.00004 0.00011 2.89176 R33 2.07443 -0.00002 0.00001 0.00001 0.00002 2.07445 R34 2.07096 0.00000 0.00001 0.00002 0.00003 2.07099 R35 2.89073 -0.00001 0.00005 0.00007 0.00013 2.89086 R36 2.06228 -0.00003 0.00001 0.00000 0.00001 2.06230 R37 2.06943 -0.00003 0.00000 0.00005 0.00005 2.06948 R38 2.06516 -0.00002 0.00001 0.00000 0.00001 2.06517 R39 2.07133 -0.00001 -0.00002 0.00000 -0.00002 2.07131 R40 2.87354 -0.00001 -0.00005 0.00007 0.00002 2.87356 R41 2.06430 -0.00002 0.00002 0.00002 0.00004 2.06434 R42 2.06988 -0.00002 0.00004 0.00002 0.00006 2.06994 R43 2.87289 0.00004 0.00000 0.00003 0.00003 2.87292 R44 2.06294 -0.00005 0.00004 -0.00004 0.00001 2.06295 R45 2.07110 -0.00004 0.00003 0.00003 0.00006 2.07116 R46 2.06932 -0.00004 0.00011 0.00009 0.00019 2.06952 R47 2.06906 -0.00009 0.00014 0.00021 0.00035 2.06941 R48 2.07254 -0.00011 0.00010 0.00020 0.00030 2.07284 A1 2.01039 0.00007 -0.00009 0.00020 0.00012 2.01051 A2 2.04728 -0.00006 0.00019 -0.00017 0.00002 2.04730 A3 2.22550 -0.00001 -0.00011 -0.00003 -0.00014 2.22535 A4 1.86987 -0.00010 -0.00021 0.00005 -0.00016 1.86970 A5 2.10306 -0.00035 -0.00005 -0.00083 -0.00088 2.10219 A6 1.81190 0.00006 -0.00014 0.00045 0.00031 1.81222 A7 1.99173 0.00000 -0.00029 -0.00002 -0.00031 1.99142 A8 1.91368 -0.00012 0.00034 -0.00096 -0.00062 1.91306 A9 1.90576 -0.00006 -0.00009 0.00031 0.00022 1.90598 A10 1.89300 0.00003 0.00006 0.00029 0.00035 1.89335 A11 1.94132 0.00009 0.00010 0.00000 0.00010 1.94143 A12 1.90599 -0.00004 -0.00019 0.00022 0.00003 1.90603 A13 1.86361 0.00006 0.00013 -0.00014 0.00000 1.86361 A14 2.04037 -0.00002 0.00009 -0.00006 0.00003 2.04040 A15 1.86256 0.00001 -0.00005 0.00013 0.00008 1.86264 A16 1.91355 -0.00001 -0.00016 0.00011 -0.00005 1.91351 A17 1.86900 0.00001 0.00018 -0.00027 -0.00009 1.86891 A18 1.97116 -0.00008 -0.00017 -0.00011 -0.00028 1.97088 A19 1.89819 0.00005 0.00006 0.00018 0.00024 1.89843 A20 1.87053 -0.00013 0.00016 -0.00023 -0.00006 1.87047 A21 1.88448 -0.00005 -0.00014 -0.00008 -0.00022 1.88426 A22 1.94135 0.00020 -0.00008 0.00011 0.00003 1.94138 A23 1.89670 0.00001 0.00019 0.00014 0.00033 1.89704 A24 2.00193 0.00015 0.00019 0.00039 0.00057 2.00250 A25 3.08995 -0.00054 0.00271 -0.00281 -0.00010 3.08985 A26 2.06456 -0.00031 0.00096 -0.00120 -0.00024 2.06432 A27 2.06462 0.00027 -0.00089 0.00110 0.00021 2.06483 A28 2.15299 0.00004 -0.00006 0.00009 0.00003 2.15302 A29 2.12671 -0.00003 -0.00014 -0.00014 -0.00028 2.12644 A30 2.11961 -0.00004 0.00027 -0.00002 0.00025 2.11986 A31 2.03666 0.00007 -0.00014 0.00016 0.00002 2.03668 A32 2.12518 0.00004 -0.00019 0.00007 -0.00012 2.12506 A33 2.05282 -0.00013 0.00045 -0.00016 0.00029 2.05311 A34 2.10479 0.00010 -0.00027 0.00008 -0.00018 2.10461 A35 1.90547 -0.00001 -0.00015 -0.00037 -0.00053 1.90494 A36 1.87296 0.00002 0.00030 0.00006 0.00036 1.87332 A37 1.97126 -0.00004 -0.00022 -0.00001 -0.00023 1.97102 A38 1.86161 0.00004 -0.00070 -0.00015 -0.00085 1.86076 A39 1.92545 0.00000 -0.00006 -0.00001 -0.00007 1.92539 A40 1.92318 -0.00001 0.00081 0.00047 0.00128 1.92446 A41 1.87265 0.00002 -0.00009 0.00017 0.00008 1.87273 A42 1.90591 0.00000 0.00010 -0.00001 0.00009 1.90600 A43 1.99650 -0.00002 -0.00005 -0.00020 -0.00024 1.99626 A44 1.86058 0.00000 -0.00005 0.00002 -0.00003 1.86055 A45 1.89662 0.00001 0.00005 0.00008 0.00013 1.89675 A46 1.92599 -0.00001 0.00003 -0.00004 -0.00002 1.92598 A47 1.89916 -0.00003 0.00006 0.00009 0.00015 1.89931 A48 1.89577 0.00001 -0.00001 -0.00003 -0.00004 1.89573 A49 2.00754 0.00000 0.00002 0.00010 0.00012 2.00765 A50 1.85853 0.00001 -0.00004 -0.00006 -0.00011 1.85843 A51 1.90189 0.00002 -0.00006 -0.00007 -0.00013 1.90176 A52 1.89529 -0.00001 0.00004 -0.00004 0.00000 1.89529 A53 1.93201 -0.00001 0.00003 0.00009 0.00012 1.93213 A54 1.89880 -0.00002 0.00007 -0.00007 0.00000 1.89880 A55 1.98509 0.00001 0.00011 0.00018 0.00029 1.98538 A56 1.86490 0.00000 0.00003 0.00000 0.00003 1.86493 A57 1.89763 0.00000 -0.00012 -0.00007 -0.00020 1.89743 A58 1.88099 0.00002 -0.00013 -0.00014 -0.00026 1.88072 A59 1.98000 -0.00001 -0.00011 -0.00009 -0.00019 1.97981 A60 1.84738 0.00000 0.00004 -0.00009 -0.00005 1.84733 A61 1.90847 -0.00001 0.00013 0.00008 0.00021 1.90868 A62 1.92660 0.00001 0.00000 -0.00016 -0.00016 1.92644 A63 1.93608 0.00001 -0.00004 0.00012 0.00008 1.93615 A64 1.85954 0.00000 -0.00001 0.00013 0.00013 1.85967 A65 1.87409 -0.00001 -0.00001 -0.00002 -0.00003 1.87406 A66 1.89636 -0.00002 0.00011 -0.00005 0.00006 1.89643 A67 1.94093 0.00001 0.00001 0.00002 0.00004 1.94097 A68 1.88585 0.00001 -0.00005 0.00005 0.00000 1.88585 A69 1.92323 0.00001 -0.00002 -0.00015 -0.00018 1.92306 A70 1.94121 0.00000 -0.00004 0.00015 0.00010 1.94131 A71 1.90863 -0.00002 -0.00013 -0.00005 -0.00019 1.90844 A72 1.91663 0.00001 0.00016 0.00003 0.00019 1.91682 A73 1.91202 0.00002 -0.00002 0.00019 0.00017 1.91218 A74 1.88608 0.00000 -0.00003 -0.00001 -0.00003 1.88604 A75 1.92793 0.00000 -0.00013 -0.00002 -0.00015 1.92777 A76 1.91240 -0.00002 0.00016 -0.00014 0.00002 1.91242 A77 1.90058 -0.00008 0.00016 -0.00027 -0.00011 1.90048 A78 1.88034 0.00005 -0.00014 0.00021 0.00007 1.88040 A79 1.90940 0.00001 0.00018 -0.00009 0.00008 1.90948 A80 1.94824 -0.00002 -0.00013 -0.00011 -0.00023 1.94801 A81 1.93735 0.00003 0.00001 0.00017 0.00018 1.93754 A82 1.88682 0.00001 -0.00008 0.00009 0.00001 1.88683 A83 1.93434 0.00010 -0.00010 -0.00025 -0.00034 1.93400 A84 1.92476 0.00001 0.00018 0.00006 0.00024 1.92500 A85 1.92688 -0.00006 0.00010 0.00011 0.00020 1.92708 A86 1.89184 -0.00004 0.00002 -0.00011 -0.00009 1.89175 A87 1.89225 -0.00001 -0.00001 0.00010 0.00009 1.89234 A88 1.89270 0.00001 -0.00020 0.00009 -0.00010 1.89259 D1 3.02356 0.00019 0.00084 -0.00213 -0.00129 3.02227 D2 -0.12339 0.00016 0.00021 -0.00238 -0.00217 -0.12556 D3 -2.99357 0.00003 -0.00395 0.00640 0.00244 -2.99113 D4 0.14190 -0.00001 -0.00467 0.00612 0.00144 0.14335 D5 -1.09504 0.00008 0.00048 -0.00063 -0.00015 -1.09519 D6 0.99658 0.00000 0.00023 -0.00067 -0.00044 0.99613 D7 3.04409 -0.00003 0.00058 -0.00054 0.00004 3.04413 D8 -2.52628 0.00008 0.00069 0.00244 0.00313 -2.52315 D9 1.68432 0.00012 0.00104 0.00179 0.00283 1.68715 D10 -0.50653 0.00009 0.00085 0.00258 0.00343 -0.50310 D11 0.60005 0.00003 0.00064 -0.00051 0.00013 0.60018 D12 2.60777 0.00005 0.00056 -0.00032 0.00024 2.60801 D13 -1.58439 0.00010 0.00095 -0.00081 0.00014 -1.58424 D14 -1.41840 0.00000 0.00105 -0.00126 -0.00022 -1.41861 D15 0.58932 0.00002 0.00097 -0.00107 -0.00011 0.58922 D16 2.68035 0.00006 0.00135 -0.00156 -0.00020 2.68015 D17 2.77625 -0.00005 0.00096 -0.00182 -0.00086 2.77539 D18 -1.49922 -0.00004 0.00088 -0.00163 -0.00075 -1.49997 D19 0.59181 0.00001 0.00127 -0.00212 -0.00085 0.59096 D20 1.16790 -0.00007 -0.00156 0.00016 -0.00141 1.16650 D21 -0.93158 -0.00005 -0.00143 0.00005 -0.00138 -0.93296 D22 -3.01117 -0.00015 -0.00153 -0.00013 -0.00166 -3.01284 D23 -1.01273 0.00001 -0.00124 -0.00020 -0.00144 -1.01417 D24 -3.11221 0.00003 -0.00110 -0.00030 -0.00140 -3.11362 D25 1.09137 -0.00007 -0.00120 -0.00049 -0.00169 1.08969 D26 -3.02712 0.00000 -0.00120 -0.00026 -0.00146 -3.02858 D27 1.15658 0.00002 -0.00106 -0.00036 -0.00143 1.15515 D28 -0.92302 -0.00008 -0.00116 -0.00055 -0.00171 -0.92473 D29 -3.06505 -0.00003 0.00087 -0.00136 -0.00049 -3.06554 D30 -0.97004 -0.00002 0.00095 -0.00162 -0.00067 -0.97071 D31 1.12123 -0.00004 0.00088 -0.00140 -0.00052 1.12072 D32 1.05571 0.00003 0.00102 -0.00115 -0.00012 1.05559 D33 -3.13247 0.00005 0.00111 -0.00140 -0.00030 -3.13276 D34 -1.04119 0.00003 0.00104 -0.00118 -0.00014 -1.04133 D35 -1.01656 -0.00003 0.00113 -0.00120 -0.00008 -1.01664 D36 1.07844 -0.00002 0.00121 -0.00146 -0.00025 1.07819 D37 -3.11346 -0.00004 0.00114 -0.00124 -0.00010 -3.11356 D38 -2.52939 0.00036 0.02547 -0.02356 0.00191 -2.52748 D39 1.19996 0.00024 0.01377 0.02387 0.03765 1.23761 D40 -1.89484 0.00024 0.01365 0.02408 0.03773 -1.85711 D41 -3.09335 0.00004 -0.00001 0.00179 0.00178 -3.09157 D42 0.01803 0.00007 -0.00028 0.00173 0.00145 0.01948 D43 -0.00109 0.00004 0.00010 0.00160 0.00170 0.00061 D44 3.11029 0.00008 -0.00017 0.00154 0.00137 3.11166 D45 2.57764 -0.00004 0.00013 -0.00128 -0.00114 2.57650 D46 0.46181 0.00000 0.00028 -0.00112 -0.00084 0.46097 D47 -1.58537 -0.00004 0.00036 -0.00129 -0.00093 -1.58630 D48 -0.51462 -0.00003 -0.00003 -0.00102 -0.00105 -0.51567 D49 -2.63045 0.00001 0.00012 -0.00086 -0.00075 -2.63120 D50 1.60556 -0.00004 0.00020 -0.00104 -0.00084 1.60471 D51 -3.08791 0.00000 -0.00052 -0.00090 -0.00142 -3.08933 D52 0.08478 -0.00004 -0.00025 -0.00083 -0.00109 0.08369 D53 0.07570 0.00000 -0.00004 -0.00104 -0.00109 0.07461 D54 -3.03480 -0.00004 0.00022 -0.00098 -0.00075 -3.03555 D55 -1.24505 0.00002 -0.00031 0.00050 0.00019 -1.24486 D56 2.92306 0.00002 -0.00027 0.00081 0.00054 2.92360 D57 0.92610 0.00002 -0.00034 0.00066 0.00032 0.92641 D58 1.87551 0.00002 -0.00076 0.00063 -0.00012 1.87539 D59 -0.23956 0.00002 -0.00072 0.00094 0.00022 -0.23934 D60 -2.23652 0.00002 -0.00079 0.00079 0.00000 -2.23652 D61 2.48828 -0.00001 -0.00013 -0.00011 -0.00023 2.48805 D62 -1.75921 -0.00001 -0.00013 -0.00008 -0.00021 -1.75942 D63 0.38300 -0.00002 -0.00010 0.00008 -0.00002 0.38298 D64 -0.63238 -0.00001 0.00033 -0.00024 0.00009 -0.63229 D65 1.40332 -0.00001 0.00032 -0.00021 0.00011 1.40343 D66 -2.73766 -0.00002 0.00035 -0.00005 0.00030 -2.73736 D67 2.13839 0.00002 0.00149 0.00122 0.00271 2.14110 D68 0.12710 -0.00003 0.00224 0.00155 0.00379 0.13089 D69 -1.99585 -0.00001 0.00115 0.00093 0.00208 -1.99378 D70 -1.03304 0.00006 0.00122 0.00116 0.00238 -1.03066 D71 -3.04433 0.00001 0.00197 0.00149 0.00346 -3.04087 D72 1.11590 0.00003 0.00088 0.00087 0.00175 1.11765 D73 2.77151 0.00003 -0.00051 0.00002 -0.00049 2.77102 D74 0.76139 0.00002 -0.00046 -0.00009 -0.00055 0.76084 D75 -1.40653 0.00004 -0.00054 0.00011 -0.00042 -1.40695 D76 -1.37386 0.00000 -0.00091 -0.00048 -0.00139 -1.37525 D77 2.89920 -0.00002 -0.00086 -0.00059 -0.00145 2.89775 D78 0.73129 0.00001 -0.00093 -0.00039 -0.00132 0.72996 D79 0.67714 0.00004 -0.00131 -0.00039 -0.00170 0.67544 D80 -1.33299 0.00002 -0.00126 -0.00049 -0.00175 -1.33474 D81 2.78229 0.00005 -0.00134 -0.00029 -0.00163 2.78066 D82 -3.08850 -0.00001 -0.00056 -0.00042 -0.00098 -3.08947 D83 -1.07194 -0.00001 -0.00059 -0.00046 -0.00104 -1.07298 D84 1.05578 -0.00001 -0.00054 -0.00047 -0.00100 1.05478 D85 -0.99670 0.00001 -0.00067 -0.00027 -0.00094 -0.99764 D86 1.01986 0.00001 -0.00069 -0.00031 -0.00100 1.01886 D87 -3.13561 0.00001 -0.00064 -0.00032 -0.00096 -3.13657 D88 1.03752 0.00001 -0.00068 -0.00023 -0.00090 1.03662 D89 3.05408 0.00001 -0.00070 -0.00027 -0.00097 3.05311 D90 -1.10139 0.00001 -0.00065 -0.00027 -0.00093 -1.10232 D91 1.12365 -0.00001 0.00064 0.00013 0.00077 1.12442 D92 -3.11537 -0.00003 0.00074 0.00013 0.00087 -3.11450 D93 -1.01882 -0.00001 0.00070 0.00002 0.00072 -1.01809 D94 -1.01380 0.00001 0.00060 -0.00001 0.00059 -1.01321 D95 1.03037 0.00000 0.00070 0.00000 0.00069 1.03106 D96 3.12692 0.00001 0.00066 -0.00011 0.00054 3.12747 D97 -3.03157 0.00000 0.00067 0.00012 0.00079 -3.03078 D98 -0.98740 -0.00002 0.00076 0.00013 0.00089 -0.98651 D99 1.10915 0.00000 0.00072 0.00002 0.00074 1.10990 D100 1.39316 0.00000 -0.00004 0.00014 0.00010 1.39326 D101 -2.82006 -0.00001 -0.00007 -0.00013 -0.00020 -2.82026 D102 -0.76296 0.00001 -0.00010 0.00000 -0.00010 -0.76306 D103 -0.76807 0.00000 -0.00007 -0.00004 -0.00011 -0.76818 D104 1.30191 -0.00001 -0.00009 -0.00032 -0.00041 1.30149 D105 -2.92418 0.00001 -0.00013 -0.00018 -0.00031 -2.92449 D106 -2.78345 -0.00001 0.00003 0.00007 0.00009 -2.78335 D107 -0.71347 -0.00002 0.00000 -0.00021 -0.00021 -0.71368 D108 1.34362 0.00000 -0.00003 -0.00007 -0.00011 1.34352 D109 -2.98493 -0.00001 0.00050 0.00018 0.00068 -2.98424 D110 1.23144 -0.00001 0.00052 0.00020 0.00073 1.23217 D111 -0.86968 -0.00001 0.00025 0.00024 0.00048 -0.86920 D112 1.22218 -0.00001 0.00052 0.00029 0.00081 1.22299 D113 -0.84463 -0.00001 0.00054 0.00031 0.00085 -0.84378 D114 -2.94576 0.00000 0.00026 0.00034 0.00061 -2.94515 D115 -0.86877 -0.00003 0.00063 0.00023 0.00086 -0.86791 D116 -2.93558 -0.00003 0.00065 0.00025 0.00090 -2.93468 D117 1.24648 -0.00003 0.00037 0.00028 0.00065 1.24713 D118 0.91862 0.00000 -0.00012 0.00010 -0.00002 0.91860 D119 2.99241 0.00000 -0.00027 0.00012 -0.00015 2.99226 D120 -1.18443 0.00002 -0.00045 0.00028 -0.00017 -1.18460 D121 3.02217 -0.00001 -0.00038 0.00014 -0.00024 3.02192 D122 -1.18723 -0.00001 -0.00053 0.00016 -0.00037 -1.18760 D123 0.91912 0.00001 -0.00071 0.00032 -0.00039 0.91873 D124 -1.18509 -0.00002 -0.00040 0.00003 -0.00037 -1.18546 D125 0.88870 -0.00002 -0.00055 0.00005 -0.00050 0.88821 D126 2.99505 0.00000 -0.00073 0.00021 -0.00052 2.99453 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.136454 0.001800 NO RMS Displacement 0.032917 0.001200 NO Predicted change in Energy=-1.203077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803241 -1.097447 -1.295006 2 8 0 -3.428956 1.046753 0.495354 3 8 0 -3.021191 -1.727867 -1.341927 4 8 0 -1.212807 -1.009638 -2.380358 5 6 0 -3.734361 -2.021710 -0.133062 6 1 0 -4.220363 -2.978029 -0.342272 7 6 0 -4.799793 -0.984558 0.232089 8 1 0 -5.249146 -0.588652 -0.688537 9 1 0 -5.594987 -1.521550 0.766231 10 6 0 -4.358475 0.176638 1.130662 11 1 0 -3.886359 -0.250611 2.031150 12 8 0 -1.412037 -0.667506 -0.163634 13 1 0 0.006796 0.313248 -0.215195 14 1 0 -2.625766 0.518834 0.300664 15 7 0 0.874745 0.881914 -0.199092 16 7 0 3.184370 0.918926 -0.319548 17 6 0 2.027335 0.267972 -0.382315 18 6 0 1.996261 -1.214191 -0.627652 19 1 0 2.486588 -1.430726 -1.584309 20 1 0 0.949861 -1.503188 -0.740848 21 6 0 2.653886 -2.024170 0.505894 22 1 0 2.261428 -3.044543 0.446944 23 1 0 2.330642 -1.619276 1.473441 24 6 0 4.181614 -2.081972 0.436771 25 1 0 4.548401 -2.720260 1.248627 26 1 0 4.471956 -2.573921 -0.501996 27 6 0 4.885024 -0.725192 0.514436 28 1 0 4.709139 -0.252115 1.489279 29 1 0 5.966143 -0.882555 0.428087 30 6 0 4.466042 0.250071 -0.587166 31 1 0 5.203257 1.048329 -0.688537 32 1 0 4.416644 -0.254100 -1.558074 33 6 0 3.245779 2.340873 0.049251 34 1 0 4.140714 2.481126 0.660580 35 1 0 3.361882 2.935355 -0.864273 36 6 0 2.008310 2.761575 0.826406 37 1 0 2.007301 3.847519 0.944999 38 1 0 2.025499 2.310938 1.824631 39 6 0 0.761999 2.307102 0.083820 40 1 0 -0.139236 2.457332 0.681261 41 1 0 0.642654 2.856759 -0.856858 42 6 0 -5.547116 1.024559 1.558923 43 1 0 -6.268310 0.425756 2.125180 44 1 0 -5.213828 1.853629 2.191988 45 1 0 -6.055951 1.441217 0.681044 46 1 0 -3.024067 -2.165624 0.686578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.232017 0.000000 3 O 1.372236 3.352668 0.000000 4 O 1.238673 4.172502 2.205548 0.000000 5 C 2.435898 3.147005 1.433983 3.526026 0.000000 6 H 3.207299 4.186504 2.000057 4.132039 1.092938 7 C 3.365128 2.464695 2.488666 4.437564 1.531066 8 H 3.535667 2.718315 2.586216 4.396762 2.157957 9 H 4.336577 3.370644 3.333365 5.419093 2.126221 10 C 3.746516 1.422927 3.395462 4.861043 2.611369 11 H 4.014951 2.061805 3.782651 5.213962 2.800662 12 O 1.271965 2.727803 2.258786 2.251802 2.688493 13 H 2.536195 3.584313 3.821567 2.815206 4.410786 14 H 2.415590 0.980672 2.811073 3.394194 2.805613 15 N 3.505782 4.362484 4.826524 3.562831 5.447866 16 N 5.467499 6.664570 6.823471 5.225081 7.520038 17 C 4.167815 5.581032 5.512879 4.015343 6.204991 18 C 3.859431 5.983811 5.094004 3.662232 5.808334 19 H 4.312471 6.742148 5.521111 3.807432 6.415262 20 H 2.837479 5.215787 4.022565 2.758391 4.751864 21 C 4.895716 6.814077 5.975678 4.930623 6.420123 22 H 4.831884 7.008674 5.730598 4.919836 6.109998 23 H 5.002559 6.421631 6.048157 5.270622 6.287056 24 C 6.307680 8.228799 7.427621 6.179474 7.936687 25 H 7.031852 8.854153 8.061918 7.020490 8.426220 26 H 6.495147 8.748051 7.587393 6.188033 8.233146 27 C 6.938699 8.500731 8.182889 6.756056 8.740367 28 H 7.132877 8.300816 8.363706 7.114589 8.778164 29 H 7.961065 9.591384 9.198895 7.709789 9.783269 30 C 6.451415 8.008592 7.780781 6.087013 8.521374 31 H 7.352767 8.713020 8.704926 6.947185 9.466505 32 H 6.282309 8.213539 7.585518 5.739138 8.461323 33 C 6.254732 6.813651 7.600324 6.083413 8.233330 34 H 7.208405 7.706143 8.545088 7.077636 9.106163 35 H 6.567155 7.178502 7.919433 6.228103 8.686992 36 C 5.824119 5.710874 7.081852 5.906012 7.535162 37 H 6.632537 6.131832 7.848610 6.709625 8.281108 38 H 6.000707 5.754670 7.197786 6.260574 7.468627 39 C 4.480243 4.395674 5.711940 4.579607 6.245231 40 H 4.394428 3.584209 5.469446 4.748257 5.800850 41 H 4.670131 4.656458 5.888789 4.551133 6.594057 42 C 5.163761 2.370290 4.729807 6.200171 3.927932 43 H 5.827063 3.332252 5.215621 6.922307 4.184572 44 H 5.700885 2.591406 5.488472 6.716607 4.755306 45 H 5.332461 2.662928 4.831695 6.231767 4.247871 46 H 2.560877 3.243434 2.075203 3.744737 1.094093 6 7 8 9 10 6 H 0.000000 7 C 2.153964 0.000000 8 H 2.624389 1.098277 0.000000 9 H 2.289040 1.098181 1.762457 0.000000 10 C 3.484327 1.533157 2.165283 2.132045 0.000000 11 H 3.630910 2.147011 3.060745 2.476836 1.102866 12 O 3.641034 3.425494 3.873648 4.369338 3.327053 13 H 5.358874 4.998765 5.353728 5.975756 4.570075 14 H 3.896686 2.644103 3.014493 3.632657 1.951481 15 N 6.393730 5.989157 6.316974 6.968925 5.445388 16 N 8.367608 8.226446 8.575147 9.176708 7.716775 17 C 7.040728 6.968213 7.333127 7.913364 6.563232 18 C 6.468306 6.854067 7.272615 7.724275 6.738601 19 H 6.994283 7.522613 7.832821 8.416956 7.537213 20 H 5.391218 5.854409 6.266323 6.716149 5.873908 21 C 6.991747 7.530809 8.120671 8.268271 7.376117 22 H 6.530000 7.358705 7.983072 8.009039 7.393686 23 H 6.932438 7.265461 7.949184 7.957720 6.934486 24 C 8.485461 9.050518 9.614341 9.798191 8.860921 25 H 8.915639 9.562151 10.212163 10.225357 9.366876 26 H 8.703173 9.435585 9.923503 10.200942 9.391893 27 C 9.418986 9.692402 10.206233 10.513240 9.307809 28 H 9.514263 9.619604 10.199196 10.407175 9.084826 29 H 10.428297 10.768203 11.274571 11.583713 10.402560 30 C 9.270072 9.383559 9.751852 10.305078 8.990463 31 H 10.253589 10.248961 10.579813 11.194763 9.772209 32 H 9.137606 9.417056 9.710588 10.355751 9.187902 33 C 9.175363 8.707648 9.016108 9.674271 7.979852 34 H 10.035721 9.598293 9.970613 10.526940 8.818609 35 H 9.629696 9.120343 9.305876 10.136472 8.437666 36 C 8.550160 7.793394 8.135708 8.726907 6.878258 37 H 9.328932 8.378170 8.660490 9.308794 7.350710 38 H 8.466372 7.744746 8.224604 8.595347 6.766976 39 C 7.275858 6.464560 6.716830 7.452217 5.643936 40 H 6.873599 5.811122 6.104551 6.753069 4.817209 41 H 7.613047 6.749943 6.827334 7.791801 6.012036 42 C 4.625531 2.521018 2.782501 2.667081 1.521593 43 H 4.676341 2.780166 3.159861 2.468219 2.167625 44 H 5.545663 3.473893 3.776693 3.683734 2.161097 45 H 4.893496 2.768371 2.578189 2.999622 2.163964 46 H 1.774728 2.180522 3.054301 2.651567 2.732040 11 12 13 14 15 11 H 0.000000 12 O 3.333639 0.000000 13 H 4.529974 1.725579 0.000000 14 H 2.275022 1.759577 2.690494 0.000000 15 N 5.378169 2.762486 1.037774 3.554596 0.000000 16 N 7.542468 4.864980 3.236467 5.856827 2.313061 17 C 6.408238 3.571024 2.027944 4.709643 1.318696 18 C 6.527092 3.482911 2.541881 5.022776 2.415599 19 H 7.421501 4.219016 3.326453 5.787061 3.140887 20 H 5.713313 2.571012 2.113084 4.237738 2.447009 21 C 6.945986 4.338263 3.604245 5.863762 3.479608 22 H 6.936213 4.417856 4.098360 6.050100 4.213943 23 H 6.390258 4.194464 3.462139 5.523848 3.342597 24 C 8.425445 5.800873 4.857082 7.288562 4.486014 25 H 8.823643 6.460270 5.654301 7.928368 5.344838 26 H 9.037479 6.194374 5.325003 7.783768 4.997447 27 C 8.914192 6.333726 5.040618 7.616119 4.378841 28 H 8.612562 6.354012 5.033578 7.470475 4.340415 29 H 10.002048 7.404993 6.112085 8.706379 5.424854 30 C 8.767489 5.964322 4.475179 7.152217 3.667048 31 H 9.576277 6.854322 5.269498 7.909013 4.359275 32 H 9.045573 6.007402 4.644563 7.324470 3.960102 33 C 7.842902 5.548955 3.830431 6.152891 2.795002 34 H 8.589223 6.436323 4.749311 7.054458 3.736719 35 H 8.430353 6.021778 4.307360 6.561142 3.293166 36 C 6.728432 4.943435 3.329459 5.175032 2.422755 37 H 7.260139 5.771168 4.223641 5.741134 3.374380 38 H 6.446259 4.963968 3.496687 5.212330 2.731630 39 C 5.651657 3.692690 2.152951 3.836910 1.457365 40 H 4.816231 3.478287 2.328531 3.175761 2.070053 41 H 6.205505 4.137965 2.699165 4.181903 2.094405 42 C 2.146432 4.788441 5.873619 3.220755 6.659674 43 H 2.477903 5.478803 6.698281 4.075004 7.525527 44 H 2.493164 5.134072 5.951657 3.472298 6.613033 45 H 3.064669 5.169733 6.231570 3.572346 7.008709 46 H 2.493732 2.359207 4.017976 2.741147 5.027189 16 17 18 19 20 16 N 0.000000 17 C 1.329065 0.000000 18 C 2.461040 1.502651 0.000000 19 H 2.758149 2.131027 1.096586 0.000000 20 H 3.322223 2.103925 1.091460 1.754482 0.000000 21 C 3.102351 2.536808 1.540605 2.179246 2.174738 22 H 4.141065 3.422750 2.138985 2.604053 2.346664 23 H 3.222752 2.664118 2.165755 3.067524 2.612108 24 C 3.251446 3.291513 2.581048 2.716983 3.487980 25 H 4.190874 4.236186 3.507432 3.733563 4.288212 26 H 3.727083 3.750580 2.827317 2.533768 3.688993 27 C 2.508162 3.155459 3.144588 3.264200 4.203156 28 H 2.639719 3.311409 3.573051 3.971876 4.546518 29 H 3.397433 4.182664 4.121229 4.056788 5.187936 30 C 1.470261 2.447361 2.871501 2.781656 3.932056 31 H 2.056405 3.284694 3.925243 3.785289 4.960278 32 H 2.104384 2.713626 2.765088 2.260587 3.774475 33 C 1.470277 2.442903 3.828572 4.179694 4.546680 34 H 2.077429 3.232964 4.462464 4.803982 5.293421 35 H 2.096240 3.021297 4.374888 4.510793 5.053093 36 C 2.468133 2.771178 4.233337 4.859597 4.665276 37 H 3.400181 3.817764 5.300402 5.872562 5.708794 38 H 2.806811 3.007379 4.294308 5.082670 4.720831 39 C 2.820925 2.444669 3.798565 4.441646 3.903035 40 H 3.796666 3.258608 4.444511 5.210063 4.346751 41 H 3.241021 2.973945 4.296209 4.723537 4.372296 42 C 8.931891 7.855771 8.166741 8.969322 7.340924 43 H 9.776149 8.667765 8.864009 9.687883 8.002308 44 H 8.815397 7.847024 8.327501 9.183889 7.606629 45 H 9.309002 8.236914 8.579161 9.292732 7.731281 46 H 7.005101 5.708027 5.275995 6.005358 4.274163 21 22 23 24 25 21 C 0.000000 22 H 1.094833 0.000000 23 H 1.097530 1.757803 0.000000 24 C 1.530383 2.147967 2.171374 0.000000 25 H 2.150670 2.445015 2.486194 1.095926 0.000000 26 H 2.150220 2.451205 3.065766 1.098906 1.758391 27 C 2.581743 3.502456 2.871227 1.530252 2.152359 28 H 2.886398 3.856865 2.743470 2.175875 2.485053 29 H 3.504338 4.289460 3.853880 2.150168 2.461796 30 C 3.106584 4.096851 3.507205 2.562766 3.492819 31 H 4.167279 5.166748 4.476850 3.479779 4.287623 32 H 3.240436 4.056060 3.924944 2.715835 3.738566 33 C 4.428595 5.489062 4.306805 4.537347 5.361939 34 H 4.746818 5.840409 4.555261 4.568767 5.250374 35 H 5.193795 6.220086 5.222358 5.247690 6.152898 36 C 4.839715 5.824007 4.440090 5.323064 6.056471 37 H 5.923480 6.914705 5.501785 6.335992 7.048766 38 H 4.574615 5.534877 3.957655 5.086516 5.657718 39 C 4.745239 5.569582 4.450632 5.575151 6.400623 40 H 5.283573 6.007389 4.831830 6.271746 7.007375 41 H 5.452120 6.256651 5.321135 6.211986 7.126785 42 C 8.812494 8.875102 8.310009 10.274140 10.772159 43 H 9.393073 9.360335 8.862782 10.878435 11.298982 44 H 8.932030 9.105861 8.336451 10.336541 10.821807 45 H 9.375545 9.452811 8.962670 10.829602 11.405802 46 H 5.682588 5.363430 5.439721 7.210495 7.613527 26 27 28 29 30 26 H 0.000000 27 C 2.149781 0.000000 28 H 3.067933 1.097750 0.000000 29 H 2.440977 1.095919 1.761716 0.000000 30 C 2.825283 1.529775 2.150096 2.136325 0.000000 31 H 3.700040 2.166517 2.584220 2.357363 1.091320 32 H 2.549496 2.176374 3.061359 2.596293 1.095121 33 C 5.095349 3.507745 3.307369 4.234901 2.503102 34 H 5.197577 3.294819 2.912123 3.834136 2.576881 35 H 5.631663 4.197666 4.185006 4.798834 2.916626 36 C 6.025090 4.531043 4.100756 5.394699 3.787648 37 H 7.028742 5.419996 4.939957 6.189768 4.618936 38 H 5.938030 4.371680 3.726074 5.260933 4.002523 39 C 6.158843 5.136104 4.909666 6.113554 4.289700 40 H 6.926521 5.949746 5.612552 6.963807 5.262081 41 H 6.654454 5.719137 5.630787 6.631221 4.635283 42 C 10.843350 10.629305 10.335643 11.724804 10.269804 43 H 11.456589 11.327667 11.016727 12.420695 11.073121 44 H 10.985224 10.557050 10.168247 11.644304 10.197793 45 H 11.329507 11.154641 10.927387 12.247231 10.664873 46 H 7.600643 8.041032 8.006768 9.084986 7.972436 31 32 33 34 35 31 H 0.000000 32 H 1.752477 0.000000 33 C 2.459008 3.269296 0.000000 34 H 2.236520 3.532707 1.092841 0.000000 35 H 2.642425 3.430234 1.096091 1.771462 0.000000 36 C 3.929116 4.536530 1.520621 2.157150 2.172729 37 H 4.551708 5.375275 2.146200 2.549387 2.437293 38 H 4.243624 4.872339 2.154519 2.420354 3.066924 39 C 4.680365 4.755207 2.484250 3.432003 2.837776 40 H 5.692440 5.755217 3.445479 4.280066 3.856814 41 H 4.908957 4.940865 2.804181 3.831467 2.720374 42 C 10.982813 10.517944 9.018137 9.837818 9.428323 43 H 11.827995 11.322403 9.924467 10.710620 10.391127 44 H 10.837971 10.547581 8.740348 9.499812 9.168079 45 H 11.349004 10.842647 9.366468 10.249576 9.660023 46 H 8.939201 8.003534 7.747623 8.539734 8.318983 36 37 38 39 40 36 C 0.000000 37 H 1.092401 0.000000 38 H 1.095364 1.770639 0.000000 39 C 1.520286 2.159928 2.151016 0.000000 40 H 2.173842 2.570953 2.452511 1.091664 0.000000 41 H 2.169667 2.467905 3.066034 1.096012 1.771074 42 C 7.787058 8.087968 7.685693 6.604982 5.662887 43 H 8.697431 9.032554 8.510671 7.558563 6.616476 44 H 7.405975 7.594424 7.263053 6.352993 5.328999 45 H 8.172930 8.418788 8.208169 6.898615 6.003333 46 H 7.044264 7.844701 6.843456 5.890916 5.449220 41 42 43 44 45 41 H 0.000000 42 C 6.892475 0.000000 43 H 7.909725 1.095141 0.000000 44 H 6.678331 1.095084 1.776293 0.000000 45 H 7.017137 1.096899 1.778141 1.778259 0.000000 46 H 6.407133 4.159811 4.394308 4.818268 4.711863 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817359 -1.244385 0.992989 2 8 0 3.364946 1.391205 -0.057997 3 8 0 3.068173 -1.803353 0.915201 4 8 0 1.192615 -1.492727 2.033341 5 6 0 3.830863 -1.712029 -0.295696 6 1 0 4.365698 -2.664130 -0.340076 7 6 0 4.843878 -0.564110 -0.311424 8 1 0 5.243415 -0.420898 0.701528 9 1 0 5.683670 -0.891021 -0.939024 10 6 0 4.361025 0.779728 -0.869566 11 1 0 3.940035 0.599727 -1.872900 12 8 0 1.433644 -0.533981 0.010144 13 1 0 -0.040804 0.323605 0.271239 14 1 0 2.588734 0.791884 -0.052795 15 7 0 -0.939616 0.831567 0.376533 16 7 0 -3.249943 0.722204 0.402628 17 6 0 -2.059163 0.136179 0.331699 18 6 0 -1.948682 -1.352070 0.156000 19 1 0 -2.452189 -1.851320 0.992499 20 1 0 -0.890808 -1.610527 0.229403 21 6 0 -2.525960 -1.842624 -1.185480 22 1 0 -2.076529 -2.818530 -1.395905 23 1 0 -2.199856 -1.167774 -1.987232 24 6 0 -4.049062 -1.990894 -1.201245 25 1 0 -4.355133 -2.392994 -2.173711 26 1 0 -4.336455 -2.739560 -0.449912 27 6 0 -4.827869 -0.702177 -0.928598 28 1 0 -4.652583 0.032999 -1.724744 29 1 0 -5.899980 -0.929244 -0.936244 30 6 0 -4.497468 -0.055687 0.417915 31 1 0 -5.282490 0.645763 0.705468 32 1 0 -4.446021 -0.808735 1.211364 33 6 0 -3.383726 2.185859 0.441794 34 1 0 -4.267820 2.448578 -0.144430 35 1 0 -3.559834 2.494245 1.478760 36 6 0 -2.151568 2.866489 -0.133374 37 1 0 -2.210504 3.940899 0.055068 38 1 0 -2.114480 2.713336 -1.217344 39 6 0 -0.902207 2.282640 0.506537 40 1 0 0.005141 2.637429 0.014018 41 1 0 -0.841508 2.551766 1.567257 42 6 0 5.509786 1.769835 -0.993184 43 1 0 6.280233 1.389104 -1.671997 44 1 0 5.146642 2.726052 -1.384318 45 1 0 5.968669 1.947783 -0.012904 46 1 0 3.153419 -1.654498 -1.152901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680828 0.1506722 0.1319742 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.7707733703 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.7338188572 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01747 SCF Done: E(RwB97XD) = -959.373402172 A.U. after 11 cycles Convg = 0.8638D-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 6 0.000251235 0.000276543 0.000869216 2 8 0.000138167 -0.000227817 0.000038759 3 8 -0.000197106 -0.000206248 0.000021504 4 8 0.000039090 0.000026542 -0.000167141 5 6 0.000002525 0.000155971 -0.000099733 6 1 0.000006961 0.000046121 0.000023977 7 6 -0.000089588 -0.000071731 0.000052350 8 1 0.000062259 -0.000016142 0.000121922 9 1 0.000039456 0.000051470 -0.000013970 10 6 0.000030974 -0.000022458 -0.000052654 11 1 -0.000025056 0.000063433 -0.000086454 12 8 -0.000571450 0.000306085 -0.000167807 13 1 0.001216830 -0.001380455 -0.001280406 14 1 -0.000228038 0.000120144 0.000014041 15 7 -0.000890628 0.001102355 0.000849948 16 7 -0.000134075 -0.000080815 -0.000133028 17 6 0.000286758 -0.000000610 0.000096796 18 6 -0.000090317 -0.000037481 -0.000234754 19 1 0.000027993 -0.000009498 0.000063346 20 1 0.000013213 0.000018801 0.000105224 21 6 -0.000086521 -0.000032520 0.000047770 22 1 0.000048695 0.000016641 0.000018293 23 1 0.000004695 -0.000012898 -0.000041814 24 6 0.000055516 -0.000003170 -0.000022729 25 1 -0.000025358 0.000000249 -0.000008226 26 1 -0.000010983 0.000024891 0.000003920 27 6 -0.000011846 0.000070142 -0.000032896 28 1 0.000002982 -0.000006786 -0.000024908 29 1 -0.000004859 -0.000038839 0.000025339 30 6 0.000094851 -0.000059173 -0.000015127 31 1 -0.000018786 -0.000023150 0.000008068 32 1 -0.000013817 0.000029880 0.000016269 33 6 -0.000008121 0.000116434 0.000053863 34 1 -0.000018365 -0.000001232 -0.000020513 35 1 -0.000028098 -0.000044915 -0.000004211 36 6 0.000040781 -0.000004381 0.000043935 37 1 0.000024562 -0.000028946 -0.000000288 38 1 -0.000014198 0.000001809 -0.000055311 39 6 -0.000086679 -0.000041651 0.000000964 40 1 0.000039317 -0.000011859 -0.000036081 41 1 0.000055175 -0.000053422 0.000041063 42 6 -0.000007985 0.000122545 0.000017961 43 1 0.000029104 0.000105961 -0.000052111 44 1 -0.000058403 -0.000165639 -0.000082292 45 1 0.000112119 -0.000072257 0.000147714 46 1 -0.000002983 -0.000001925 -0.000049788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380455 RMS 0.000267326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000631612 RMS 0.000068606 Search for a local minimum. Step number 19 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -8.23D-06 DEPred=-1.20D-05 R= 6.84D-01 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 8.7223D-01 1.6631D-01 Trust test= 6.84D-01 RLast= 5.54D-02 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00078 0.00472 0.00506 0.00564 0.00607 Eigenvalues --- 0.00625 0.00727 0.00799 0.00902 0.00989 Eigenvalues --- 0.01225 0.01404 0.01566 0.01648 0.01722 Eigenvalues --- 0.01852 0.02382 0.02690 0.02998 0.03494 Eigenvalues --- 0.03612 0.03710 0.03855 0.04190 0.04483 Eigenvalues --- 0.04565 0.04669 0.04732 0.04764 0.04768 Eigenvalues --- 0.04985 0.05182 0.05238 0.05320 0.05646 Eigenvalues --- 0.05669 0.05722 0.05775 0.05886 0.05946 Eigenvalues --- 0.06115 0.06191 0.06472 0.07211 0.07310 Eigenvalues --- 0.07735 0.07860 0.08107 0.08515 0.08594 Eigenvalues --- 0.08724 0.08862 0.09089 0.09112 0.09315 Eigenvalues --- 0.09444 0.09646 0.09814 0.10307 0.10739 Eigenvalues --- 0.11865 0.12068 0.12475 0.12687 0.12742 Eigenvalues --- 0.13921 0.14248 0.15911 0.16029 0.16142 Eigenvalues --- 0.16408 0.17041 0.17422 0.18262 0.19579 Eigenvalues --- 0.19744 0.20377 0.20854 0.22150 0.22798 Eigenvalues --- 0.23507 0.24279 0.25159 0.26014 0.27429 Eigenvalues --- 0.27474 0.28803 0.29000 0.29067 0.29200 Eigenvalues --- 0.29500 0.29785 0.30365 0.31212 0.31632 Eigenvalues --- 0.33403 0.33799 0.33903 0.33924 0.33929 Eigenvalues --- 0.33937 0.33979 0.34047 0.34120 0.34130 Eigenvalues --- 0.34141 0.34146 0.34164 0.34208 0.34237 Eigenvalues --- 0.34243 0.34272 0.34331 0.34456 0.34507 Eigenvalues --- 0.34538 0.34570 0.34607 0.34638 0.34853 Eigenvalues --- 0.36541 0.37346 0.40999 0.42814 0.46989 Eigenvalues --- 0.51302 0.52663 0.55869 0.60255 0.77430 Eigenvalues --- 0.85484 1.053941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.87943342D-06. DIIS coeffs: 1.30286 -0.04891 -0.37268 0.12522 -0.00649 Iteration 1 RMS(Cart)= 0.00732070 RMS(Int)= 0.00030684 Iteration 2 RMS(Cart)= 0.00016832 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59315 0.00025 -0.00013 0.00028 0.00015 2.59330 R2 2.34075 0.00017 -0.00002 0.00027 0.00025 2.34100 R3 2.40367 -0.00063 0.00027 -0.00028 -0.00002 2.40365 R4 2.68894 -0.00015 0.00011 0.00008 0.00018 2.68913 R5 1.85320 -0.00028 0.00006 0.00000 0.00006 1.85326 R6 2.70984 -0.00009 0.00017 0.00027 0.00044 2.71027 R7 2.06535 -0.00005 0.00004 0.00000 0.00004 2.06540 R8 2.89330 -0.00005 0.00004 0.00009 0.00013 2.89342 R9 2.06754 -0.00004 0.00010 0.00001 0.00011 2.06764 R10 2.07544 -0.00013 0.00010 0.00005 0.00015 2.07559 R11 2.07526 -0.00006 0.00006 0.00007 0.00012 2.07539 R12 2.89725 -0.00012 0.00009 0.00015 0.00025 2.89749 R13 2.08411 -0.00011 0.00009 0.00008 0.00017 2.08429 R14 2.87539 -0.00006 0.00002 -0.00002 0.00001 2.87540 R15 3.26087 0.00014 0.00108 0.00575 0.00683 3.26771 R16 3.32512 -0.00003 0.00039 0.00137 0.00176 3.32688 R17 1.96111 -0.00011 -0.00007 -0.00086 -0.00093 1.96018 R18 2.49197 0.00014 -0.00006 0.00037 0.00031 2.49229 R19 2.75402 -0.00011 0.00007 -0.00006 0.00001 2.75403 R20 2.51157 -0.00012 0.00002 -0.00019 -0.00017 2.51140 R21 2.77839 0.00006 -0.00003 0.00004 0.00002 2.77841 R22 2.77842 0.00006 -0.00003 0.00011 0.00008 2.77850 R23 2.83960 0.00004 -0.00001 0.00004 0.00003 2.83963 R24 2.07225 -0.00004 0.00007 0.00005 0.00012 2.07237 R25 2.06256 -0.00003 0.00006 0.00007 0.00013 2.06269 R26 2.91132 0.00001 -0.00003 -0.00003 -0.00005 2.91127 R27 2.06893 -0.00003 0.00001 0.00003 0.00004 2.06897 R28 2.07403 -0.00004 0.00002 0.00001 0.00003 2.07406 R29 2.89200 0.00001 -0.00003 0.00004 0.00001 2.89202 R30 2.07100 -0.00001 0.00002 -0.00002 0.00000 2.07100 R31 2.07663 -0.00002 0.00001 0.00001 0.00002 2.07666 R32 2.89176 -0.00001 0.00001 0.00003 0.00004 2.89179 R33 2.07445 -0.00002 0.00001 -0.00001 0.00001 2.07445 R34 2.07099 0.00000 0.00001 0.00000 0.00000 2.07099 R35 2.89086 -0.00003 0.00007 0.00002 0.00009 2.89095 R36 2.06230 -0.00003 0.00000 -0.00001 0.00000 2.06229 R37 2.06948 -0.00003 0.00004 -0.00003 0.00001 2.06949 R38 2.06517 -0.00002 0.00002 0.00000 0.00001 2.06518 R39 2.07131 -0.00003 0.00002 0.00000 0.00002 2.07133 R40 2.87356 -0.00003 0.00005 -0.00001 0.00004 2.87360 R41 2.06434 -0.00003 0.00002 0.00001 0.00003 2.06437 R42 2.06994 -0.00005 0.00003 0.00000 0.00002 2.06996 R43 2.87292 0.00001 0.00000 0.00002 0.00002 2.87294 R44 2.06295 -0.00005 0.00001 -0.00001 0.00000 2.06295 R45 2.07116 -0.00007 0.00003 0.00000 0.00004 2.07120 R46 2.06952 -0.00010 0.00008 0.00009 0.00016 2.06968 R47 2.06941 -0.00020 0.00015 0.00013 0.00029 2.06970 R48 2.07284 -0.00019 0.00014 0.00009 0.00023 2.07307 A1 2.01051 -0.00007 0.00020 -0.00032 -0.00011 2.01040 A2 2.04730 0.00007 -0.00003 0.00035 0.00032 2.04763 A3 2.22535 0.00000 -0.00017 -0.00004 -0.00021 2.22514 A4 1.86970 -0.00001 -0.00031 -0.00001 -0.00031 1.86939 A5 2.10219 -0.00005 -0.00018 -0.00026 -0.00044 2.10175 A6 1.81222 -0.00002 0.00006 -0.00002 0.00005 1.81226 A7 1.99142 0.00015 0.00005 0.00006 0.00011 1.99153 A8 1.91306 -0.00009 -0.00028 -0.00003 -0.00031 1.91275 A9 1.90598 -0.00003 0.00014 0.00013 0.00027 1.90625 A10 1.89335 0.00001 0.00010 0.00006 0.00016 1.89351 A11 1.94143 -0.00002 -0.00005 -0.00019 -0.00024 1.94119 A12 1.90603 0.00004 0.00006 0.00002 0.00009 1.90611 A13 1.86361 0.00006 -0.00012 0.00031 0.00019 1.86380 A14 2.04040 -0.00012 0.00005 -0.00041 -0.00037 2.04003 A15 1.86264 -0.00001 -0.00003 0.00017 0.00013 1.86277 A16 1.91351 0.00001 -0.00001 -0.00007 -0.00008 1.91343 A17 1.86891 0.00003 0.00005 0.00004 0.00009 1.86899 A18 1.97088 -0.00003 -0.00016 -0.00005 -0.00020 1.97068 A19 1.89843 0.00002 0.00001 0.00016 0.00017 1.89860 A20 1.87047 -0.00005 -0.00001 0.00009 0.00008 1.87055 A21 1.88426 -0.00002 0.00003 -0.00022 -0.00018 1.88408 A22 1.94138 0.00009 0.00011 0.00017 0.00028 1.94165 A23 1.89704 0.00000 0.00002 -0.00016 -0.00014 1.89689 A24 2.00250 0.00023 -0.00274 0.00148 -0.00126 2.00124 A25 3.08985 -0.00039 -0.00162 -0.00230 -0.00393 3.08593 A26 2.06432 -0.00007 -0.00036 -0.00053 -0.00089 2.06343 A27 2.06483 0.00006 0.00029 0.00052 0.00081 2.06564 A28 2.15302 0.00000 0.00004 0.00006 0.00010 2.15311 A29 2.12644 0.00001 -0.00008 0.00008 0.00000 2.12643 A30 2.11986 -0.00003 0.00001 0.00005 0.00006 2.11992 A31 2.03668 0.00002 0.00009 -0.00012 -0.00003 2.03665 A32 2.12506 0.00001 0.00007 -0.00015 -0.00008 2.12498 A33 2.05311 -0.00005 -0.00003 -0.00009 -0.00012 2.05299 A34 2.10461 0.00004 -0.00003 0.00025 0.00022 2.10483 A35 1.90494 0.00003 -0.00023 -0.00003 -0.00026 1.90468 A36 1.87332 0.00003 0.00000 0.00007 0.00007 1.87339 A37 1.97102 -0.00005 0.00018 -0.00013 0.00005 1.97107 A38 1.86076 0.00004 -0.00023 -0.00001 -0.00025 1.86051 A39 1.92539 -0.00001 0.00004 -0.00002 0.00002 1.92541 A40 1.92446 -0.00003 0.00021 0.00014 0.00034 1.92480 A41 1.87273 0.00003 0.00001 0.00006 0.00008 1.87281 A42 1.90600 0.00000 0.00001 0.00001 0.00002 1.90602 A43 1.99626 0.00000 -0.00011 -0.00005 -0.00016 1.99610 A44 1.86055 0.00000 0.00000 -0.00002 -0.00002 1.86053 A45 1.89675 -0.00001 0.00015 -0.00006 0.00009 1.89684 A46 1.92598 0.00000 -0.00005 0.00005 0.00000 1.92598 A47 1.89931 -0.00002 0.00010 -0.00011 -0.00001 1.89931 A48 1.89573 0.00001 0.00002 0.00000 0.00002 1.89575 A49 2.00765 0.00000 -0.00004 0.00006 0.00002 2.00767 A50 1.85843 0.00001 -0.00004 0.00003 -0.00001 1.85842 A51 1.90176 0.00001 -0.00006 0.00001 -0.00005 1.90171 A52 1.89529 0.00000 0.00003 0.00000 0.00003 1.89532 A53 1.93213 -0.00001 0.00002 -0.00004 -0.00002 1.93210 A54 1.89880 -0.00003 0.00001 -0.00005 -0.00004 1.89876 A55 1.98538 0.00001 0.00013 0.00011 0.00024 1.98562 A56 1.86493 0.00000 0.00001 -0.00002 -0.00001 1.86492 A57 1.89743 -0.00001 -0.00001 -0.00004 -0.00005 1.89738 A58 1.88072 0.00003 -0.00017 0.00003 -0.00014 1.88058 A59 1.97981 -0.00004 0.00007 -0.00016 -0.00009 1.97971 A60 1.84733 0.00002 -0.00002 0.00002 -0.00001 1.84733 A61 1.90868 -0.00001 0.00006 0.00004 0.00010 1.90877 A62 1.92644 0.00000 -0.00011 -0.00009 -0.00020 1.92624 A63 1.93615 0.00004 -0.00001 0.00013 0.00012 1.93627 A64 1.85967 0.00000 0.00001 0.00008 0.00009 1.85976 A65 1.87406 -0.00001 -0.00002 0.00004 0.00002 1.87408 A66 1.89643 -0.00002 0.00002 -0.00021 -0.00019 1.89624 A67 1.94097 0.00002 -0.00002 0.00004 0.00002 1.94099 A68 1.88585 0.00001 0.00000 0.00011 0.00011 1.88596 A69 1.92306 -0.00001 -0.00007 -0.00003 -0.00010 1.92296 A70 1.94131 0.00000 0.00009 0.00005 0.00014 1.94146 A71 1.90844 -0.00002 0.00002 -0.00014 -0.00012 1.90832 A72 1.91682 0.00001 -0.00005 0.00019 0.00014 1.91696 A73 1.91218 0.00000 0.00015 -0.00006 0.00009 1.91228 A74 1.88604 0.00000 -0.00002 0.00002 0.00001 1.88605 A75 1.92777 0.00001 -0.00007 0.00003 -0.00004 1.92773 A76 1.91242 -0.00001 -0.00004 -0.00004 -0.00008 1.91234 A77 1.90048 0.00000 0.00000 -0.00028 -0.00028 1.90020 A78 1.88040 0.00000 0.00005 0.00010 0.00015 1.88056 A79 1.90948 -0.00001 -0.00006 0.00000 -0.00006 1.90942 A80 1.94801 0.00001 -0.00011 0.00000 -0.00011 1.94790 A81 1.93754 -0.00002 0.00012 -0.00004 0.00008 1.93762 A82 1.88683 0.00001 -0.00001 0.00023 0.00021 1.88704 A83 1.93400 0.00010 -0.00021 -0.00002 -0.00023 1.93377 A84 1.92500 -0.00001 0.00000 0.00016 0.00016 1.92516 A85 1.92708 -0.00005 0.00011 -0.00012 -0.00001 1.92708 A86 1.89175 -0.00004 0.00001 -0.00008 -0.00007 1.89168 A87 1.89234 -0.00002 0.00002 0.00007 0.00010 1.89243 A88 1.89259 0.00002 0.00007 -0.00001 0.00007 1.89266 D1 3.02227 0.00003 -0.00133 -0.00280 -0.00412 3.01815 D2 -0.12556 -0.00003 -0.00145 -0.00374 -0.00519 -0.13075 D3 -2.99113 0.00003 0.00915 0.00345 0.01260 -2.97853 D4 0.14335 -0.00004 0.00901 0.00237 0.01139 0.15473 D5 -1.09519 0.00006 -0.00129 0.00112 -0.00017 -1.09536 D6 0.99613 0.00002 -0.00134 0.00093 -0.00041 0.99572 D7 3.04413 0.00000 -0.00132 0.00088 -0.00045 3.04368 D8 -2.52315 0.00000 0.00089 0.00232 0.00321 -2.51994 D9 1.68715 -0.00002 0.00065 0.00214 0.00279 1.68994 D10 -0.50310 -0.00004 0.00091 0.00237 0.00328 -0.49983 D11 0.60018 0.00000 0.00099 -0.00078 0.00021 0.60039 D12 2.60801 0.00003 0.00092 -0.00041 0.00051 2.60852 D13 -1.58424 0.00004 0.00092 -0.00039 0.00053 -1.58371 D14 -1.41861 -0.00004 0.00079 -0.00088 -0.00009 -1.41870 D15 0.58922 0.00000 0.00072 -0.00051 0.00021 0.58942 D16 2.68015 0.00000 0.00072 -0.00049 0.00023 2.68038 D17 2.77539 -0.00002 0.00061 -0.00092 -0.00031 2.77507 D18 -1.49997 0.00002 0.00054 -0.00055 -0.00002 -1.49999 D19 0.59096 0.00002 0.00054 -0.00053 0.00001 0.59097 D20 1.16650 -0.00002 0.00035 0.00073 0.00109 1.16758 D21 -0.93296 0.00000 0.00041 0.00071 0.00112 -0.93183 D22 -3.01284 -0.00004 0.00031 0.00094 0.00125 -3.01159 D23 -1.01417 0.00001 0.00024 0.00109 0.00133 -1.01284 D24 -3.11362 0.00002 0.00030 0.00106 0.00136 -3.11225 D25 1.08969 -0.00001 0.00020 0.00129 0.00149 1.09117 D26 -3.02858 0.00000 0.00026 0.00090 0.00117 -3.02741 D27 1.15515 0.00001 0.00032 0.00088 0.00120 1.15636 D28 -0.92473 -0.00002 0.00022 0.00111 0.00133 -0.92340 D29 -3.06554 -0.00002 0.00070 -0.00158 -0.00088 -3.06642 D30 -0.97071 -0.00001 0.00057 -0.00159 -0.00102 -0.97173 D31 1.12072 -0.00002 0.00074 -0.00158 -0.00084 1.11988 D32 1.05559 0.00000 0.00083 -0.00169 -0.00086 1.05474 D33 -3.13276 0.00001 0.00070 -0.00170 -0.00100 -3.13376 D34 -1.04133 -0.00001 0.00087 -0.00169 -0.00082 -1.04215 D35 -1.01664 -0.00002 0.00072 -0.00143 -0.00071 -1.01735 D36 1.07819 -0.00001 0.00059 -0.00144 -0.00085 1.07734 D37 -3.11356 -0.00003 0.00075 -0.00143 -0.00067 -3.11423 D38 -2.52748 -0.00013 -0.01689 -0.02744 -0.04434 -2.57182 D39 1.23761 0.00000 0.01353 0.02748 0.04102 1.27863 D40 -1.85711 0.00001 0.01419 0.02633 0.04052 -1.81659 D41 -3.09157 -0.00002 0.00132 -0.00045 0.00087 -3.09070 D42 0.01948 -0.00001 0.00138 0.00006 0.00144 0.02092 D43 0.00061 -0.00002 0.00063 0.00078 0.00141 0.00202 D44 3.11166 0.00000 0.00069 0.00129 0.00198 3.11364 D45 2.57650 0.00001 -0.00073 0.00020 -0.00053 2.57596 D46 0.46097 -0.00001 -0.00064 0.00030 -0.00034 0.46064 D47 -1.58630 -0.00002 -0.00062 -0.00002 -0.00064 -1.58695 D48 -0.51567 0.00001 -0.00003 -0.00100 -0.00103 -0.51670 D49 -2.63120 -0.00001 0.00007 -0.00090 -0.00083 -2.63203 D50 1.60471 -0.00002 0.00008 -0.00122 -0.00114 1.60358 D51 -3.08933 0.00000 0.00000 0.00031 0.00031 -3.08902 D52 0.08369 -0.00001 -0.00007 -0.00021 -0.00028 0.08341 D53 0.07461 0.00002 -0.00084 -0.00002 -0.00086 0.07376 D54 -3.03555 0.00001 -0.00091 -0.00053 -0.00144 -3.03699 D55 -1.24486 0.00000 0.00017 0.00032 0.00049 -1.24437 D56 2.92360 0.00001 0.00028 0.00051 0.00080 2.92439 D57 0.92641 0.00001 0.00025 0.00040 0.00065 0.92706 D58 1.87539 -0.00002 0.00097 0.00063 0.00160 1.87699 D59 -0.23934 -0.00001 0.00108 0.00083 0.00191 -0.23743 D60 -2.23652 -0.00001 0.00105 0.00071 0.00176 -2.23476 D61 2.48805 0.00000 0.00032 -0.00033 -0.00001 2.48804 D62 -1.75942 0.00000 0.00032 -0.00029 0.00002 -1.75940 D63 0.38298 0.00000 0.00043 -0.00034 0.00009 0.38306 D64 -0.63229 0.00001 -0.00048 -0.00064 -0.00112 -0.63341 D65 1.40343 0.00001 -0.00048 -0.00061 -0.00109 1.40234 D66 -2.73736 0.00002 -0.00037 -0.00066 -0.00102 -2.73838 D67 2.14110 0.00003 0.00007 -0.00026 -0.00019 2.14091 D68 0.13089 -0.00005 0.00046 -0.00027 0.00019 0.13108 D69 -1.99378 0.00001 0.00008 -0.00040 -0.00032 -1.99409 D70 -1.03066 0.00005 0.00014 0.00023 0.00037 -1.03029 D71 -3.04087 -0.00003 0.00053 0.00023 0.00076 -3.04011 D72 1.11765 0.00002 0.00015 0.00010 0.00025 1.11790 D73 2.77102 0.00002 -0.00019 0.00026 0.00007 2.77109 D74 0.76084 0.00000 -0.00021 0.00025 0.00004 0.76088 D75 -1.40695 0.00002 -0.00007 0.00021 0.00014 -1.40681 D76 -1.37525 0.00001 -0.00033 0.00012 -0.00021 -1.37546 D77 2.89775 0.00000 -0.00034 0.00010 -0.00024 2.89751 D78 0.72996 0.00001 -0.00020 0.00006 -0.00014 0.72982 D79 0.67544 0.00004 -0.00046 0.00017 -0.00029 0.67515 D80 -1.33474 0.00002 -0.00048 0.00016 -0.00032 -1.33506 D81 2.78066 0.00004 -0.00034 0.00012 -0.00022 2.78044 D82 -3.08947 -0.00001 -0.00017 0.00000 -0.00017 -3.08965 D83 -1.07298 0.00000 -0.00015 -0.00002 -0.00018 -1.07316 D84 1.05478 0.00000 -0.00013 0.00002 -0.00011 1.05466 D85 -0.99764 0.00002 -0.00012 0.00000 -0.00012 -0.99775 D86 1.01886 0.00002 -0.00010 -0.00002 -0.00012 1.01874 D87 -3.13657 0.00002 -0.00008 0.00003 -0.00005 -3.13663 D88 1.03662 0.00000 -0.00006 -0.00003 -0.00008 1.03653 D89 3.05311 0.00001 -0.00004 -0.00004 -0.00009 3.05302 D90 -1.10232 0.00001 -0.00002 0.00000 -0.00002 -1.10234 D91 1.12442 -0.00001 0.00012 -0.00016 -0.00004 1.12438 D92 -3.11450 -0.00003 0.00015 -0.00023 -0.00008 -3.11458 D93 -1.01809 -0.00001 0.00003 -0.00016 -0.00013 -1.01822 D94 -1.01321 0.00001 0.00007 -0.00007 0.00000 -1.01321 D95 1.03106 -0.00001 0.00010 -0.00014 -0.00005 1.03102 D96 3.12747 0.00002 -0.00002 -0.00007 -0.00009 3.12738 D97 -3.03078 0.00000 0.00014 -0.00012 0.00002 -3.03075 D98 -0.98651 -0.00002 0.00017 -0.00019 -0.00002 -0.98653 D99 1.10990 0.00001 0.00005 -0.00011 -0.00007 1.10983 D100 1.39326 -0.00001 -0.00001 -0.00013 -0.00013 1.39312 D101 -2.82026 -0.00001 -0.00007 -0.00028 -0.00034 -2.82060 D102 -0.76306 0.00000 -0.00013 -0.00016 -0.00028 -0.76334 D103 -0.76818 -0.00001 -0.00011 -0.00012 -0.00024 -0.76841 D104 1.30149 -0.00001 -0.00017 -0.00027 -0.00044 1.30105 D105 -2.92449 0.00001 -0.00023 -0.00015 -0.00038 -2.92488 D106 -2.78335 -0.00002 -0.00003 -0.00010 -0.00013 -2.78348 D107 -0.71368 -0.00002 -0.00009 -0.00025 -0.00034 -0.71402 D108 1.34352 0.00000 -0.00015 -0.00013 -0.00027 1.34324 D109 -2.98424 -0.00001 0.00006 0.00006 0.00013 -2.98412 D110 1.23217 -0.00001 0.00010 0.00001 0.00011 1.23228 D111 -0.86920 -0.00001 0.00009 -0.00003 0.00006 -0.86914 D112 1.22299 -0.00001 0.00015 0.00001 0.00016 1.22315 D113 -0.84378 -0.00001 0.00019 -0.00004 0.00014 -0.84364 D114 -2.94515 -0.00001 0.00017 -0.00008 0.00009 -2.94506 D115 -0.86791 -0.00002 0.00014 -0.00014 0.00000 -0.86791 D116 -2.93468 -0.00002 0.00018 -0.00020 -0.00002 -2.93470 D117 1.24713 -0.00002 0.00016 -0.00023 -0.00006 1.24707 D118 0.91860 0.00000 -0.00029 0.00056 0.00026 0.91886 D119 2.99226 0.00001 -0.00029 0.00050 0.00021 2.99247 D120 -1.18460 0.00003 -0.00030 0.00076 0.00046 -1.18414 D121 3.02192 -0.00001 -0.00021 0.00036 0.00015 3.02207 D122 -1.18760 -0.00001 -0.00021 0.00030 0.00010 -1.18750 D123 0.91873 0.00001 -0.00022 0.00057 0.00035 0.91908 D124 -1.18546 -0.00001 -0.00030 0.00038 0.00008 -1.18537 D125 0.88821 0.00000 -0.00030 0.00033 0.00003 0.88824 D126 2.99453 0.00002 -0.00031 0.00059 0.00028 2.99482 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.035581 0.001800 NO RMS Displacement 0.007460 0.001200 NO Predicted change in Energy=-3.881905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804182 -1.110104 -1.295257 2 8 0 -3.420003 1.045074 0.494773 3 8 0 -3.027120 -1.730892 -1.343176 4 8 0 -1.211515 -1.028466 -2.380023 5 6 0 -3.741742 -2.021813 -0.134188 6 1 0 -4.232719 -2.975515 -0.343844 7 6 0 -4.801457 -0.979147 0.232177 8 1 0 -5.249146 -0.580079 -0.687988 9 1 0 -5.599319 -1.512023 0.766599 10 6 0 -4.352837 0.179125 1.131129 11 1 0 -3.881320 -0.251499 2.030434 12 8 0 -1.411415 -0.680636 -0.164255 13 1 0 0.007243 0.306476 -0.220264 14 1 0 -2.619879 0.513031 0.298527 15 7 0 0.872896 0.877676 -0.202091 16 7 0 3.182717 0.920011 -0.317211 17 6 0 2.027428 0.266484 -0.383470 18 6 0 2.000025 -1.215319 -0.631494 19 1 0 2.493126 -1.428876 -1.587469 20 1 0 0.954481 -1.506321 -0.748072 21 6 0 2.656807 -2.025966 0.502026 22 1 0 2.266707 -3.047104 0.440376 23 1 0 2.330545 -1.623538 1.469608 24 6 0 4.184816 -2.080164 0.436107 25 1 0 4.551303 -2.719000 1.247668 26 1 0 4.478335 -2.569851 -0.502869 27 6 0 4.884992 -0.721919 0.517689 28 1 0 4.705885 -0.250967 1.492978 29 1 0 5.966651 -0.876733 0.433481 30 6 0 4.466533 0.254569 -0.583095 31 1 0 5.202234 1.054675 -0.680827 32 1 0 4.420731 -0.247696 -1.555171 33 6 0 3.239945 2.341939 0.052502 34 1 0 4.132898 2.483890 0.666345 35 1 0 3.357171 2.936993 -0.860520 36 6 0 1.999486 2.759470 0.826635 37 1 0 1.995778 3.845385 0.945604 38 1 0 2.014988 2.308510 1.824754 39 6 0 0.756062 2.302566 0.080691 40 1 0 -0.146972 2.450751 0.675927 41 1 0 0.638047 2.852027 -0.860292 42 6 0 -5.536304 1.032682 1.562528 43 1 0 -6.259771 0.436554 2.128876 44 1 0 -5.197796 1.858997 2.196685 45 1 0 -6.044258 1.453514 0.685978 46 1 0 -3.031794 -2.169742 0.685113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.234173 0.000000 3 O 1.372317 3.352373 0.000000 4 O 1.238804 4.176295 2.205646 0.000000 5 C 2.435864 3.147205 1.434215 3.525984 0.000000 6 H 3.206671 4.186756 2.000305 4.130944 1.092961 7 C 3.366581 2.464720 2.489002 4.440012 1.531134 8 H 3.538006 2.717685 2.586705 4.400738 2.158138 9 H 4.337724 3.370764 3.333955 5.421058 2.126474 10 C 3.747680 1.423024 3.395273 4.863576 2.611243 11 H 4.013967 2.062079 3.781470 5.213796 2.799836 12 O 1.271956 2.728885 2.259070 2.251793 2.688881 13 H 2.538418 3.578103 3.823501 2.816380 4.413980 14 H 2.416625 0.980704 2.810023 3.396223 2.805575 15 N 3.508993 4.352312 4.828751 3.566727 5.450370 16 N 5.472394 6.653635 6.829493 5.230777 7.525686 17 C 4.172240 5.572433 5.518968 4.019188 6.211422 18 C 3.863113 5.979511 5.103381 3.661455 5.819419 19 H 4.319011 6.739529 5.533897 3.809572 6.429400 20 H 2.840180 5.214440 4.032088 2.753751 4.764147 21 C 4.895860 6.808741 5.983216 4.925964 6.430102 22 H 4.830790 7.006251 5.739171 4.911983 6.122320 23 H 5.000405 6.414093 6.052095 5.264974 6.293127 24 C 6.309258 8.222154 7.436388 6.177139 7.947261 25 H 7.031870 8.847419 8.069779 7.016275 8.436242 26 H 6.498366 8.743381 7.598805 6.186596 8.246571 27 C 6.941362 8.490920 8.190383 6.757078 8.748440 28 H 7.133957 8.288920 8.368592 7.114792 8.783278 29 H 7.964222 9.581564 9.207281 7.711348 9.792157 30 C 6.456885 7.999009 7.789391 6.092237 8.529900 31 H 7.358917 8.702017 8.713230 6.954346 9.474085 32 H 6.289741 8.206743 7.597059 5.745623 8.473054 33 C 6.259095 6.799438 7.603419 6.090345 8.235358 34 H 7.212045 7.690640 8.548007 7.083767 9.107807 35 H 6.573245 7.165630 7.923464 6.237519 8.689757 36 C 5.826141 5.693869 7.080834 5.911145 7.532963 37 H 6.634608 6.113564 7.846202 6.715724 8.277021 38 H 6.000621 5.736222 7.195513 6.263057 7.465192 39 C 4.482677 4.380898 5.710399 4.585003 6.243129 40 H 4.394496 3.566718 5.464263 4.751529 5.795039 41 H 4.674629 4.644249 5.888105 4.559461 6.592730 42 C 5.165966 2.370440 4.730376 6.204501 3.928006 43 H 5.828303 3.332398 5.215650 6.925413 4.183957 44 H 5.703143 2.592205 5.489058 6.721171 4.755391 45 H 5.336260 2.662724 4.833325 6.238268 4.248782 46 H 2.559634 3.243759 2.075227 3.743124 1.094149 6 7 8 9 10 6 H 0.000000 7 C 2.154239 0.000000 8 H 2.624819 1.098355 0.000000 9 H 2.289647 1.098247 1.762658 0.000000 10 C 3.484499 1.533288 2.165398 2.132271 0.000000 11 H 3.630557 2.147057 3.060839 2.477442 1.102957 12 O 3.641220 3.426172 3.874608 4.369923 3.327037 13 H 5.363210 4.998113 5.351110 5.976150 4.566485 14 H 3.896646 2.643915 3.013495 3.632767 1.951375 15 N 6.398007 5.986207 6.311938 6.966964 5.438174 16 N 8.376427 8.225306 8.572284 9.176796 7.709162 17 C 7.049934 6.968808 7.331980 7.915365 6.558157 18 C 6.482912 6.860165 7.277170 7.732576 6.738707 19 H 7.012539 7.531555 7.840428 8.428298 7.539474 20 H 5.406384 5.862562 6.272681 6.726556 5.877053 21 C 7.005905 7.536203 8.124704 8.276336 7.375182 22 H 6.546959 7.367411 7.990461 8.021051 7.396220 23 H 6.942110 7.267181 7.949575 7.961745 6.930494 24 C 8.500876 9.055768 9.618394 9.806187 8.858836 25 H 8.930720 9.567259 10.216191 10.233442 9.364637 26 H 8.721945 9.443791 9.930627 10.212231 9.392360 27 C 9.431522 9.694070 10.206593 10.516986 9.301918 28 H 9.523431 9.618182 10.196449 10.407455 9.076143 29 H 10.442044 10.770477 11.275629 11.588193 10.396797 30 C 9.282655 9.385221 9.752029 10.308438 8.984740 31 H 10.265200 10.249090 10.578461 11.196273 9.764690 32 H 9.153716 9.422229 9.714372 10.362941 9.185526 33 C 9.180039 8.702071 9.008395 9.669309 7.968158 34 H 10.040375 9.591863 9.962172 10.521094 8.805434 35 H 9.634892 9.115556 9.298831 10.132125 8.427142 36 C 8.549881 7.783538 8.123382 8.717287 6.863155 37 H 9.326389 8.365853 8.645362 9.296201 7.333539 38 H 8.465081 7.733623 8.211301 8.584511 6.750155 39 C 7.275047 6.455897 6.705448 7.443952 5.631454 40 H 6.868597 5.798737 6.089202 6.740911 4.801749 41 H 7.612577 6.742373 6.816751 7.784371 6.001591 42 C 4.625930 2.521366 2.783573 2.667020 1.521597 43 H 4.676056 2.779992 3.160638 2.467580 2.167525 44 H 5.546005 3.474398 3.777972 3.683768 2.161327 45 H 4.894743 2.769175 2.579823 2.999814 2.164054 46 H 1.774893 2.180453 3.054355 2.651682 2.731531 11 12 13 14 15 11 H 0.000000 12 O 3.331854 0.000000 13 H 4.527461 1.729196 0.000000 14 H 2.274917 1.760509 2.685810 0.000000 15 N 5.372316 2.765474 1.037283 3.547261 0.000000 16 N 7.535548 4.867393 3.235654 5.849348 2.313075 17 C 6.403791 3.573616 2.027161 4.703547 1.318862 18 C 6.527253 3.484555 2.540895 5.019526 2.415664 19 H 7.423544 4.222659 3.325704 5.785395 3.140796 20 H 5.716612 2.572948 2.112362 4.236649 2.447079 21 C 6.944917 4.336390 3.603079 5.859294 3.479836 22 H 6.938439 4.415239 4.097331 6.047595 4.214187 23 H 6.386257 4.190565 3.460975 5.517522 3.342961 24 C 8.423090 5.799735 4.855820 7.283369 4.486082 25 H 8.821021 6.457745 5.653036 7.922925 5.344957 26 H 9.037490 6.194591 5.323888 7.780169 4.997510 27 C 8.908307 6.333364 5.039306 7.608956 4.378778 28 H 8.604008 6.352354 5.032214 7.461717 4.340380 29 H 9.996185 7.404836 6.110802 8.699318 5.424780 30 C 8.762037 5.966599 4.474327 7.145718 3.667104 31 H 9.569116 6.857004 5.268762 7.901769 4.359321 32 H 9.043265 6.011324 4.644132 7.320184 3.960356 33 C 7.832659 5.551405 3.829866 6.143530 2.794960 34 H 8.577341 6.437665 4.748498 7.044116 3.736537 35 H 8.421392 6.025897 4.307152 6.553175 3.293316 36 C 6.715575 4.944738 3.328995 5.163711 2.422525 37 H 7.245798 5.772834 4.223434 5.729535 3.374220 38 H 6.431361 4.963002 3.495895 5.199529 2.731256 39 C 5.641813 3.695599 2.153063 3.827122 1.457369 40 H 4.804394 3.479986 2.329132 3.164247 2.070171 41 H 6.197810 4.143002 2.699515 4.174667 2.094383 42 C 2.146399 4.788731 5.868274 3.220757 6.649493 43 H 2.477930 5.478423 6.694091 4.074905 7.516844 44 H 2.492978 5.134243 5.945116 3.472793 6.600789 45 H 3.064789 5.171143 6.225563 3.572254 6.997662 46 H 2.492236 2.358917 4.023320 2.741604 5.031947 16 17 18 19 20 16 N 0.000000 17 C 1.328977 0.000000 18 C 2.461131 1.502667 0.000000 19 H 2.757963 2.130900 1.096651 0.000000 20 H 3.322312 2.104041 1.091529 1.754427 0.000000 21 C 3.102662 2.536839 1.540578 2.179288 2.175015 22 H 4.141378 3.422842 2.139033 2.604244 2.346990 23 H 3.223129 2.664199 2.165760 3.067580 2.612545 24 C 3.251575 3.291321 2.580900 2.716772 3.488071 25 H 4.190976 4.235998 3.507325 3.733432 4.288438 26 H 3.727229 3.750467 2.827247 2.533621 3.689007 27 C 2.508133 3.155107 3.144376 3.263817 4.203136 28 H 2.639700 3.311034 3.572819 3.971514 4.546565 29 H 3.397369 4.182324 4.121035 4.056412 5.187899 30 C 1.470269 2.447290 2.871684 2.781562 3.932233 31 H 2.056405 3.284671 3.925487 3.785405 4.960507 32 H 2.104463 2.713884 2.765735 2.260949 3.774975 33 C 1.470321 2.442904 3.828751 4.179269 4.546797 34 H 2.077485 3.232955 4.462922 4.803984 5.293835 35 H 2.096148 3.021160 4.374470 4.509527 5.052583 36 C 2.468204 2.771301 4.233803 4.859405 4.665695 37 H 3.400197 3.817848 5.300752 5.872107 5.709079 38 H 2.807051 3.007703 4.295434 5.083300 4.721975 39 C 2.821070 2.444881 3.798705 4.441150 3.903055 40 H 3.796882 3.259041 4.445111 5.210046 4.347342 41 H 3.240828 2.973679 4.295420 4.721889 4.371260 42 C 8.920058 7.847547 8.164772 8.969587 7.342731 43 H 9.766148 8.661320 8.864117 9.690421 8.006062 44 H 8.799679 7.835633 8.322178 9.180426 7.605753 45 H 9.296670 8.228296 8.577231 9.293205 7.733011 46 H 7.012230 5.716011 5.288060 6.019822 4.287719 21 22 23 24 25 21 C 0.000000 22 H 1.094852 0.000000 23 H 1.097547 1.757821 0.000000 24 C 1.530391 2.148053 2.171394 0.000000 25 H 2.150673 2.445148 2.486174 1.095927 0.000000 26 H 2.150254 2.451281 3.065808 1.098919 1.758394 27 C 2.581781 3.502553 2.871283 1.530272 2.152337 28 H 2.886404 3.856934 2.743490 2.175879 2.485008 29 H 3.504355 4.289538 3.853900 2.150160 2.461719 30 C 3.106998 4.097288 3.507609 2.563029 3.492993 31 H 4.167576 5.167108 4.477029 3.479927 4.287590 32 H 3.241255 4.056934 3.925698 2.716392 3.739024 33 C 4.429528 5.489938 4.308155 4.538164 5.362946 34 H 4.748120 5.841714 4.556826 4.570152 5.251958 35 H 5.194035 6.220197 5.223207 5.247676 6.153102 36 C 4.841265 5.825539 4.442271 5.324494 6.058274 37 H 5.925072 6.916289 5.504159 6.337476 7.050752 38 H 4.577032 5.537370 3.960645 5.088905 5.660547 39 C 4.746213 5.570493 4.452232 5.575930 6.401704 40 H 5.285112 6.008971 4.834029 6.273044 7.009066 41 H 5.452166 6.256518 5.321997 6.211822 7.126950 42 C 8.809486 8.876422 8.303700 10.269314 10.767268 43 H 9.392338 9.364173 8.858450 10.876063 11.296609 44 H 8.925222 9.103475 8.326620 10.327150 10.812198 45 H 9.372787 9.454524 8.956541 10.825122 11.401372 46 H 5.693362 5.376223 5.446875 7.221460 7.623746 26 27 28 29 30 26 H 0.000000 27 C 2.149828 0.000000 28 H 3.067964 1.097754 0.000000 29 H 2.441000 1.095921 1.761717 0.000000 30 C 2.825584 1.529824 2.150101 2.136265 0.000000 31 H 3.700390 2.166418 2.583890 2.357191 1.091319 32 H 2.550110 2.176505 3.061459 2.596207 1.095125 33 C 5.095854 3.508533 3.308642 4.235555 2.503121 34 H 5.198719 3.296202 2.913945 3.835448 2.577263 35 H 5.631186 4.197777 4.185817 4.798784 2.915998 36 C 6.026105 4.532291 4.102602 5.395826 3.787901 37 H 7.029681 5.421340 4.942105 6.191001 4.619038 38 H 5.940060 4.373653 3.728529 5.262799 4.003309 39 C 6.159246 5.136783 4.910823 6.114134 4.289813 40 H 6.927443 5.950759 5.614007 6.964719 5.262392 41 H 6.653745 5.719131 5.631497 6.631102 4.634752 42 C 10.841453 10.619497 10.322549 11.714887 10.259917 43 H 11.457377 11.320059 11.005575 12.413077 11.065329 44 H 10.978607 10.542427 10.150372 11.629186 10.183350 45 H 11.328097 11.144924 10.914306 12.237472 10.654798 46 H 7.614028 8.049827 8.012866 9.094350 7.981888 31 32 33 34 35 31 H 0.000000 32 H 1.752539 0.000000 33 C 2.458740 3.268804 0.000000 34 H 2.236293 3.532639 1.092849 0.000000 35 H 2.641907 3.428694 1.096102 1.771544 0.000000 36 C 3.928914 4.536351 1.520642 2.157101 2.172858 37 H 4.551341 5.374717 2.146143 2.549302 2.437345 38 H 4.243652 4.872954 2.154649 2.420375 3.067106 39 C 4.680341 4.754964 2.484355 3.432039 2.837982 40 H 5.692435 5.755286 3.445533 4.280009 3.856957 41 H 4.908613 4.939619 2.804149 3.831465 2.720451 42 C 10.970384 10.511991 9.000937 9.818483 9.412303 43 H 11.817533 11.318725 9.908906 10.692902 10.376621 44 H 10.820704 10.537108 8.719301 9.475984 9.148553 45 H 11.336261 10.836644 9.348101 10.229201 9.642573 46 H 8.947730 8.015813 7.751784 8.543386 8.323856 36 37 38 39 40 36 C 0.000000 37 H 1.092418 0.000000 38 H 1.095375 1.770666 0.000000 39 C 1.520295 2.159921 2.150973 0.000000 40 H 2.173775 2.570818 2.452367 1.091665 0.000000 41 H 2.169747 2.468087 3.066080 1.096031 1.771227 42 C 7.766045 8.063755 7.662800 6.588043 5.642861 43 H 8.677966 9.009681 8.489308 7.543141 6.598058 44 H 7.381649 7.566931 7.236342 6.334241 5.307891 45 H 8.150283 8.392295 8.184086 6.879797 5.981017 46 H 7.044922 7.843856 6.842772 5.891919 5.447130 41 42 43 44 45 41 H 0.000000 42 C 6.877695 0.000000 43 H 7.896172 1.095228 0.000000 44 H 6.662453 1.095236 1.776439 0.000000 45 H 6.999999 1.097022 1.778372 1.778525 0.000000 46 H 6.408913 4.159080 4.392843 4.817380 4.711998 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.819192 -1.256856 0.987125 2 8 0 3.355835 1.391044 -0.055579 3 8 0 3.074430 -1.806362 0.911794 4 8 0 1.192809 -1.513316 2.024674 5 6 0 3.838170 -1.709496 -0.298284 6 1 0 4.377880 -2.658833 -0.343408 7 6 0 4.845091 -0.556108 -0.311624 8 1 0 5.242969 -0.411932 0.701929 9 1 0 5.687225 -0.877461 -0.939071 10 6 0 4.354913 0.785825 -0.868321 11 1 0 3.934516 0.604380 -1.871744 12 8 0 1.433694 -0.545034 0.006017 13 1 0 -0.041102 0.316712 0.275257 14 1 0 2.582933 0.787402 -0.051038 15 7 0 -0.937738 0.827495 0.380619 16 7 0 -3.248406 0.724472 0.403272 17 6 0 -2.059279 0.135169 0.333432 18 6 0 -1.952460 -1.353285 0.157073 19 1 0 -2.458693 -1.851441 0.992664 20 1 0 -0.895381 -1.614722 0.232377 21 6 0 -2.529062 -1.841647 -1.185466 22 1 0 -2.081969 -2.818673 -1.395772 23 1 0 -2.200006 -1.167275 -1.986437 24 6 0 -4.052556 -1.985672 -1.203341 25 1 0 -4.358447 -2.386327 -2.176460 26 1 0 -4.343054 -2.734001 -0.452849 27 6 0 -4.828174 -0.694939 -0.931021 28 1 0 -4.649746 0.040185 -1.726520 29 1 0 -5.900893 -0.919063 -0.940314 30 6 0 -4.498152 -0.049903 0.416338 31 1 0 -5.281677 0.653737 0.702617 32 1 0 -4.450227 -0.803305 1.209677 33 6 0 -3.378111 2.188470 0.444869 34 1 0 -4.260387 2.454787 -0.142483 35 1 0 -3.555194 2.495273 1.482151 36 6 0 -2.143033 2.866680 -0.126939 37 1 0 -2.199321 3.940890 0.063542 38 1 0 -2.104431 2.715573 -1.211155 39 6 0 -0.896336 2.278165 0.513914 40 1 0 0.012743 2.631583 0.023603 41 1 0 -0.836790 2.544706 1.575373 42 6 0 5.498160 1.782329 -0.991699 43 1 0 6.270631 1.405805 -1.670700 44 1 0 5.129844 2.736760 -1.382780 45 1 0 5.956122 1.962567 -0.011270 46 1 0 3.161134 -1.654130 -1.156025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673834 0.1508037 0.1320002 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.7303445389 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.6933880986 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01747 SCF Done: E(RwB97XD) = -959.373408811 A.U. after 10 cycles Convg = 0.4902D-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 6 0.000301153 0.000463829 0.000780342 2 8 0.000146331 -0.000313033 0.000055490 3 8 -0.000206289 -0.000298124 0.000171928 4 8 0.000000738 0.000002924 -0.000080943 5 6 0.000041889 0.000193830 -0.000129827 6 1 0.000001108 0.000064561 0.000028294 7 6 -0.000067340 -0.000011083 0.000024110 8 1 0.000070993 -0.000043925 0.000168969 9 1 0.000073114 0.000053146 -0.000043883 10 6 0.000054501 -0.000042834 -0.000057137 11 1 -0.000027601 0.000102874 -0.000137212 12 8 -0.000545677 0.000337987 -0.000252682 13 1 0.000978578 -0.001459244 -0.001169819 14 1 -0.000240417 0.000119899 0.000035036 15 7 -0.000686507 0.001044102 0.000716148 16 7 -0.000119257 -0.000066885 -0.000156147 17 6 0.000187619 0.000062902 0.000081725 18 6 -0.000091074 -0.000025677 -0.000252500 19 1 0.000016619 -0.000006695 0.000095928 20 1 0.000034296 0.000027592 0.000129355 21 6 -0.000090569 -0.000042603 0.000048088 22 1 0.000054317 0.000029940 0.000016139 23 1 0.000008611 -0.000014954 -0.000051894 24 6 0.000058084 -0.000002559 -0.000032729 25 1 -0.000022754 0.000000528 -0.000008347 26 1 -0.000015423 0.000030473 0.000009402 27 6 -0.000007197 0.000073266 -0.000040645 28 1 0.000002133 -0.000010601 -0.000030447 29 1 -0.000008409 -0.000044319 0.000030837 30 6 0.000110571 -0.000077424 0.000025408 31 1 -0.000024649 -0.000030329 -0.000002780 32 1 -0.000020249 0.000028897 0.000022514 33 6 -0.000016261 0.000097063 0.000079339 34 1 -0.000016543 -0.000006202 -0.000032488 35 1 -0.000033762 -0.000040264 0.000012534 36 6 0.000041378 0.000034155 0.000032714 37 1 0.000020826 -0.000038562 0.000005327 38 1 -0.000003202 0.000003397 -0.000070052 39 6 -0.000087102 -0.000066324 0.000026695 40 1 0.000048902 -0.000016009 -0.000048120 41 1 0.000049711 -0.000058753 0.000062726 42 6 -0.000049792 0.000157606 0.000029341 43 1 0.000060576 0.000144896 -0.000087339 44 1 -0.000080413 -0.000239371 -0.000148842 45 1 0.000141422 -0.000107749 0.000218745 46 1 -0.000042982 -0.000010342 -0.000073300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459244 RMS 0.000255017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000725579 RMS 0.000077903 Search for a local minimum. Step number 20 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.64D-06 DEPred=-3.88D-06 R= 1.71D+00 SS= 1.41D+00 RLast= 7.60D-02 DXNew= 8.7223D-01 2.2805D-01 Trust test= 1.71D+00 RLast= 7.60D-02 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00053 0.00462 0.00509 0.00565 0.00609 Eigenvalues --- 0.00622 0.00745 0.00795 0.00900 0.01013 Eigenvalues --- 0.01220 0.01389 0.01626 0.01654 0.01729 Eigenvalues --- 0.01863 0.02326 0.02688 0.03000 0.03494 Eigenvalues --- 0.03627 0.03707 0.03855 0.04340 0.04503 Eigenvalues --- 0.04588 0.04670 0.04732 0.04766 0.04769 Eigenvalues --- 0.04986 0.05233 0.05245 0.05336 0.05668 Eigenvalues --- 0.05677 0.05722 0.05765 0.05904 0.05960 Eigenvalues --- 0.06113 0.06284 0.06499 0.07213 0.07300 Eigenvalues --- 0.07742 0.07861 0.08095 0.08491 0.08545 Eigenvalues --- 0.08618 0.08730 0.09066 0.09094 0.09317 Eigenvalues --- 0.09502 0.09675 0.09782 0.09911 0.10730 Eigenvalues --- 0.11869 0.12067 0.12473 0.12671 0.12701 Eigenvalues --- 0.13898 0.14248 0.15883 0.16028 0.16120 Eigenvalues --- 0.16408 0.16920 0.17226 0.18109 0.19591 Eigenvalues --- 0.19619 0.20396 0.20930 0.22125 0.22627 Eigenvalues --- 0.23508 0.24088 0.25207 0.26070 0.27419 Eigenvalues --- 0.27535 0.28802 0.29004 0.29066 0.29201 Eigenvalues --- 0.29511 0.29831 0.30360 0.31302 0.31649 Eigenvalues --- 0.33405 0.33799 0.33907 0.33926 0.33934 Eigenvalues --- 0.33940 0.33980 0.34049 0.34120 0.34131 Eigenvalues --- 0.34143 0.34145 0.34171 0.34209 0.34237 Eigenvalues --- 0.34246 0.34271 0.34339 0.34460 0.34507 Eigenvalues --- 0.34538 0.34578 0.34609 0.34639 0.34854 Eigenvalues --- 0.36494 0.37082 0.41088 0.43123 0.47019 Eigenvalues --- 0.51277 0.51700 0.55396 0.59696 0.77550 Eigenvalues --- 0.82302 1.108831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.36040688D-06. DIIS coeffs: 2.64152 -1.89295 0.10958 -0.67615 0.81800 Iteration 1 RMS(Cart)= 0.01079163 RMS(Int)= 0.00076728 Iteration 2 RMS(Cart)= 0.00047343 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59330 0.00025 0.00077 0.00018 0.00095 2.59425 R2 2.34100 0.00007 0.00055 0.00016 0.00071 2.34171 R3 2.40365 -0.00073 -0.00083 -0.00054 -0.00137 2.40228 R4 2.68913 -0.00023 0.00022 -0.00034 -0.00012 2.68900 R5 1.85326 -0.00032 -0.00012 -0.00007 -0.00019 1.85308 R6 2.71027 -0.00019 0.00031 -0.00024 0.00007 2.71034 R7 2.06540 -0.00006 0.00005 -0.00004 0.00001 2.06541 R8 2.89342 -0.00013 0.00026 -0.00004 0.00022 2.89364 R9 2.06764 -0.00008 0.00011 -0.00005 0.00006 2.06770 R10 2.07559 -0.00018 0.00011 -0.00007 0.00004 2.07563 R11 2.07539 -0.00010 0.00000 -0.00010 -0.00010 2.07529 R12 2.89749 -0.00020 0.00032 -0.00009 0.00024 2.89773 R13 2.08429 -0.00017 0.00014 -0.00003 0.00012 2.08440 R14 2.87540 -0.00008 -0.00001 -0.00008 -0.00009 2.87531 R15 3.26771 0.00000 0.00936 0.00096 0.01032 3.27803 R16 3.32688 -0.00006 0.00203 -0.00062 0.00141 3.32829 R17 1.96018 0.00001 -0.00162 -0.00018 -0.00181 1.95837 R18 2.49229 0.00004 0.00074 0.00002 0.00076 2.49305 R19 2.75403 -0.00012 -0.00020 -0.00001 -0.00021 2.75382 R20 2.51140 -0.00011 -0.00045 -0.00022 -0.00067 2.51073 R21 2.77841 0.00007 0.00010 0.00006 0.00016 2.77857 R22 2.77850 0.00005 0.00037 0.00011 0.00048 2.77898 R23 2.83963 0.00001 0.00033 -0.00022 0.00010 2.83973 R24 2.07237 -0.00008 0.00006 -0.00004 0.00002 2.07239 R25 2.06269 -0.00006 0.00017 0.00005 0.00022 2.06291 R26 2.91127 0.00000 0.00003 0.00006 0.00008 2.91135 R27 2.06897 -0.00005 0.00002 0.00000 0.00002 2.06899 R28 2.07406 -0.00005 -0.00001 -0.00003 -0.00004 2.07403 R29 2.89202 0.00001 0.00011 0.00002 0.00013 2.89215 R30 2.07100 -0.00001 -0.00003 -0.00002 -0.00006 2.07095 R31 2.07666 -0.00003 0.00002 -0.00002 0.00000 2.07665 R32 2.89179 -0.00002 0.00006 -0.00001 0.00005 2.89184 R33 2.07445 -0.00003 -0.00002 0.00000 -0.00002 2.07443 R34 2.07099 -0.00001 0.00000 -0.00001 -0.00001 2.07098 R35 2.89095 -0.00004 -0.00004 -0.00002 -0.00006 2.89089 R36 2.06229 -0.00004 -0.00003 -0.00004 -0.00007 2.06223 R37 2.06949 -0.00004 -0.00004 -0.00002 -0.00006 2.06943 R38 2.06518 -0.00003 -0.00002 -0.00003 -0.00005 2.06513 R39 2.07133 -0.00004 -0.00001 -0.00002 -0.00003 2.07131 R40 2.87360 -0.00004 -0.00003 -0.00002 -0.00005 2.87355 R41 2.06437 -0.00004 0.00000 -0.00001 -0.00001 2.06437 R42 2.06996 -0.00006 -0.00002 -0.00004 -0.00006 2.06990 R43 2.87294 0.00001 0.00009 0.00010 0.00019 2.87313 R44 2.06295 -0.00007 -0.00008 -0.00003 -0.00011 2.06283 R45 2.07120 -0.00009 0.00000 -0.00003 -0.00003 2.07117 R46 2.06968 -0.00017 0.00016 -0.00013 0.00003 2.06971 R47 2.06970 -0.00030 0.00019 -0.00015 0.00004 2.06974 R48 2.07307 -0.00028 0.00008 -0.00008 0.00000 2.07307 A1 2.01040 -0.00006 -0.00042 -0.00003 -0.00045 2.00995 A2 2.04763 0.00005 0.00056 -0.00030 0.00026 2.04788 A3 2.22514 0.00001 -0.00015 0.00033 0.00018 2.22532 A4 1.86939 -0.00003 0.00120 -0.00015 0.00105 1.87044 A5 2.10175 0.00005 -0.00096 -0.00016 -0.00111 2.10064 A6 1.81226 -0.00001 0.00035 0.00007 0.00041 1.81268 A7 1.99153 0.00008 0.00019 -0.00008 0.00012 1.99165 A8 1.91275 -0.00005 -0.00077 0.00023 -0.00054 1.91222 A9 1.90625 -0.00003 0.00019 0.00017 0.00035 1.90660 A10 1.89351 0.00000 0.00013 -0.00028 -0.00015 1.89336 A11 1.94119 0.00000 -0.00005 -0.00011 -0.00017 1.94102 A12 1.90611 0.00004 0.00000 0.00000 -0.00001 1.90611 A13 1.86380 0.00005 0.00055 0.00008 0.00062 1.86442 A14 2.04003 -0.00012 -0.00062 -0.00008 -0.00070 2.03933 A15 1.86277 -0.00002 0.00040 -0.00002 0.00037 1.86315 A16 1.91343 0.00002 -0.00022 -0.00003 -0.00025 1.91318 A17 1.86899 0.00004 0.00002 0.00007 0.00008 1.86908 A18 1.97068 -0.00004 0.00004 -0.00012 -0.00008 1.97060 A19 1.89860 -0.00001 0.00043 -0.00022 0.00021 1.89881 A20 1.87055 -0.00001 -0.00041 -0.00018 -0.00059 1.86996 A21 1.88408 0.00000 -0.00043 0.00041 -0.00002 1.88406 A22 1.94165 0.00005 0.00047 -0.00005 0.00042 1.94207 A23 1.89689 0.00001 -0.00010 0.00017 0.00007 1.89696 A24 2.00124 0.00016 0.00635 -0.00109 0.00526 2.00651 A25 3.08593 -0.00043 -0.00449 -0.00260 -0.00709 3.07883 A26 2.06343 -0.00005 -0.00169 -0.00018 -0.00187 2.06156 A27 2.06564 0.00005 0.00172 0.00004 0.00176 2.06740 A28 2.15311 0.00000 0.00009 0.00010 0.00019 2.15330 A29 2.12643 0.00000 0.00010 -0.00011 -0.00001 2.12642 A30 2.11992 -0.00005 -0.00004 0.00004 0.00000 2.11992 A31 2.03665 0.00004 -0.00007 0.00006 -0.00001 2.03665 A32 2.12498 0.00004 -0.00021 0.00000 -0.00021 2.12477 A33 2.05299 -0.00007 -0.00029 -0.00031 -0.00060 2.05239 A34 2.10483 0.00003 0.00052 0.00029 0.00081 2.10564 A35 1.90468 0.00003 -0.00006 -0.00008 -0.00014 1.90454 A36 1.87339 0.00002 0.00002 -0.00008 -0.00006 1.87333 A37 1.97107 -0.00003 -0.00022 0.00001 -0.00021 1.97086 A38 1.86051 0.00005 0.00054 0.00009 0.00063 1.86114 A39 1.92541 -0.00002 -0.00005 -0.00001 -0.00006 1.92535 A40 1.92480 -0.00004 -0.00018 0.00007 -0.00011 1.92469 A41 1.87281 0.00002 0.00022 -0.00003 0.00019 1.87300 A42 1.90602 0.00000 -0.00005 -0.00005 -0.00010 1.90592 A43 1.99610 0.00000 -0.00007 0.00015 0.00008 1.99618 A44 1.86053 0.00000 0.00002 -0.00001 0.00000 1.86054 A45 1.89684 -0.00001 -0.00020 -0.00003 -0.00023 1.89661 A46 1.92598 0.00000 0.00009 -0.00004 0.00005 1.92603 A47 1.89931 -0.00002 -0.00025 -0.00006 -0.00031 1.89900 A48 1.89575 0.00001 -0.00006 -0.00003 -0.00009 1.89567 A49 2.00767 0.00000 0.00020 0.00001 0.00021 2.00788 A50 1.85842 0.00001 0.00006 0.00007 0.00013 1.85855 A51 1.90171 0.00001 0.00012 0.00004 0.00016 1.90187 A52 1.89532 0.00000 -0.00009 -0.00003 -0.00011 1.89521 A53 1.93210 0.00000 0.00003 -0.00003 0.00000 1.93211 A54 1.89876 -0.00003 -0.00017 -0.00002 -0.00020 1.89856 A55 1.98562 0.00001 0.00011 -0.00007 0.00004 1.98566 A56 1.86492 0.00000 -0.00004 -0.00004 -0.00008 1.86485 A57 1.89738 -0.00001 -0.00015 0.00004 -0.00011 1.89727 A58 1.88058 0.00004 0.00022 0.00013 0.00035 1.88093 A59 1.97971 -0.00002 -0.00037 -0.00012 -0.00050 1.97922 A60 1.84733 0.00002 -0.00006 -0.00002 -0.00007 1.84726 A61 1.90877 -0.00002 0.00000 -0.00012 -0.00011 1.90866 A62 1.92624 0.00000 -0.00013 0.00014 0.00000 1.92625 A63 1.93627 0.00003 0.00031 0.00005 0.00036 1.93663 A64 1.85976 0.00000 0.00027 0.00008 0.00035 1.86010 A65 1.87408 -0.00001 0.00004 -0.00010 -0.00006 1.87402 A66 1.89624 -0.00001 -0.00044 -0.00004 -0.00047 1.89576 A67 1.94099 0.00001 0.00008 0.00005 0.00013 1.94113 A68 1.88596 0.00001 0.00026 0.00002 0.00029 1.88624 A69 1.92296 0.00000 -0.00007 0.00010 0.00002 1.92298 A70 1.94146 0.00000 0.00012 -0.00004 0.00008 1.94154 A71 1.90832 -0.00001 -0.00028 0.00005 -0.00022 1.90810 A72 1.91696 0.00000 0.00036 -0.00009 0.00027 1.91724 A73 1.91228 -0.00001 -0.00016 0.00003 -0.00012 1.91215 A74 1.88605 0.00000 0.00007 -0.00002 0.00006 1.88610 A75 1.92773 0.00001 0.00023 0.00010 0.00033 1.92806 A76 1.91234 -0.00001 -0.00023 -0.00008 -0.00031 1.91203 A77 1.90020 0.00001 -0.00076 0.00011 -0.00065 1.89955 A78 1.88056 -0.00001 0.00033 0.00004 0.00037 1.88093 A79 1.90942 -0.00001 -0.00004 0.00008 0.00004 1.90946 A80 1.94790 0.00002 0.00010 -0.00010 -0.00001 1.94790 A81 1.93762 -0.00002 -0.00010 -0.00014 -0.00024 1.93738 A82 1.88704 0.00001 0.00049 0.00002 0.00051 1.88756 A83 1.93377 0.00011 0.00043 -0.00014 0.00029 1.93406 A84 1.92516 -0.00003 0.00018 0.00009 0.00028 1.92544 A85 1.92708 -0.00004 -0.00041 0.00002 -0.00040 1.92668 A86 1.89168 -0.00003 -0.00028 -0.00001 -0.00029 1.89138 A87 1.89243 -0.00003 0.00016 -0.00004 0.00012 1.89255 A88 1.89266 0.00002 -0.00009 0.00009 -0.00001 1.89266 D1 3.01815 -0.00002 -0.00382 -0.00021 -0.00403 3.01412 D2 -0.13075 0.00004 -0.00493 -0.00053 -0.00546 -0.13621 D3 -2.97853 -0.00012 0.00011 0.00183 0.00195 -2.97658 D4 0.15473 -0.00005 -0.00115 0.00147 0.00032 0.15505 D5 -1.09536 0.00004 0.00252 0.00057 0.00309 -1.09227 D6 0.99572 0.00001 0.00230 0.00086 0.00316 0.99888 D7 3.04368 0.00000 0.00219 0.00084 0.00303 3.04671 D8 -2.51994 -0.00003 0.00514 0.00033 0.00547 -2.51447 D9 1.68994 -0.00003 0.00458 0.00012 0.00471 1.69465 D10 -0.49983 -0.00005 0.00512 0.00015 0.00527 -0.49456 D11 0.60039 -0.00001 -0.00168 -0.00138 -0.00306 0.59733 D12 2.60852 0.00001 -0.00093 -0.00137 -0.00230 2.60622 D13 -1.58371 0.00002 -0.00089 -0.00128 -0.00217 -1.58588 D14 -1.41870 -0.00003 -0.00235 -0.00153 -0.00388 -1.42259 D15 0.58942 -0.00001 -0.00160 -0.00152 -0.00312 0.58630 D16 2.68038 0.00000 -0.00157 -0.00142 -0.00299 2.67739 D17 2.77507 -0.00001 -0.00260 -0.00122 -0.00382 2.77125 D18 -1.49999 0.00001 -0.00185 -0.00121 -0.00306 -1.50305 D19 0.59097 0.00002 -0.00181 -0.00112 -0.00293 0.58804 D20 1.16758 -0.00004 -0.00213 0.00055 -0.00158 1.16601 D21 -0.93183 0.00000 -0.00240 0.00062 -0.00177 -0.93361 D22 -3.01159 -0.00004 -0.00229 0.00020 -0.00209 -3.01368 D23 -1.01284 -0.00001 -0.00145 0.00064 -0.00080 -1.01364 D24 -3.11225 0.00002 -0.00172 0.00072 -0.00100 -3.11325 D25 1.09117 -0.00001 -0.00160 0.00029 -0.00132 1.08986 D26 -3.02741 -0.00002 -0.00181 0.00065 -0.00116 -3.02857 D27 1.15636 0.00001 -0.00208 0.00072 -0.00136 1.15500 D28 -0.92340 -0.00002 -0.00197 0.00029 -0.00167 -0.92507 D29 -3.06642 -0.00002 -0.00500 -0.00004 -0.00504 -3.07147 D30 -0.97173 0.00000 -0.00495 -0.00009 -0.00504 -0.97677 D31 1.11988 -0.00002 -0.00522 0.00010 -0.00512 1.11476 D32 1.05474 0.00001 -0.00508 0.00027 -0.00481 1.04992 D33 -3.13376 0.00002 -0.00503 0.00022 -0.00481 -3.13857 D34 -1.04215 0.00000 -0.00529 0.00040 -0.00489 -1.04704 D35 -1.01735 -0.00003 -0.00477 -0.00031 -0.00508 -1.02243 D36 1.07734 -0.00002 -0.00472 -0.00035 -0.00507 1.07227 D37 -3.11423 -0.00003 -0.00498 -0.00017 -0.00515 -3.11939 D38 -2.57182 -0.00011 -0.03697 -0.01673 -0.05370 -2.62552 D39 1.27863 0.00001 0.05014 0.01590 0.06604 1.34467 D40 -1.81659 0.00002 0.04732 0.01693 0.06425 -1.75233 D41 -3.09070 -0.00002 -0.00110 0.00118 0.00008 -3.09062 D42 0.02092 -0.00001 -0.00020 0.00049 0.00029 0.02121 D43 0.00202 -0.00003 0.00191 0.00010 0.00201 0.00403 D44 3.11364 -0.00002 0.00281 -0.00060 0.00221 3.11586 D45 2.57596 0.00001 0.00034 -0.00076 -0.00041 2.57555 D46 0.46064 -0.00002 0.00047 -0.00072 -0.00025 0.46039 D47 -1.58695 -0.00002 -0.00028 -0.00081 -0.00109 -1.58804 D48 -0.51670 0.00002 -0.00258 0.00033 -0.00225 -0.51895 D49 -2.63203 0.00000 -0.00246 0.00037 -0.00208 -2.63411 D50 1.60358 -0.00001 -0.00320 0.00028 -0.00293 1.60065 D51 -3.08902 -0.00001 -0.00017 -0.00119 -0.00136 -3.09038 D52 0.08341 -0.00001 -0.00108 -0.00047 -0.00155 0.08187 D53 0.07376 0.00002 0.00007 -0.00045 -0.00037 0.07339 D54 -3.03699 0.00002 -0.00084 0.00028 -0.00056 -3.03755 D55 -1.24437 0.00000 0.00083 0.00018 0.00101 -1.24336 D56 2.92439 0.00001 0.00125 0.00009 0.00134 2.92574 D57 0.92706 0.00001 0.00097 0.00007 0.00103 0.92810 D58 1.87699 -0.00002 0.00060 -0.00054 0.00006 1.87706 D59 -0.23743 -0.00002 0.00103 -0.00062 0.00040 -0.23703 D60 -2.23476 -0.00002 0.00074 -0.00065 0.00009 -2.23467 D61 2.48804 0.00000 -0.00091 0.00041 -0.00050 2.48753 D62 -1.75940 0.00000 -0.00081 0.00037 -0.00044 -1.75984 D63 0.38306 0.00000 -0.00090 0.00033 -0.00057 0.38249 D64 -0.63341 0.00003 -0.00069 0.00113 0.00044 -0.63297 D65 1.40234 0.00003 -0.00059 0.00109 0.00050 1.40284 D66 -2.73838 0.00003 -0.00067 0.00104 0.00037 -2.73801 D67 2.14091 0.00003 -0.00004 0.00086 0.00082 2.14172 D68 0.13108 -0.00005 -0.00065 0.00083 0.00018 0.13126 D69 -1.99409 0.00001 -0.00030 0.00079 0.00049 -1.99360 D70 -1.03029 0.00004 0.00083 0.00017 0.00100 -1.02929 D71 -3.04011 -0.00005 0.00022 0.00014 0.00036 -3.03975 D72 1.11790 0.00001 0.00057 0.00010 0.00067 1.11857 D73 2.77109 0.00001 0.00096 0.00050 0.00145 2.77254 D74 0.76088 0.00000 0.00085 0.00055 0.00140 0.76227 D75 -1.40681 0.00001 0.00082 0.00053 0.00135 -1.40546 D76 -1.37546 0.00001 0.00068 0.00039 0.00107 -1.37439 D77 2.89751 0.00000 0.00057 0.00045 0.00102 2.89853 D78 0.72982 0.00001 0.00054 0.00043 0.00097 0.73080 D79 0.67515 0.00004 0.00120 0.00054 0.00174 0.67689 D80 -1.33506 0.00003 0.00109 0.00060 0.00169 -1.33337 D81 2.78044 0.00004 0.00106 0.00058 0.00164 2.78208 D82 -3.08965 0.00000 -0.00019 -0.00028 -0.00046 -3.09011 D83 -1.07316 0.00000 -0.00028 -0.00024 -0.00052 -1.07368 D84 1.05466 0.00000 -0.00030 -0.00029 -0.00059 1.05408 D85 -0.99775 0.00001 -0.00009 -0.00024 -0.00033 -0.99808 D86 1.01874 0.00002 -0.00019 -0.00020 -0.00039 1.01835 D87 -3.13663 0.00002 -0.00020 -0.00025 -0.00046 -3.13708 D88 1.03653 0.00000 -0.00014 -0.00029 -0.00043 1.03610 D89 3.05302 0.00001 -0.00023 -0.00026 -0.00049 3.05254 D90 -1.10234 0.00001 -0.00025 -0.00031 -0.00056 -1.10290 D91 1.12438 -0.00001 -0.00061 -0.00023 -0.00084 1.12354 D92 -3.11458 -0.00003 -0.00074 -0.00031 -0.00105 -3.11563 D93 -1.01822 0.00000 -0.00051 -0.00021 -0.00072 -1.01894 D94 -1.01321 0.00001 -0.00051 -0.00019 -0.00071 -1.01392 D95 1.03102 -0.00001 -0.00065 -0.00027 -0.00092 1.03010 D96 3.12738 0.00002 -0.00042 -0.00017 -0.00059 3.12679 D97 -3.03075 0.00000 -0.00061 -0.00028 -0.00089 -3.03165 D98 -0.98653 -0.00002 -0.00074 -0.00036 -0.00110 -0.98763 D99 1.10983 0.00001 -0.00052 -0.00026 -0.00077 1.10906 D100 1.39312 -0.00001 0.00019 0.00036 0.00055 1.39367 D101 -2.82060 -0.00001 -0.00022 0.00035 0.00014 -2.82046 D102 -0.76334 0.00001 0.00023 0.00057 0.00079 -0.76255 D103 -0.76841 -0.00001 0.00019 0.00042 0.00061 -0.76781 D104 1.30105 0.00000 -0.00022 0.00041 0.00019 1.30124 D105 -2.92488 0.00001 0.00022 0.00063 0.00085 -2.92403 D106 -2.78348 -0.00002 0.00020 0.00038 0.00057 -2.78291 D107 -0.71402 -0.00001 -0.00021 0.00037 0.00016 -0.71386 D108 1.34324 0.00000 0.00023 0.00058 0.00081 1.34406 D109 -2.98412 -0.00001 -0.00016 -0.00003 -0.00018 -2.98430 D110 1.23228 -0.00001 -0.00030 0.00002 -0.00028 1.23200 D111 -0.86914 0.00000 -0.00015 0.00015 0.00001 -0.86913 D112 1.22315 -0.00001 -0.00021 0.00000 -0.00021 1.22294 D113 -0.84364 0.00000 -0.00035 0.00004 -0.00031 -0.84395 D114 -2.94506 0.00000 -0.00020 0.00018 -0.00002 -2.94508 D115 -0.86791 -0.00002 -0.00057 -0.00007 -0.00064 -0.86855 D116 -2.93470 -0.00002 -0.00071 -0.00002 -0.00073 -2.93543 D117 1.24707 -0.00001 -0.00056 0.00011 -0.00045 1.24662 D118 0.91886 -0.00001 0.00153 -0.00046 0.00107 0.91993 D119 2.99247 0.00000 0.00152 -0.00041 0.00111 2.99358 D120 -1.18414 0.00001 0.00214 -0.00054 0.00160 -1.18254 D121 3.02207 -0.00001 0.00123 -0.00030 0.00093 3.02300 D122 -1.18750 0.00000 0.00122 -0.00025 0.00096 -1.18654 D123 0.91908 0.00001 0.00184 -0.00039 0.00145 0.92053 D124 -1.18537 0.00000 0.00132 -0.00032 0.00100 -1.18437 D125 0.88824 0.00001 0.00131 -0.00027 0.00104 0.88928 D126 2.99482 0.00002 0.00193 -0.00040 0.00153 2.99634 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.055656 0.001800 NO RMS Displacement 0.010825 0.001200 NO Predicted change in Energy=-2.168083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805018 -1.126108 -1.291916 2 8 0 -3.422248 1.045059 0.483249 3 8 0 -3.028997 -1.746546 -1.331419 4 8 0 -1.213595 -1.057886 -2.378715 5 6 0 -3.739273 -2.026517 -0.117252 6 1 0 -4.227355 -2.984374 -0.314392 7 6 0 -4.801370 -0.983272 0.240956 8 1 0 -5.250820 -0.593336 -0.682288 9 1 0 -5.597388 -1.512715 0.781400 10 6 0 -4.353584 0.184226 1.128534 11 1 0 -3.881151 -0.237213 2.031778 12 8 0 -1.411411 -0.682573 -0.167470 13 1 0 0.010567 0.309028 -0.228669 14 1 0 -2.622357 0.512248 0.288637 15 7 0 0.874474 0.880940 -0.205215 16 7 0 3.184488 0.923034 -0.314528 17 6 0 2.029616 0.270154 -0.386998 18 6 0 2.001465 -1.210342 -0.642952 19 1 0 2.497459 -1.419219 -1.598477 20 1 0 0.955824 -1.499699 -0.763787 21 6 0 2.654230 -2.027387 0.488353 22 1 0 2.264651 -3.048282 0.419587 23 1 0 2.324324 -1.630452 1.456947 24 6 0 4.182544 -2.081159 0.427773 25 1 0 4.545760 -2.724236 1.237413 26 1 0 4.479461 -2.565989 -0.512652 27 6 0 4.882606 -0.723428 0.518818 28 1 0 4.699294 -0.257030 1.495499 29 1 0 5.964574 -0.878294 0.438845 30 6 0 4.469090 0.258379 -0.579055 31 1 0 5.205405 1.058686 -0.669886 32 1 0 4.426494 -0.239055 -1.553723 33 6 0 3.240907 2.343391 0.062290 34 1 0 4.131955 2.482085 0.679585 35 1 0 3.361073 2.942378 -0.847755 36 6 0 1.998177 2.757703 0.834454 37 1 0 1.994803 3.843033 0.958625 38 1 0 2.009943 2.301902 1.830388 39 6 0 0.756981 2.304728 0.082227 40 1 0 -0.148014 2.451398 0.674742 41 1 0 0.643324 2.857694 -0.857220 42 6 0 -5.537315 1.041209 1.552171 43 1 0 -6.262704 0.449270 2.120479 44 1 0 -5.199867 1.871150 2.182184 45 1 0 -6.042648 1.457058 0.671736 46 1 0 -3.026096 -2.162614 0.701334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.237377 0.000000 3 O 1.372818 3.352719 0.000000 4 O 1.239180 4.182268 2.206075 0.000000 5 C 2.435552 3.145741 1.434252 3.525835 0.000000 6 H 3.205686 4.185781 2.000656 4.129835 1.092967 7 C 3.368713 2.464713 2.489228 4.443014 1.531250 8 H 3.539639 2.717810 2.586071 4.403732 2.158251 9 H 4.339375 3.370806 3.333963 5.423176 2.127007 10 C 3.751099 1.422959 3.396142 4.868591 2.610890 11 H 4.018383 2.062221 3.783562 5.219369 2.800012 12 O 1.271231 2.729764 2.259070 2.251576 2.688428 13 H 2.546853 3.582287 3.831499 2.826611 4.419104 14 H 2.418760 0.980606 2.809285 3.400691 2.803137 15 N 3.519779 4.354623 4.838296 3.583739 5.454146 16 N 5.481737 6.655847 6.838722 5.246718 7.528429 17 C 4.180053 5.575000 5.527076 4.031011 6.215106 18 C 3.862326 5.980955 5.105590 3.656874 5.822248 19 H 4.323332 6.741601 5.542578 3.809364 6.438918 20 H 2.835620 5.215209 4.032609 2.740359 4.768593 21 C 4.885341 6.809077 5.974070 4.911220 6.422121 22 H 4.815205 7.007161 5.725665 4.887777 6.113861 23 H 4.986188 6.413231 6.037094 5.249476 6.277115 24 C 6.302409 8.222480 7.430548 6.167802 7.940732 25 H 7.020250 8.846779 8.058022 7.001662 8.423995 26 H 6.494243 8.744626 7.597289 6.177981 8.245905 27 C 6.940117 8.491137 8.189237 6.758049 8.742964 28 H 7.129590 8.287311 8.362811 7.114293 8.771628 29 H 7.963888 9.581946 9.207172 7.713431 9.787354 30 C 6.464473 8.001286 7.797890 6.104444 8.532950 31 H 7.369279 8.704384 8.724238 6.971624 9.477929 32 H 6.299774 8.209808 7.609618 5.758620 8.481640 33 C 6.271575 6.801507 7.614571 6.113082 8.237186 34 H 7.221739 7.692176 8.555974 7.103485 9.105969 35 H 6.590777 7.168321 7.940587 6.266860 8.697037 36 C 5.836928 5.695393 7.088846 5.932846 7.530793 37 H 6.648003 6.115479 7.856606 6.741711 8.275794 38 H 6.004495 5.736125 7.195684 6.276618 7.455334 39 C 4.496970 4.383325 5.722311 4.609402 6.246261 40 H 4.405900 3.568622 5.472428 4.772226 5.794490 41 H 4.696170 4.648803 5.908453 4.592914 6.603803 42 C 5.168766 2.369835 4.730574 6.209076 3.928216 43 H 5.830714 3.332218 5.214793 6.928764 4.183858 44 H 5.707708 2.593981 5.490520 6.728404 4.755266 45 H 5.337245 2.659280 4.832991 6.240990 4.250099 46 H 2.557035 3.239393 2.074900 3.740627 1.094179 6 7 8 9 10 6 H 0.000000 7 C 2.154603 0.000000 8 H 2.626764 1.098378 0.000000 9 H 2.289875 1.098195 1.762881 0.000000 10 C 3.483963 1.533414 2.165344 2.132407 0.000000 11 H 3.629223 2.147195 3.060877 2.477058 1.103019 12 O 3.639974 3.427689 3.874798 4.371714 3.329767 13 H 5.367851 5.004530 5.357445 5.982318 4.572022 14 H 3.894358 2.643284 3.012280 3.632368 1.951966 15 N 6.401659 5.990790 6.318253 6.970509 5.440302 16 N 8.378739 8.229003 8.578406 9.179067 7.710434 17 C 7.053149 6.973362 7.337408 7.919278 6.561209 18 C 6.484855 6.863776 7.278591 7.737103 6.743117 19 H 7.022942 7.539660 7.845847 8.437956 7.546152 20 H 5.410320 5.866983 6.273003 6.732930 5.882711 21 C 6.994029 7.532420 8.118911 8.272844 7.376348 22 H 6.533678 7.363751 7.982680 8.018761 7.399510 23 H 6.920639 7.257616 7.939442 7.951336 6.927868 24 C 8.490761 9.052678 9.614271 9.802818 8.859374 25 H 8.913098 9.559954 10.207789 10.225418 9.363190 26 H 8.719117 9.444932 9.929678 10.214051 9.395736 27 C 9.423243 9.691445 10.205190 10.512953 9.300687 28 H 9.507848 9.610615 10.191203 10.397516 9.071051 29 H 10.434480 10.768275 11.274893 11.584420 10.395624 30 C 9.285131 9.389119 9.757701 10.311236 8.986709 31 H 10.268869 10.253525 10.585933 11.199047 9.765923 32 H 9.163069 9.430175 9.722928 10.370786 9.190399 33 C 9.181607 8.704988 9.015996 9.669649 7.967129 34 H 10.037342 9.591944 9.967416 10.518027 8.802617 35 H 9.643397 9.122581 9.310926 10.136864 8.427873 36 C 8.546844 7.783378 8.128833 8.713890 6.859601 37 H 9.324662 8.366375 8.652920 9.292836 7.329240 38 H 8.452732 7.727396 8.210641 8.574564 6.743265 39 C 7.278428 6.459985 6.713936 7.445785 5.631089 40 H 6.867825 5.799901 6.095126 6.739528 4.799251 41 H 7.625479 6.753051 6.832359 7.793075 6.004975 42 C 4.626594 2.521790 2.783277 2.668375 1.521548 43 H 4.675591 2.778539 3.156967 2.466813 2.167705 44 H 5.545700 3.474894 3.779086 3.683852 2.161501 45 H 4.898373 2.771562 2.581568 3.004968 2.163725 46 H 1.774827 2.180457 3.053922 2.653360 2.729905 11 12 13 14 15 11 H 0.000000 12 O 3.336863 0.000000 13 H 4.533593 1.734658 0.000000 14 H 2.277014 1.761255 2.690946 0.000000 15 N 5.373116 2.769706 1.036326 3.550726 0.000000 16 N 7.534891 4.870513 3.233907 5.852521 2.312982 17 C 6.406643 3.577227 2.025621 4.707010 1.319264 18 C 6.535008 3.486022 2.538463 5.021444 2.415613 19 H 7.433879 4.227256 3.323830 5.788288 3.141018 20 H 5.727598 2.574313 2.109824 4.237795 2.446644 21 C 6.949683 4.332213 3.600266 5.859352 3.479503 22 H 6.947816 4.410742 4.095444 6.047922 4.214470 23 H 6.385880 4.182454 3.457796 5.515955 3.342445 24 C 8.425921 5.796783 4.852763 7.283666 4.485313 25 H 8.822082 6.452129 5.649608 7.921925 5.343857 26 H 9.044178 6.194254 5.321409 7.781608 4.997176 27 C 8.906677 6.331454 5.036017 7.609490 4.377595 28 H 8.597211 6.347226 5.027658 7.460220 4.337816 29 H 9.994335 7.403451 6.107824 8.700089 5.423913 30 C 8.762910 5.969513 4.472557 7.148843 3.667234 31 H 9.567855 6.860515 5.267163 7.905138 4.359412 32 H 9.048358 6.016606 4.642907 7.324278 3.961024 33 C 7.827011 5.554576 3.828627 6.146721 2.794695 34 H 8.569298 6.439059 4.746888 7.046547 3.736003 35 H 8.417322 6.031556 4.306239 6.557313 3.293259 36 C 6.705938 4.946175 3.328188 5.166171 2.421953 37 H 7.233734 5.775076 4.223275 5.732467 3.373967 38 H 6.418150 4.960262 3.494105 5.199814 2.729854 39 C 5.636886 3.699763 2.153278 3.830864 1.457257 40 H 4.796508 3.482423 2.330460 3.167294 2.070300 41 H 6.196420 4.151046 2.700213 4.180762 2.094300 42 C 2.146454 4.790791 5.872518 3.220761 6.650198 43 H 2.480105 5.481863 6.700155 4.075750 7.518943 44 H 2.491351 5.137585 5.949879 3.475010 6.601350 45 H 3.064692 5.170169 6.226565 3.569009 6.996252 46 H 2.491660 2.356385 4.024331 2.736460 5.029862 16 17 18 19 20 16 N 0.000000 17 C 1.328621 0.000000 18 C 2.461443 1.502722 0.000000 19 H 2.758022 2.130854 1.096662 0.000000 20 H 3.322411 2.104134 1.091648 1.754942 0.000000 21 C 3.103350 2.536746 1.540622 2.179290 2.175062 22 H 4.142026 3.423133 2.139224 2.603963 2.347661 23 H 3.224639 2.664449 2.165711 3.067606 2.611809 24 C 3.251507 3.290535 2.581062 2.717234 3.488501 25 H 4.190962 4.235099 3.507290 3.733748 4.288582 26 H 3.726861 3.749832 2.827582 2.534251 3.689995 27 C 2.507769 3.153927 3.144482 3.264351 4.203248 28 H 2.638823 3.308912 3.572123 3.971328 4.545566 29 H 3.397239 4.181488 4.121502 4.057606 5.188454 30 C 1.470355 2.447051 2.872351 2.782245 3.932938 31 H 2.056401 3.284424 3.926123 3.786195 4.961158 32 H 2.104432 2.713957 2.766526 2.261850 3.776079 33 C 1.470574 2.442825 3.829177 4.179485 4.546795 34 H 2.077642 3.232656 4.463419 4.804302 5.293934 35 H 2.096011 3.020903 4.374421 4.509207 5.052160 36 C 2.468503 2.771432 4.234161 4.859538 4.665442 37 H 3.400392 3.818033 5.301103 5.872200 5.708850 38 H 2.807401 3.007523 4.295736 5.083457 4.721555 39 C 2.821220 2.445253 3.798729 4.440925 3.902428 40 H 3.797383 3.259937 4.445775 5.210348 4.347297 41 H 3.239589 2.972924 4.294109 4.720092 4.369583 42 C 8.920111 7.849417 8.168308 8.974290 7.347158 43 H 9.767454 8.664993 8.870589 9.698574 8.014026 44 H 8.799427 7.837686 8.326835 9.185247 7.611432 45 H 9.295050 8.227461 8.576199 9.293023 7.731866 46 H 7.008892 5.715161 5.290586 6.029215 4.294383 21 22 23 24 25 21 C 0.000000 22 H 1.094864 0.000000 23 H 1.097528 1.757817 0.000000 24 C 1.530459 2.147955 2.171478 0.000000 25 H 2.150482 2.444853 2.485827 1.095897 0.000000 26 H 2.150249 2.450930 3.065806 1.098918 1.758456 27 C 2.582034 3.502640 2.871861 1.530297 2.152458 28 H 2.886312 3.856963 2.743767 2.175894 2.485415 29 H 3.504461 4.289365 3.854049 2.150032 2.461351 30 C 3.107701 4.097664 3.508990 2.563054 3.493054 31 H 4.168197 5.167415 4.478338 3.479903 4.287589 32 H 3.241779 4.057003 3.926733 2.716465 3.739089 33 C 4.430510 5.490981 4.310060 4.538380 5.363245 34 H 4.749272 5.842892 4.559033 4.570467 5.252446 35 H 5.194553 6.220636 5.224679 5.247639 6.153205 36 C 4.842239 5.826885 4.444071 5.324606 6.058399 37 H 5.926030 6.917630 5.505992 6.337512 7.050824 38 H 4.578090 5.538927 3.962537 5.089081 5.660747 39 C 4.746758 5.571499 4.453320 5.575830 6.401545 40 H 5.286476 6.011034 4.835886 6.273659 7.009657 41 H 5.451452 6.256156 5.322084 6.210439 7.125618 42 C 8.811889 8.881292 8.303746 10.270789 10.767825 43 H 9.397307 9.372389 8.860167 10.879868 11.299285 44 H 8.930538 9.111893 8.330705 10.330942 10.816072 45 H 9.370735 9.453723 8.952960 10.822803 11.398140 46 H 5.685926 5.371759 5.429654 7.214289 7.611558 26 27 28 29 30 26 H 0.000000 27 C 2.149765 0.000000 28 H 3.067946 1.097741 0.000000 29 H 2.441153 1.095917 1.761653 0.000000 30 C 2.825168 1.529793 2.149981 2.136497 0.000000 31 H 3.699999 2.166367 2.583824 2.357438 1.091284 32 H 2.549756 2.176714 3.061454 2.597045 1.095095 33 C 5.095742 3.508414 3.308046 4.235494 2.503404 34 H 5.198582 3.296155 2.913819 3.835179 2.577345 35 H 5.630737 4.197704 4.185438 4.799072 2.916120 36 C 6.026040 4.531867 4.101417 5.395302 3.788145 37 H 7.029491 5.420830 4.940953 6.190329 4.619123 38 H 5.940095 4.373217 3.727317 5.262048 4.003600 39 C 6.159109 5.136255 4.909355 6.113741 4.290057 40 H 6.928030 5.950711 5.612986 6.964641 5.262983 41 H 6.652143 5.717466 5.629181 6.629713 4.633606 42 C 10.844868 10.618687 10.318759 11.713985 10.260755 43 H 11.463825 11.320710 11.002493 12.413567 11.067761 44 H 10.983613 10.543002 10.148600 11.629421 10.184018 45 H 11.327068 11.141772 10.908987 12.234439 10.653542 46 H 7.613794 8.040655 7.996475 9.085733 7.979876 31 32 33 34 35 31 H 0.000000 32 H 1.752713 0.000000 33 C 2.458821 3.268967 0.000000 34 H 2.235941 3.532567 1.092820 0.000000 35 H 2.642252 3.428561 1.096088 1.771694 0.000000 36 C 3.928868 4.536593 1.520615 2.157071 2.172883 37 H 4.551109 5.374799 2.145954 2.549011 2.437392 38 H 4.243576 4.873233 2.154801 2.420692 3.067281 39 C 4.680466 4.755259 2.484306 3.432017 2.837738 40 H 5.692693 5.755929 3.445511 4.280081 3.856520 41 H 4.907556 4.938355 2.803113 3.830587 2.719084 42 C 10.970135 10.514901 8.998477 9.814902 9.410387 43 H 11.818420 11.323979 9.906687 10.689127 10.375118 44 H 10.819616 10.539298 8.715712 9.471745 9.144274 45 H 11.334785 10.836624 9.345662 10.226108 9.640798 46 H 8.945090 8.020378 7.745178 8.532960 8.322052 36 37 38 39 40 36 C 0.000000 37 H 1.092416 0.000000 38 H 1.095343 1.770673 0.000000 39 C 1.520394 2.160245 2.150811 0.000000 40 H 2.173814 2.570779 2.452477 1.091605 0.000000 41 H 2.169652 2.468741 3.065908 1.096015 1.771495 42 C 7.761772 8.058245 7.656882 6.585998 5.639422 43 H 8.673227 9.002997 8.482516 7.541430 6.594551 44 H 7.376598 7.559676 7.231229 6.331023 5.303800 45 H 8.146964 8.389029 8.179270 6.877574 5.977912 46 H 7.033531 7.832205 6.824101 5.886605 5.438122 41 42 43 44 45 41 H 0.000000 42 C 6.877868 0.000000 43 H 7.896861 1.095242 0.000000 44 H 6.659889 1.095257 1.776280 0.000000 45 H 7.000122 1.097023 1.778459 1.778540 0.000000 46 H 6.410712 4.158681 4.394490 4.815543 4.711952 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821138 -1.269457 0.979272 2 8 0 3.356714 1.391619 -0.041165 3 8 0 3.077964 -1.815405 0.895864 4 8 0 1.196502 -1.540772 2.014543 5 6 0 3.837247 -1.705040 -0.315906 6 1 0 4.375212 -2.654597 -0.375171 7 6 0 4.845639 -0.552712 -0.319534 8 1 0 5.245281 -0.418959 0.694779 9 1 0 5.686304 -0.867999 -0.951918 10 6 0 4.354876 0.795210 -0.861398 11 1 0 3.933596 0.624498 -1.866402 12 8 0 1.433740 -0.545200 0.009013 13 1 0 -0.045358 0.318091 0.284762 14 1 0 2.584473 0.787277 -0.039337 15 7 0 -0.940471 0.830516 0.385578 16 7 0 -3.251105 0.727577 0.401646 17 6 0 -2.062250 0.137857 0.337705 18 6 0 -1.954084 -1.351300 0.167752 19 1 0 -2.463486 -1.846188 1.003373 20 1 0 -0.897005 -1.611852 0.247696 21 6 0 -2.525609 -1.845072 -1.175031 22 1 0 -2.078624 -2.823425 -1.379381 23 1 0 -2.192657 -1.174434 -1.977500 24 6 0 -4.049194 -1.988026 -1.198620 25 1 0 -4.351052 -2.392231 -2.171498 26 1 0 -4.343258 -2.733265 -0.446447 27 6 0 -4.825225 -0.695834 -0.934375 28 1 0 -4.642422 0.036500 -1.731435 29 1 0 -5.898002 -0.919414 -0.948386 30 6 0 -4.501213 -0.046413 0.412300 31 1 0 -5.285666 0.658592 0.692484 32 1 0 -4.456704 -0.796922 1.208533 33 6 0 -3.380547 2.192002 0.437585 34 1 0 -4.260572 2.456421 -0.153934 35 1 0 -3.561256 2.502036 1.473265 36 6 0 -2.143245 2.868002 -0.131956 37 1 0 -2.200359 3.942869 0.054518 38 1 0 -2.100218 2.713033 -1.215427 39 6 0 -0.899078 2.281359 0.515731 40 1 0 0.011947 2.633699 0.028401 41 1 0 -0.844574 2.550349 1.576826 42 6 0 5.497452 1.793586 -0.974857 43 1 0 6.272103 1.422902 -1.654610 44 1 0 5.129468 2.750589 -1.359983 45 1 0 5.952531 1.967004 0.008142 46 1 0 3.156548 -1.638139 -1.169956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5663821 0.1508676 0.1318482 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.3583789352 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.3214387845 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01748 SCF Done: E(RwB97XD) = -959.373417153 A.U. after 11 cycles Convg = 0.3315D-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 6 0.000102291 0.000527411 -0.000023021 2 8 0.000146142 -0.000236865 0.000022067 3 8 -0.000051133 -0.000306200 0.000303038 4 8 -0.000102892 -0.000053088 0.000202297 5 6 0.000028260 0.000159562 -0.000085118 6 1 -0.000013199 0.000073345 0.000011399 7 6 0.000039219 0.000110770 -0.000038694 8 1 0.000047877 -0.000059310 0.000186705 9 1 0.000062620 0.000027688 -0.000053000 10 6 0.000083418 -0.000044719 -0.000033888 11 1 -0.000033318 0.000091796 -0.000172012 12 8 -0.000226406 0.000527714 0.000161857 13 1 0.000440803 -0.001543781 -0.000974556 14 1 -0.000177047 0.000026236 0.000059056 15 7 -0.000180756 0.000883974 0.000412346 16 7 0.000055877 0.000075557 -0.000131189 17 6 -0.000215333 0.000122530 0.000111620 18 6 -0.000021985 -0.000027999 -0.000119016 19 1 -0.000036577 -0.000027309 0.000091980 20 1 0.000113920 0.000029290 0.000054959 21 6 -0.000049095 -0.000017736 0.000016821 22 1 0.000031174 0.000041804 0.000007304 23 1 0.000011367 -0.000009286 -0.000037105 24 6 0.000015053 -0.000002348 -0.000048682 25 1 0.000002731 0.000003689 -0.000005781 26 1 -0.000009881 0.000018417 0.000017399 27 6 0.000000325 0.000031742 -0.000020724 28 1 0.000001218 -0.000006497 -0.000028017 29 1 -0.000009747 -0.000024943 0.000012559 30 6 0.000058268 -0.000043258 0.000071509 31 1 -0.000009379 -0.000030625 -0.000031658 32 1 -0.000004054 0.000008074 0.000019976 33 6 -0.000013775 -0.000034034 0.000048082 34 1 -0.000001800 -0.000001137 -0.000037413 35 1 -0.000024052 -0.000008761 0.000036649 36 6 0.000009245 0.000037623 0.000001777 37 1 -0.000005687 -0.000038344 -0.000009613 38 1 0.000023865 0.000012328 -0.000050356 39 6 -0.000006092 -0.000060518 0.000090057 40 1 0.000016627 -0.000026384 -0.000051402 41 1 0.000004738 -0.000050454 0.000064493 42 6 -0.000115321 0.000116009 0.000065600 43 1 0.000080815 0.000125006 -0.000095776 44 1 -0.000061494 -0.000237493 -0.000178828 45 1 0.000111178 -0.000114419 0.000229682 46 1 -0.000118005 -0.000045057 -0.000073384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543781 RMS 0.000210651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361641 RMS 0.000076952 Search for a local minimum. Step number 21 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.34D-06 DEPred=-2.17D-06 R= 3.85D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.7223D-01 3.3079D-01 Trust test= 3.85D+00 RLast= 1.10D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00035 0.00430 0.00493 0.00563 0.00603 Eigenvalues --- 0.00626 0.00720 0.00765 0.00890 0.01000 Eigenvalues --- 0.01212 0.01378 0.01625 0.01709 0.01787 Eigenvalues --- 0.01903 0.02235 0.02669 0.03001 0.03496 Eigenvalues --- 0.03626 0.03695 0.03855 0.04355 0.04498 Eigenvalues --- 0.04579 0.04669 0.04732 0.04769 0.04772 Eigenvalues --- 0.04984 0.05184 0.05237 0.05313 0.05625 Eigenvalues --- 0.05667 0.05721 0.05743 0.05885 0.05977 Eigenvalues --- 0.06120 0.06431 0.06467 0.07219 0.07313 Eigenvalues --- 0.07732 0.07860 0.08110 0.08521 0.08604 Eigenvalues --- 0.08725 0.08797 0.09053 0.09092 0.09316 Eigenvalues --- 0.09540 0.09632 0.09846 0.10107 0.10720 Eigenvalues --- 0.11897 0.12075 0.12460 0.12643 0.12701 Eigenvalues --- 0.13960 0.14247 0.15781 0.16012 0.16106 Eigenvalues --- 0.16227 0.16575 0.17102 0.18269 0.19508 Eigenvalues --- 0.19633 0.20399 0.21028 0.22030 0.22563 Eigenvalues --- 0.23515 0.24093 0.25236 0.26087 0.27427 Eigenvalues --- 0.27703 0.28807 0.28988 0.29063 0.29202 Eigenvalues --- 0.29536 0.29802 0.30345 0.31352 0.31655 Eigenvalues --- 0.33402 0.33799 0.33897 0.33926 0.33935 Eigenvalues --- 0.33940 0.33979 0.34010 0.34119 0.34131 Eigenvalues --- 0.34141 0.34145 0.34171 0.34208 0.34235 Eigenvalues --- 0.34244 0.34271 0.34314 0.34460 0.34506 Eigenvalues --- 0.34538 0.34596 0.34612 0.34639 0.34847 Eigenvalues --- 0.35750 0.36783 0.40802 0.43160 0.46741 Eigenvalues --- 0.50424 0.51444 0.54508 0.59322 0.74354 Eigenvalues --- 0.78929 1.184341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.24742970D-06. DIIS coeffs: 1.63084 -0.55584 -0.28123 0.42196 -0.21573 Iteration 1 RMS(Cart)= 0.01648723 RMS(Int)= 0.00090897 Iteration 2 RMS(Cart)= 0.00064959 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59425 0.00016 0.00040 0.00035 0.00076 2.59500 R2 2.34171 -0.00023 0.00031 0.00010 0.00041 2.34212 R3 2.40228 -0.00027 -0.00052 -0.00037 -0.00089 2.40138 R4 2.68900 -0.00020 -0.00001 0.00004 0.00004 2.68904 R5 1.85308 -0.00025 -0.00010 -0.00005 -0.00015 1.85292 R6 2.71034 -0.00021 0.00013 -0.00019 -0.00006 2.71028 R7 2.06541 -0.00006 0.00000 0.00002 0.00001 2.06542 R8 2.89364 -0.00020 0.00012 0.00006 0.00018 2.89382 R9 2.06770 -0.00013 0.00002 -0.00004 -0.00002 2.06768 R10 2.07563 -0.00019 0.00002 -0.00004 -0.00002 2.07562 R11 2.07529 -0.00009 -0.00003 -0.00004 -0.00007 2.07522 R12 2.89773 -0.00027 0.00015 -0.00007 0.00008 2.89781 R13 2.08440 -0.00020 0.00008 -0.00006 0.00002 2.08443 R14 2.87531 -0.00007 -0.00005 0.00003 -0.00002 2.87529 R15 3.27803 -0.00020 0.00484 -0.00008 0.00476 3.28279 R16 3.32829 -0.00008 0.00068 -0.00128 -0.00060 3.32769 R17 1.95837 0.00030 -0.00087 -0.00006 -0.00093 1.95744 R18 2.49305 -0.00012 0.00032 0.00005 0.00037 2.49342 R19 2.75382 -0.00010 -0.00010 -0.00013 -0.00023 2.75359 R20 2.51073 0.00009 -0.00032 -0.00012 -0.00044 2.51029 R21 2.77857 0.00005 0.00008 0.00008 0.00016 2.77873 R22 2.77898 -0.00003 0.00025 0.00005 0.00030 2.77928 R23 2.83973 0.00001 0.00011 0.00000 0.00011 2.83984 R24 2.07239 -0.00009 0.00004 0.00001 0.00005 2.07244 R25 2.06291 -0.00012 0.00017 0.00006 0.00022 2.06314 R26 2.91135 -0.00002 0.00001 -0.00003 -0.00002 2.91133 R27 2.06899 -0.00005 0.00000 -0.00001 -0.00001 2.06899 R28 2.07403 -0.00004 -0.00002 -0.00001 -0.00003 2.07400 R29 2.89215 0.00000 0.00002 0.00003 0.00006 2.89221 R30 2.07095 0.00000 -0.00002 -0.00003 -0.00004 2.07090 R31 2.07665 -0.00003 0.00000 -0.00001 -0.00001 2.07664 R32 2.89184 -0.00004 -0.00001 0.00007 0.00007 2.89191 R33 2.07443 -0.00002 -0.00001 0.00000 -0.00001 2.07442 R34 2.07098 -0.00001 -0.00001 -0.00001 -0.00002 2.07097 R35 2.89089 -0.00004 -0.00001 -0.00002 -0.00003 2.89086 R36 2.06223 -0.00002 -0.00004 -0.00003 -0.00007 2.06216 R37 2.06943 -0.00003 -0.00003 -0.00004 -0.00006 2.06937 R38 2.06513 -0.00002 -0.00002 -0.00002 -0.00003 2.06510 R39 2.07131 -0.00004 0.00001 -0.00001 0.00000 2.07130 R40 2.87355 -0.00003 0.00001 -0.00001 0.00000 2.87354 R41 2.06437 -0.00004 0.00000 -0.00003 -0.00003 2.06434 R42 2.06990 -0.00005 -0.00004 0.00000 -0.00004 2.06986 R43 2.87313 -0.00003 0.00010 0.00005 0.00015 2.87328 R44 2.06283 -0.00004 -0.00006 0.00000 -0.00006 2.06278 R45 2.07117 -0.00008 -0.00001 -0.00002 -0.00003 2.07114 R46 2.06971 -0.00017 0.00001 0.00000 0.00002 2.06972 R47 2.06974 -0.00031 0.00003 -0.00008 -0.00004 2.06969 R48 2.07307 -0.00027 0.00002 -0.00008 -0.00006 2.07302 A1 2.00995 -0.00009 -0.00016 -0.00019 -0.00035 2.00959 A2 2.04788 0.00016 0.00015 0.00022 0.00037 2.04825 A3 2.22532 -0.00007 0.00001 -0.00004 -0.00003 2.22529 A4 1.87044 -0.00013 0.00028 0.00033 0.00061 1.87105 A5 2.10064 0.00036 -0.00044 0.00013 -0.00031 2.10032 A6 1.81268 -0.00001 0.00014 0.00010 0.00024 1.81292 A7 1.99165 0.00000 0.00027 -0.00005 0.00022 1.99187 A8 1.91222 0.00004 -0.00027 0.00019 -0.00007 1.91214 A9 1.90660 -0.00001 0.00027 -0.00003 0.00024 1.90685 A10 1.89336 -0.00001 -0.00016 -0.00024 -0.00040 1.89296 A11 1.94102 -0.00002 -0.00025 0.00002 -0.00023 1.94079 A12 1.90611 0.00006 0.00005 -0.00005 0.00000 1.90610 A13 1.86442 0.00002 0.00029 0.00004 0.00033 1.86475 A14 2.03933 -0.00012 -0.00044 0.00004 -0.00040 2.03893 A15 1.86315 -0.00003 0.00016 0.00000 0.00016 1.86330 A16 1.91318 0.00003 -0.00014 -0.00015 -0.00030 1.91288 A17 1.86908 0.00005 0.00016 0.00013 0.00029 1.86936 A18 1.97060 -0.00004 -0.00010 0.00009 -0.00001 1.97060 A19 1.89881 -0.00004 0.00002 0.00006 0.00009 1.89889 A20 1.86996 0.00010 -0.00028 -0.00008 -0.00036 1.86960 A21 1.88406 0.00003 0.00012 -0.00011 0.00001 1.88406 A22 1.94207 -0.00005 0.00035 0.00003 0.00039 1.94246 A23 1.89696 0.00001 -0.00012 0.00000 -0.00012 1.89685 A24 2.00651 -0.00010 -0.00013 -0.00173 -0.00186 2.00464 A25 3.07883 -0.00033 -0.00622 -0.00324 -0.00946 3.06937 A26 2.06156 0.00017 -0.00139 0.00007 -0.00133 2.06023 A27 2.06740 -0.00015 0.00126 -0.00024 0.00102 2.06842 A28 2.15330 -0.00002 0.00015 0.00011 0.00027 2.15357 A29 2.12642 0.00002 0.00005 -0.00011 -0.00007 2.12635 A30 2.11992 -0.00003 -0.00009 -0.00003 -0.00012 2.11980 A31 2.03665 0.00001 0.00006 0.00013 0.00018 2.03683 A32 2.12477 0.00003 -0.00002 -0.00002 -0.00004 2.12473 A33 2.05239 0.00002 -0.00054 -0.00013 -0.00067 2.05172 A34 2.10564 -0.00005 0.00057 0.00017 0.00074 2.10637 A35 1.90454 0.00005 -0.00008 0.00014 0.00006 1.90460 A36 1.87333 0.00000 -0.00019 0.00007 -0.00012 1.87321 A37 1.97086 -0.00001 0.00016 -0.00011 0.00005 1.97091 A38 1.86114 0.00001 0.00049 0.00006 0.00055 1.86170 A39 1.92535 -0.00003 0.00004 -0.00009 -0.00005 1.92530 A40 1.92469 -0.00002 -0.00040 -0.00006 -0.00047 1.92423 A41 1.87300 0.00000 0.00009 -0.00001 0.00008 1.87307 A42 1.90592 -0.00001 -0.00009 -0.00011 -0.00020 1.90572 A43 1.99618 0.00002 0.00005 0.00004 0.00009 1.99627 A44 1.86054 0.00000 0.00001 0.00003 0.00004 1.86057 A45 1.89661 -0.00002 -0.00005 0.00007 0.00002 1.89663 A46 1.92603 0.00000 -0.00001 -0.00002 -0.00003 1.92600 A47 1.89900 0.00000 -0.00016 -0.00014 -0.00030 1.89870 A48 1.89567 0.00000 0.00000 0.00003 0.00003 1.89570 A49 2.00788 0.00001 0.00003 0.00005 0.00007 2.00795 A50 1.85855 0.00000 0.00009 0.00005 0.00014 1.85869 A51 1.90187 -0.00001 0.00009 0.00007 0.00016 1.90203 A52 1.89521 0.00000 -0.00003 -0.00006 -0.00010 1.89511 A53 1.93211 0.00000 -0.00005 -0.00001 -0.00006 1.93204 A54 1.89856 -0.00002 -0.00011 -0.00002 -0.00013 1.89843 A55 1.98566 0.00000 0.00004 -0.00006 -0.00002 1.98564 A56 1.86485 0.00000 -0.00005 -0.00006 -0.00011 1.86474 A57 1.89727 -0.00001 0.00001 0.00002 0.00004 1.89730 A58 1.88093 0.00002 0.00015 0.00013 0.00029 1.88122 A59 1.97922 -0.00001 -0.00015 -0.00028 -0.00043 1.97879 A60 1.84726 0.00002 -0.00004 0.00003 0.00000 1.84725 A61 1.90866 0.00000 -0.00010 0.00000 -0.00010 1.90856 A62 1.92625 0.00000 -0.00004 0.00019 0.00015 1.92640 A63 1.93663 0.00001 0.00018 0.00003 0.00021 1.93684 A64 1.86010 -0.00001 0.00016 0.00004 0.00021 1.86031 A65 1.87402 0.00001 -0.00004 0.00000 -0.00004 1.87398 A66 1.89576 0.00001 -0.00031 -0.00010 -0.00042 1.89534 A67 1.94113 -0.00001 0.00005 -0.00007 -0.00002 1.94110 A68 1.88624 0.00000 0.00018 0.00007 0.00025 1.88649 A69 1.92298 0.00000 0.00002 0.00008 0.00010 1.92308 A70 1.94154 0.00000 0.00010 0.00003 0.00012 1.94167 A71 1.90810 0.00001 -0.00003 -0.00006 -0.00009 1.90800 A72 1.91724 -0.00001 0.00004 0.00009 0.00013 1.91737 A73 1.91215 -0.00001 0.00000 -0.00001 -0.00001 1.91214 A74 1.88610 0.00000 0.00003 0.00002 0.00005 1.88615 A75 1.92806 0.00000 0.00019 -0.00007 0.00013 1.92819 A76 1.91203 0.00001 -0.00023 0.00003 -0.00020 1.91183 A77 1.89955 0.00005 -0.00034 0.00001 -0.00034 1.89921 A78 1.88093 -0.00004 0.00025 -0.00008 0.00016 1.88109 A79 1.90946 -0.00002 -0.00007 0.00002 -0.00005 1.90941 A80 1.94790 0.00003 -0.00002 0.00004 0.00002 1.94792 A81 1.93738 -0.00003 -0.00011 -0.00004 -0.00015 1.93723 A82 1.88756 0.00000 0.00031 0.00005 0.00036 1.88792 A83 1.93406 0.00007 0.00007 0.00026 0.00033 1.93439 A84 1.92544 -0.00005 0.00008 -0.00016 -0.00008 1.92536 A85 1.92668 0.00000 -0.00021 -0.00013 -0.00034 1.92633 A86 1.89138 0.00000 -0.00013 0.00004 -0.00009 1.89129 A87 1.89255 -0.00004 0.00006 -0.00003 0.00002 1.89257 A88 1.89266 0.00002 0.00013 0.00003 0.00016 1.89282 D1 3.01412 -0.00011 -0.00359 0.00207 -0.00152 3.01259 D2 -0.13621 0.00005 -0.00433 0.00148 -0.00285 -0.13906 D3 -2.97658 -0.00021 0.01052 0.00258 0.01309 -2.96349 D4 0.15505 -0.00002 0.00967 0.00191 0.01158 0.16663 D5 -1.09227 0.00000 0.00068 0.00017 0.00085 -1.09142 D6 0.99888 -0.00002 0.00078 0.00013 0.00091 0.99979 D7 3.04671 0.00002 0.00049 0.00012 0.00062 3.04733 D8 -2.51447 -0.00009 0.00293 -0.00079 0.00214 -2.51233 D9 1.69465 -0.00008 0.00236 -0.00078 0.00158 1.69623 D10 -0.49456 -0.00009 0.00270 -0.00093 0.00177 -0.49279 D11 0.59733 -0.00002 -0.00096 0.00052 -0.00043 0.59690 D12 2.60622 -0.00002 -0.00059 0.00052 -0.00007 2.60615 D13 -1.58588 -0.00002 -0.00045 0.00074 0.00029 -1.58559 D14 -1.42259 -0.00001 -0.00148 0.00045 -0.00103 -1.42361 D15 0.58630 -0.00001 -0.00111 0.00044 -0.00067 0.58563 D16 2.67739 -0.00001 -0.00097 0.00067 -0.00030 2.67709 D17 2.77125 0.00001 -0.00130 0.00076 -0.00054 2.77071 D18 -1.50305 0.00002 -0.00094 0.00075 -0.00018 -1.50323 D19 0.58804 0.00002 -0.00080 0.00098 0.00018 0.58822 D20 1.16601 -0.00004 0.00044 -0.00085 -0.00041 1.16560 D21 -0.93361 0.00002 0.00040 -0.00091 -0.00052 -0.93413 D22 -3.01368 0.00002 0.00026 -0.00087 -0.00060 -3.01428 D23 -1.01364 -0.00005 0.00085 -0.00069 0.00017 -1.01348 D24 -3.11325 0.00002 0.00080 -0.00075 0.00006 -3.11320 D25 1.08986 0.00001 0.00067 -0.00070 -0.00003 1.08983 D26 -3.02857 -0.00005 0.00065 -0.00067 -0.00003 -3.02860 D27 1.15500 0.00001 0.00060 -0.00073 -0.00013 1.15487 D28 -0.92507 0.00001 0.00047 -0.00069 -0.00022 -0.92529 D29 -3.07147 -0.00001 -0.00206 0.00001 -0.00205 -3.07352 D30 -0.97677 0.00000 -0.00212 0.00012 -0.00200 -0.97877 D31 1.11476 -0.00001 -0.00204 -0.00003 -0.00207 1.11268 D32 1.04992 0.00001 -0.00197 -0.00007 -0.00204 1.04788 D33 -3.13857 0.00002 -0.00203 0.00004 -0.00199 -3.14056 D34 -1.04704 0.00001 -0.00195 -0.00011 -0.00206 -1.04910 D35 -1.02243 -0.00001 -0.00225 0.00005 -0.00221 -1.02463 D36 1.07227 0.00001 -0.00231 0.00015 -0.00216 1.07011 D37 -3.11939 0.00000 -0.00223 0.00000 -0.00223 -3.12162 D38 -2.62552 -0.00025 -0.05540 -0.02255 -0.07795 -2.70347 D39 1.34467 -0.00007 0.03955 0.01939 0.05894 1.40361 D40 -1.75233 -0.00003 0.03909 0.02079 0.05988 -1.69246 D41 -3.09062 -0.00001 0.00059 0.00110 0.00169 -3.08893 D42 0.02121 -0.00003 0.00098 0.00174 0.00272 0.02394 D43 0.00403 -0.00006 0.00111 -0.00038 0.00072 0.00475 D44 3.11586 -0.00007 0.00149 0.00026 0.00175 3.11761 D45 2.57555 0.00001 -0.00047 -0.00099 -0.00146 2.57408 D46 0.46039 -0.00003 -0.00040 -0.00099 -0.00139 0.45900 D47 -1.58804 0.00000 -0.00087 -0.00101 -0.00189 -1.58992 D48 -0.51895 0.00005 -0.00092 0.00050 -0.00043 -0.51938 D49 -2.63411 0.00000 -0.00085 0.00049 -0.00036 -2.63447 D50 1.60065 0.00004 -0.00132 0.00047 -0.00085 1.59980 D51 -3.09038 -0.00001 -0.00009 -0.00101 -0.00110 -3.09148 D52 0.08187 0.00000 -0.00047 -0.00166 -0.00214 0.07973 D53 0.07339 0.00002 -0.00061 -0.00012 -0.00073 0.07266 D54 -3.03755 0.00003 -0.00099 -0.00077 -0.00176 -3.03931 D55 -1.24336 -0.00001 0.00072 0.00075 0.00147 -1.24189 D56 2.92574 0.00000 0.00088 0.00066 0.00154 2.92728 D57 0.92810 0.00000 0.00076 0.00059 0.00135 0.92945 D58 1.87706 -0.00003 0.00121 -0.00010 0.00111 1.87817 D59 -0.23703 -0.00003 0.00138 -0.00019 0.00119 -0.23584 D60 -2.23467 -0.00003 0.00126 -0.00026 0.00099 -2.23367 D61 2.48753 0.00001 0.00014 0.00048 0.00062 2.48815 D62 -1.75984 0.00001 0.00017 0.00050 0.00067 -1.75917 D63 0.38249 0.00001 0.00011 0.00042 0.00053 0.38302 D64 -0.63297 0.00004 -0.00035 0.00133 0.00097 -0.63200 D65 1.40284 0.00004 -0.00033 0.00136 0.00103 1.40387 D66 -2.73801 0.00004 -0.00039 0.00127 0.00089 -2.73713 D67 2.14172 0.00002 -0.00076 0.00064 -0.00012 2.14160 D68 0.13126 -0.00002 -0.00120 0.00046 -0.00073 0.13053 D69 -1.99360 0.00001 -0.00066 0.00056 -0.00010 -1.99370 D70 -1.02929 0.00001 -0.00038 0.00127 0.00089 -1.02840 D71 -3.03975 -0.00003 -0.00082 0.00109 0.00027 -3.03948 D72 1.11857 0.00000 -0.00028 0.00119 0.00091 1.11948 D73 2.77254 -0.00001 0.00091 0.00044 0.00135 2.77389 D74 0.76227 -0.00002 0.00090 0.00047 0.00137 0.76364 D75 -1.40546 -0.00002 0.00095 0.00055 0.00149 -1.40397 D76 -1.37439 0.00002 0.00095 0.00049 0.00143 -1.37295 D77 2.89853 0.00001 0.00093 0.00052 0.00145 2.89998 D78 0.73080 0.00001 0.00098 0.00059 0.00157 0.73237 D79 0.67689 0.00001 0.00133 0.00047 0.00180 0.67869 D80 -1.33337 0.00000 0.00132 0.00050 0.00182 -1.33156 D81 2.78208 0.00000 0.00136 0.00058 0.00194 2.78402 D82 -3.09011 0.00000 0.00001 -0.00059 -0.00058 -3.09069 D83 -1.07368 0.00000 0.00003 -0.00058 -0.00055 -1.07423 D84 1.05408 0.00001 0.00000 -0.00061 -0.00061 1.05347 D85 -0.99808 0.00000 0.00012 -0.00052 -0.00040 -0.99849 D86 1.01835 0.00001 0.00014 -0.00052 -0.00038 1.01797 D87 -3.13708 0.00001 0.00011 -0.00055 -0.00043 -3.13752 D88 1.03610 0.00000 0.00010 -0.00046 -0.00036 1.03574 D89 3.05254 0.00000 0.00012 -0.00046 -0.00034 3.05220 D90 -1.10290 0.00001 0.00009 -0.00048 -0.00039 -1.10329 D91 1.12354 -0.00001 -0.00074 -0.00044 -0.00118 1.12236 D92 -3.11563 -0.00002 -0.00090 -0.00053 -0.00142 -3.11706 D93 -1.01894 0.00000 -0.00075 -0.00041 -0.00116 -1.02011 D94 -1.01392 0.00000 -0.00062 -0.00035 -0.00096 -1.01488 D95 1.03010 -0.00001 -0.00077 -0.00044 -0.00121 1.02889 D96 3.12679 0.00000 -0.00063 -0.00032 -0.00095 3.12584 D97 -3.03165 0.00000 -0.00075 -0.00041 -0.00116 -3.03281 D98 -0.98763 -0.00001 -0.00091 -0.00050 -0.00141 -0.98904 D99 1.10906 0.00001 -0.00076 -0.00039 -0.00115 1.10791 D100 1.39367 0.00000 0.00024 0.00072 0.00096 1.39463 D101 -2.82046 0.00001 0.00006 0.00071 0.00077 -2.81969 D102 -0.76255 0.00000 0.00035 0.00090 0.00125 -0.76130 D103 -0.76781 0.00000 0.00027 0.00076 0.00102 -0.76678 D104 1.30124 0.00001 0.00009 0.00075 0.00084 1.30208 D105 -2.92403 0.00000 0.00038 0.00094 0.00132 -2.92271 D106 -2.78291 -0.00001 0.00024 0.00074 0.00098 -2.78193 D107 -0.71386 0.00000 0.00006 0.00073 0.00080 -0.71306 D108 1.34406 -0.00001 0.00035 0.00092 0.00127 1.34533 D109 -2.98430 0.00000 -0.00034 -0.00014 -0.00048 -2.98478 D110 1.23200 0.00000 -0.00038 -0.00018 -0.00056 1.23144 D111 -0.86913 0.00000 -0.00012 -0.00027 -0.00039 -0.86952 D112 1.22294 0.00000 -0.00034 -0.00015 -0.00048 1.22245 D113 -0.84395 0.00000 -0.00038 -0.00019 -0.00056 -0.84451 D114 -2.94508 0.00000 -0.00012 -0.00027 -0.00039 -2.94547 D115 -0.86855 0.00001 -0.00064 -0.00031 -0.00094 -0.86949 D116 -2.93543 0.00001 -0.00068 -0.00035 -0.00102 -2.93646 D117 1.24662 0.00001 -0.00042 -0.00043 -0.00085 1.24577 D118 0.91993 0.00000 0.00036 -0.00016 0.00020 0.92013 D119 2.99358 0.00000 0.00043 -0.00023 0.00020 2.99378 D120 -1.18254 0.00000 0.00073 -0.00017 0.00057 -1.18197 D121 3.02300 0.00000 0.00044 -0.00028 0.00016 3.02316 D122 -1.18654 0.00000 0.00051 -0.00035 0.00016 -1.18638 D123 0.92053 0.00000 0.00082 -0.00029 0.00053 0.92106 D124 -1.18437 0.00001 0.00045 -0.00027 0.00018 -1.18420 D125 0.88928 0.00001 0.00052 -0.00035 0.00018 0.88945 D126 2.99634 0.00001 0.00083 -0.00028 0.00054 2.99689 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.068271 0.001800 NO RMS Displacement 0.016782 0.001200 NO Predicted change in Energy=-5.480115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812448 -1.131020 -1.307440 2 8 0 -3.403842 1.039976 0.491904 3 8 0 -3.042122 -1.741174 -1.344042 4 8 0 -1.226763 -1.060922 -2.397468 5 6 0 -3.746760 -2.024534 -0.127419 6 1 0 -4.242367 -2.977895 -0.327585 7 6 0 -4.799437 -0.976533 0.244851 8 1 0 -5.251711 -0.576745 -0.672774 9 1 0 -5.595830 -1.503992 0.786603 10 6 0 -4.337345 0.181619 1.137399 11 1 0 -3.862330 -0.249404 2.034760 12 8 0 -1.409312 -0.696697 -0.183310 13 1 0 0.011068 0.301048 -0.252680 14 1 0 -2.609288 0.502977 0.287589 15 7 0 0.872053 0.876191 -0.223298 16 7 0 3.182750 0.923816 -0.312802 17 6 0 2.030394 0.268125 -0.394987 18 6 0 2.007026 -1.212327 -0.652021 19 1 0 2.511801 -1.419884 -1.603257 20 1 0 0.962789 -1.503405 -0.781619 21 6 0 2.651115 -2.028976 0.484517 22 1 0 2.264991 -3.050841 0.410900 23 1 0 2.310767 -1.633944 1.450255 24 6 0 4.180118 -2.078519 0.438727 25 1 0 4.536913 -2.721185 1.251511 26 1 0 4.487501 -2.561873 -0.499084 27 6 0 4.875648 -0.718953 0.537388 28 1 0 4.680613 -0.253192 1.512093 29 1 0 5.958795 -0.871165 0.469267 30 6 0 4.471365 0.261869 -0.564773 31 1 0 5.206815 1.063716 -0.648294 32 1 0 4.439227 -0.235664 -1.539755 33 6 0 3.232110 2.344807 0.063232 34 1 0 4.117555 2.486454 0.687843 35 1 0 3.358211 2.942941 -0.846571 36 6 0 1.981743 2.756373 0.824457 37 1 0 1.974672 3.841744 0.947998 38 1 0 1.985910 2.301085 1.820663 39 6 0 0.748159 2.299781 0.061811 40 1 0 -0.162278 2.444638 0.646327 41 1 0 0.641626 2.851605 -0.879123 42 6 0 -5.511569 1.044852 1.574549 43 1 0 -6.239060 0.454532 2.141868 44 1 0 -5.163740 1.866633 2.209555 45 1 0 -6.017821 1.472085 0.700150 46 1 0 -3.029431 -2.170996 0.685719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.237808 0.000000 3 O 1.373217 3.352064 0.000000 4 O 1.239396 4.183529 2.206349 0.000000 5 C 2.435648 3.145215 1.434218 3.525913 0.000000 6 H 3.205553 4.185448 2.000813 4.129537 1.092973 7 C 3.369803 2.464757 2.489460 4.444431 1.531345 8 H 3.540982 2.717514 2.586268 4.405588 2.158329 9 H 4.340288 3.370969 3.334265 5.424331 2.127312 10 C 3.751715 1.422979 3.395921 4.869796 2.610682 11 H 4.018653 2.062309 3.783441 5.220098 2.799904 12 O 1.270757 2.729487 2.259269 2.251329 2.688854 13 H 2.547263 3.572398 3.831932 2.826182 4.421006 14 H 2.418474 0.980525 2.808163 3.400983 2.802568 15 N 3.522897 4.338388 4.840189 3.589492 5.454982 16 N 5.492146 6.636584 6.849428 5.265817 7.532944 17 C 4.190180 5.559968 5.537906 4.047884 6.221204 18 C 3.876154 5.971510 5.123716 3.677894 5.834462 19 H 4.343970 6.740582 5.569244 3.838813 6.458582 20 H 2.849052 5.211344 4.051193 2.756972 4.783242 21 C 4.892937 6.788301 5.986602 4.927566 6.427075 22 H 4.823268 6.991210 5.741123 4.902964 6.122438 23 H 4.985852 6.381618 6.039290 5.258084 6.271783 24 C 6.313296 8.200262 7.446665 6.189820 7.947253 25 H 7.027890 8.819236 8.070879 7.020789 8.426507 26 H 6.510771 8.730903 7.621202 6.205605 8.260141 27 C 6.950094 8.464387 8.202182 6.780099 8.745995 28 H 7.133035 8.250544 8.367331 7.129810 8.766200 29 H 7.975991 9.555728 9.222880 7.738632 9.792042 30 C 6.479043 7.983790 7.814853 6.130026 8.541458 31 H 7.383861 8.685853 8.740506 6.997473 9.485521 32 H 6.319737 8.201745 7.633836 5.789660 8.497361 33 C 6.277553 6.776592 7.618506 6.126628 8.236025 34 H 7.227185 7.661730 8.559344 7.117918 9.102808 35 H 6.598884 7.151094 7.946865 6.281575 8.699057 36 C 5.835469 5.662256 7.083046 5.936923 7.521894 37 H 6.645123 6.081639 7.847970 6.743698 8.264655 38 H 5.999325 5.692576 7.185841 6.278295 7.441069 39 C 4.494658 4.360183 5.715940 4.608980 6.240177 40 H 4.396089 3.536193 5.456747 4.763063 5.781063 41 H 4.697578 4.639777 5.905910 4.593922 6.603009 42 C 5.169504 2.369527 4.730569 6.210537 3.928406 43 H 5.831518 3.332205 5.214701 6.930029 4.184136 44 H 5.708444 2.594403 5.490499 6.730158 4.755045 45 H 5.337765 2.657625 4.833067 6.242243 4.250756 46 H 2.556420 3.238532 2.074810 3.740043 1.094168 6 7 8 9 10 6 H 0.000000 7 C 2.154868 0.000000 8 H 2.627442 1.098370 0.000000 9 H 2.290342 1.098157 1.762947 0.000000 10 C 3.483923 1.533455 2.165157 2.132633 0.000000 11 H 3.629017 2.147245 3.060763 2.477278 1.103031 12 O 3.640176 3.428494 3.875306 4.372572 3.330028 13 H 5.371106 5.002070 5.351994 5.981268 4.566757 14 H 3.893823 2.643393 3.011727 3.632681 1.952339 15 N 6.404854 5.984776 6.309797 6.965534 5.428789 16 N 8.387845 8.224209 8.574463 9.174225 7.694529 17 C 7.063195 6.971739 7.336213 7.918070 6.550098 18 C 6.502108 6.869346 7.286540 7.743263 6.737667 19 H 7.047945 7.554221 7.864401 8.452939 7.548960 20 H 5.428988 5.876604 6.284151 6.743500 5.883311 21 C 7.005716 7.528333 8.118064 8.269157 7.358774 22 H 6.549534 7.364541 7.987260 8.020374 7.386978 23 H 6.921741 7.241560 7.925655 7.935464 6.898662 24 C 8.504962 9.048998 9.615101 9.798992 8.839884 25 H 8.923856 9.551157 10.203855 10.216172 9.337652 26 H 8.741458 9.450606 9.940984 10.219866 9.385240 27 C 9.433409 9.682932 10.200398 10.503820 9.276329 28 H 9.509364 9.591687 10.174940 10.377673 9.036206 29 H 10.446865 10.761088 11.272373 11.576291 10.371367 30 C 9.299541 9.388126 9.759773 10.309845 8.972024 31 H 10.282243 10.251117 10.586430 11.195945 9.749759 32 H 9.184731 9.438571 9.735619 10.378967 9.185287 33 C 9.184318 8.693102 9.002910 9.657589 7.945430 34 H 10.038850 9.576078 9.950760 10.501583 8.774948 35 H 9.648546 9.115958 9.303180 10.130020 8.413240 36 C 8.540994 7.762405 8.103965 8.693201 6.830679 37 H 9.315909 8.342587 8.623837 9.269057 7.298900 38 H 8.442395 7.698499 8.178159 8.545798 6.703920 39 C 7.273984 6.445429 6.694211 7.432375 5.613007 40 H 6.855618 5.776576 6.063919 6.718246 4.774263 41 H 7.625003 6.747083 6.821114 7.787922 5.998779 42 C 4.627254 2.522148 2.783444 2.669188 1.521537 43 H 4.676167 2.778334 3.156041 2.467044 2.167940 44 H 5.545760 3.475107 3.779636 3.684101 2.161416 45 H 4.900081 2.772632 2.582546 3.007089 2.163444 46 H 1.774566 2.180373 3.053795 2.653577 2.729368 11 12 13 14 15 11 H 0.000000 12 O 3.337245 0.000000 13 H 4.531952 1.737178 0.000000 14 H 2.277893 1.760939 2.683082 0.000000 15 N 5.364715 2.771318 1.035832 3.538365 0.000000 16 N 7.518022 4.871331 3.232805 5.838260 2.312921 17 C 6.394975 3.578724 2.024602 4.695499 1.319461 18 C 6.526512 3.486679 2.536460 5.013531 2.415342 19 H 7.432008 4.232538 3.322549 5.787766 3.140863 20 H 5.725931 2.575968 2.107510 4.234206 2.445901 21 C 6.927850 4.325278 3.597543 5.841353 3.479376 22 H 6.930299 4.404042 4.093369 6.033525 4.214744 23 H 6.353403 4.169647 3.454388 5.488639 3.342373 24 C 8.400831 5.791208 4.849883 7.265191 4.484628 25 H 8.790363 6.443202 5.646216 7.898895 5.342974 26 H 9.027046 6.192818 5.319350 7.770236 4.996780 27 C 8.877773 6.326185 5.032767 7.588133 4.376288 28 H 8.558918 6.337056 5.022575 7.430602 4.334999 29 H 9.964530 7.399006 6.104977 8.679476 5.422900 30 C 8.744682 5.970488 4.471375 7.135846 3.667295 31 H 9.548427 6.862099 5.266305 7.891880 4.359582 32 H 9.038429 6.021454 4.642544 7.318903 3.961567 33 C 7.806916 5.554667 3.827775 6.128997 2.794423 34 H 8.542697 6.437206 4.745927 7.024585 3.735828 35 H 8.404127 6.034580 4.305308 6.546051 3.292553 36 C 6.682269 4.943536 3.327523 5.142333 2.421629 37 H 7.210349 5.773097 4.223020 5.709307 3.373752 38 H 6.383788 4.952791 3.492693 5.167141 2.729245 39 C 5.625609 3.700493 2.153403 3.814699 1.457136 40 H 4.782885 3.480140 2.330931 3.144296 2.070293 41 H 6.196176 4.157037 2.700996 4.176807 2.094150 42 C 2.146364 4.790780 5.864429 3.220734 6.634103 43 H 2.481097 5.482540 6.694887 4.076266 7.505980 44 H 2.490348 5.137333 5.940732 3.475448 6.582594 45 H 3.064449 5.169378 6.215039 3.567559 6.976977 46 H 2.491215 2.356598 4.029420 2.735902 5.033214 16 17 18 19 20 16 N 0.000000 17 C 1.328387 0.000000 18 C 2.461809 1.502781 0.000000 19 H 2.758329 2.130972 1.096689 0.000000 20 H 3.322562 2.104182 1.091767 1.755421 0.000000 21 C 3.104405 2.536827 1.540611 2.179266 2.174804 22 H 4.142937 3.423452 2.139271 2.603414 2.347848 23 H 3.226586 2.664844 2.165545 3.067601 2.610622 24 C 3.251700 3.289853 2.581152 2.717863 3.488726 25 H 4.191284 4.234332 3.507194 3.734188 4.288469 26 H 3.726541 3.749280 2.827971 2.535100 3.691040 27 C 2.507471 3.152636 3.144376 3.265186 4.203048 28 H 2.638026 3.306416 3.570909 3.971186 4.543827 29 H 3.397059 4.180580 4.121911 4.059337 5.188884 30 C 1.470439 2.446878 2.872949 2.783278 3.933615 31 H 2.056445 3.284324 3.926708 3.787258 4.961819 32 H 2.104410 2.714180 2.767227 2.263047 3.777243 33 C 1.470732 2.442682 3.829571 4.179584 4.546683 34 H 2.077736 3.232607 4.464364 4.804899 5.294416 35 H 2.095844 3.020210 4.373763 4.508129 5.050966 36 C 2.468611 2.771424 4.234526 4.859617 4.665132 37 H 3.400496 3.818045 5.301391 5.872149 5.708423 38 H 2.807307 3.007327 4.296357 5.083837 4.721524 39 C 2.821498 2.445490 3.798580 4.440585 3.901495 40 H 3.797636 3.260269 4.445782 5.210168 4.346475 41 H 3.239507 2.972782 4.293185 4.718850 4.367925 42 C 8.897636 7.833491 8.159764 8.974844 7.345913 43 H 9.747623 8.651835 8.864659 9.701390 8.015418 44 H 8.770125 7.816293 8.311949 9.178925 7.605171 45 H 9.272389 8.211127 8.569283 9.296430 7.731629 46 H 7.011855 5.720058 5.298537 6.042254 4.305412 21 22 23 24 25 21 C 0.000000 22 H 1.094861 0.000000 23 H 1.097514 1.757827 0.000000 24 C 1.530490 2.147998 2.171476 0.000000 25 H 2.150271 2.444776 2.485421 1.095874 0.000000 26 H 2.150294 2.450859 3.065803 1.098911 1.758523 27 C 2.582150 3.502746 2.872133 1.530332 2.152590 28 H 2.885859 3.856773 2.743441 2.175874 2.485868 29 H 3.504498 4.289357 3.853865 2.149960 2.460940 30 C 3.108423 4.098058 3.510361 2.563056 3.493107 31 H 4.168885 5.167766 4.479773 3.479851 4.287598 32 H 3.242066 4.056794 3.927555 2.716182 3.738786 33 C 4.432269 5.492650 4.313138 4.539331 5.364586 34 H 4.751935 5.845539 4.563270 4.572193 5.254815 35 H 5.195357 6.221076 5.226894 5.248103 6.154153 36 C 4.843881 5.828808 4.446882 5.325206 6.059283 37 H 5.927709 6.919573 5.508936 6.338207 7.051895 38 H 4.580089 5.541520 3.965752 5.089718 5.661691 39 C 4.747427 5.572415 4.454628 5.575834 6.401573 40 H 5.287209 6.012267 4.837053 6.273631 7.009591 41 H 5.451388 6.256065 5.322799 6.209974 7.125226 42 C 8.790108 8.865871 8.269240 10.245698 10.735892 43 H 9.378158 9.359636 8.828342 10.857086 11.269406 44 H 8.900757 9.088606 8.288476 10.296006 10.773513 45 H 9.351705 9.441690 8.920508 10.801532 11.370573 46 H 5.685882 5.374064 5.421316 7.214372 7.607391 26 27 28 29 30 26 H 0.000000 27 C 2.149718 0.000000 28 H 3.067920 1.097734 0.000000 29 H 2.441496 1.095909 1.761569 0.000000 30 C 2.824553 1.529776 2.149987 2.136692 0.000000 31 H 3.699267 2.166431 2.584261 2.357579 1.091247 32 H 2.548839 2.176822 3.061429 2.597906 1.095062 33 C 5.095853 3.508940 3.308618 4.235817 2.503752 34 H 5.199160 3.297267 2.915833 3.835563 2.577403 35 H 5.630189 4.198503 4.186563 4.800195 2.916619 36 C 6.026137 4.531554 4.100515 5.394639 3.788235 37 H 7.029557 5.420721 4.940528 6.189824 4.619249 38 H 5.940333 4.372415 3.725718 5.260538 4.003274 39 C 6.158975 5.135669 4.907666 6.113236 4.290450 40 H 6.928027 5.949863 5.610831 6.963722 5.263259 41 H 6.651386 5.716846 5.627708 6.629439 4.633838 42 C 10.830042 10.586830 10.274696 11.681695 10.239567 43 H 11.451308 11.291065 10.960692 12.383164 11.048812 44 H 10.958779 10.500986 10.094127 11.585980 10.154183 45 H 11.316924 11.112822 10.867030 12.205878 10.634270 46 H 7.619764 8.038700 7.987844 9.084306 7.984016 31 32 33 34 35 31 H 0.000000 32 H 1.752792 0.000000 33 C 2.459049 3.268872 0.000000 34 H 2.235158 3.532080 1.092802 0.000000 35 H 2.643509 3.428211 1.096087 1.771838 0.000000 36 C 3.928762 4.536629 1.520614 2.157131 2.172971 37 H 4.551081 5.374774 2.145876 2.548812 2.437725 38 H 4.242766 4.873015 2.154876 2.421065 3.067462 39 C 4.680996 4.755784 2.484360 3.432142 2.837461 40 H 5.692991 5.756459 3.445553 4.280239 3.856279 41 H 4.908236 4.938566 2.802763 3.830248 2.718314 42 C 10.946467 10.505092 8.968047 9.776732 9.388160 43 H 11.796787 11.316207 9.879116 10.653750 10.355219 44 H 10.787048 10.521120 8.679035 9.425616 9.117126 45 H 11.312716 10.829748 9.312816 10.186018 9.615911 46 H 8.948671 8.029888 7.745119 8.530607 8.324796 36 37 38 39 40 36 C 0.000000 37 H 1.092402 0.000000 38 H 1.095322 1.770677 0.000000 39 C 1.520472 2.160396 2.150718 0.000000 40 H 2.173876 2.570888 2.452423 1.091575 0.000000 41 H 2.169601 2.468959 3.065781 1.096000 1.771690 42 C 7.722802 8.016169 7.605976 6.561052 5.606773 43 H 8.638036 8.964593 8.435820 7.520160 6.566921 44 H 7.332671 7.513289 7.173387 6.304837 5.271849 45 H 8.102955 8.340064 8.124192 6.846243 5.936004 46 H 7.029231 7.827061 6.814782 5.886195 5.433801 41 42 43 44 45 41 H 0.000000 42 C 6.866344 0.000000 43 H 7.887725 1.095250 0.000000 44 H 6.649239 1.095235 1.776210 0.000000 45 H 6.981792 1.096993 1.778458 1.778602 0.000000 46 H 6.414976 4.158450 4.394939 4.814540 4.711977 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828978 -1.278872 0.986193 2 8 0 3.337320 1.391860 -0.050865 3 8 0 3.091252 -1.812825 0.900857 4 8 0 1.210526 -1.552695 2.024770 5 6 0 3.844536 -1.700973 -0.314476 6 1 0 4.390217 -2.646201 -0.372497 7 6 0 4.842917 -0.539903 -0.327455 8 1 0 5.245345 -0.397937 0.684628 9 1 0 5.683768 -0.850375 -0.961904 10 6 0 4.337482 0.801201 -0.872856 11 1 0 3.913662 0.622430 -1.875399 12 8 0 1.431703 -0.561161 0.015684 13 1 0 -0.046790 0.303955 0.304505 14 1 0 2.570762 0.780514 -0.042253 15 7 0 -0.939284 0.820439 0.402732 16 7 0 -3.250314 0.726953 0.402137 17 6 0 -2.063736 0.132577 0.344165 18 6 0 -1.959538 -1.356469 0.170290 19 1 0 -2.476961 -1.852252 1.000471 20 1 0 -0.903799 -1.620844 0.256753 21 6 0 -2.522617 -1.844040 -1.178302 22 1 0 -2.078650 -2.823952 -1.381737 23 1 0 -2.180005 -1.172787 -1.976158 24 6 0 -4.046658 -1.979613 -1.214616 25 1 0 -4.342260 -2.379315 -2.191241 26 1 0 -4.350366 -2.725762 -0.467202 27 6 0 -4.818738 -0.684584 -0.952492 28 1 0 -4.625083 0.049781 -1.745100 29 1 0 -5.892393 -0.902906 -0.977351 30 6 0 -4.503761 -0.041850 0.399505 31 1 0 -5.287544 0.665388 0.675763 32 1 0 -4.468850 -0.795544 1.193159 33 6 0 -3.373658 2.191905 0.444008 34 1 0 -4.248511 2.462845 -0.152180 35 1 0 -3.559932 2.497510 1.480017 36 6 0 -2.129559 2.865083 -0.113949 37 1 0 -2.183577 3.939359 0.076726 38 1 0 -2.079390 2.714511 -1.197712 39 6 0 -0.892389 2.270345 0.539911 40 1 0 0.023506 2.621029 0.060647 41 1 0 -0.844631 2.534142 1.602618 42 6 0 5.469900 1.810021 -0.995270 43 1 0 6.246432 1.443338 -1.675060 44 1 0 5.091406 2.761122 -1.384744 45 1 0 5.925746 1.993276 -0.014446 46 1 0 3.159713 -1.643474 -1.165896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5642223 0.1510971 0.1321509 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.4707015002 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.4337593316 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01748 SCF Done: E(RwB97XD) = -959.373426049 A.U. after 11 cycles Convg = 0.4375D-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 6 -0.000077733 0.000503786 -0.000650388 2 8 0.000065330 -0.000155922 0.000001267 3 8 0.000109357 -0.000297468 0.000372528 4 8 -0.000173353 -0.000110926 0.000369450 5 6 0.000017209 0.000123458 -0.000013790 6 1 -0.000041532 0.000085113 -0.000019522 7 6 0.000136699 0.000196942 -0.000099279 8 1 0.000027963 -0.000091662 0.000165640 9 1 0.000060335 0.000009016 -0.000042655 10 6 0.000099435 -0.000055456 -0.000005764 11 1 -0.000020160 0.000093595 -0.000182237 12 8 -0.000056465 0.000642555 0.000457339 13 1 0.000173636 -0.001563280 -0.000762450 14 1 -0.000173650 -0.000076274 0.000110899 15 7 0.000103844 0.000745428 0.000208666 16 7 0.000189708 0.000109368 -0.000108665 17 6 -0.000473769 0.000186042 0.000045720 18 6 0.000007391 -0.000030096 -0.000053962 19 1 -0.000074394 -0.000019840 0.000091155 20 1 0.000169450 0.000030438 0.000055623 21 6 -0.000028008 -0.000008638 0.000000907 22 1 0.000023196 0.000045512 0.000005293 23 1 0.000013245 -0.000007394 -0.000024009 24 6 -0.000007971 0.000008554 -0.000061272 25 1 0.000021511 0.000002466 -0.000001636 26 1 -0.000007867 0.000005124 0.000012844 27 6 0.000024459 -0.000004097 0.000002806 28 1 -0.000002049 -0.000010250 -0.000034030 29 1 -0.000014974 -0.000021489 0.000002334 30 6 -0.000000758 -0.000012732 0.000101151 31 1 0.000001079 -0.000032252 -0.000039430 32 1 0.000004750 0.000004729 0.000017423 33 6 -0.000009414 -0.000107008 0.000028997 34 1 -0.000000805 0.000001902 -0.000039013 35 1 -0.000017784 0.000011504 0.000050627 36 6 -0.000022623 0.000049412 -0.000011718 37 1 -0.000017843 -0.000030448 -0.000007151 38 1 0.000040243 0.000013981 -0.000041637 39 6 0.000044698 -0.000036953 0.000128652 40 1 0.000023842 -0.000011833 -0.000043479 41 1 -0.000024103 -0.000041166 0.000066174 42 6 -0.000133261 0.000098523 0.000067643 43 1 0.000102881 0.000105956 -0.000102900 44 1 -0.000067581 -0.000216792 -0.000189473 45 1 0.000093935 -0.000113720 0.000231948 46 1 -0.000108102 -0.000017709 -0.000060626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563280 RMS 0.000214544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484130 RMS 0.000092639 Search for a local minimum. Step number 22 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.90D-06 DEPred=-5.48D-06 R= 1.62D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.7223D-01 3.5157D-01 Trust test= 1.62D+00 RLast= 1.17D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00033 0.00419 0.00507 0.00562 0.00590 Eigenvalues --- 0.00633 0.00742 0.00763 0.00906 0.01061 Eigenvalues --- 0.01209 0.01366 0.01560 0.01628 0.01780 Eigenvalues --- 0.01891 0.02132 0.02672 0.03012 0.03497 Eigenvalues --- 0.03650 0.03701 0.03848 0.04093 0.04490 Eigenvalues --- 0.04568 0.04670 0.04733 0.04770 0.04771 Eigenvalues --- 0.04981 0.05132 0.05237 0.05326 0.05588 Eigenvalues --- 0.05669 0.05722 0.05747 0.05873 0.05963 Eigenvalues --- 0.06123 0.06249 0.06467 0.07221 0.07323 Eigenvalues --- 0.07749 0.07859 0.08112 0.08518 0.08602 Eigenvalues --- 0.08730 0.08983 0.09054 0.09087 0.09318 Eigenvalues --- 0.09525 0.09618 0.09836 0.10314 0.10719 Eigenvalues --- 0.11909 0.12079 0.12451 0.12647 0.12752 Eigenvalues --- 0.14033 0.14250 0.15527 0.15999 0.16071 Eigenvalues --- 0.16150 0.16491 0.17101 0.17884 0.19568 Eigenvalues --- 0.19835 0.20386 0.20963 0.22082 0.22900 Eigenvalues --- 0.23634 0.24215 0.25177 0.26081 0.27435 Eigenvalues --- 0.27804 0.28807 0.28979 0.29078 0.29200 Eigenvalues --- 0.29533 0.29824 0.30343 0.31430 0.31660 Eigenvalues --- 0.33393 0.33799 0.33843 0.33923 0.33937 Eigenvalues --- 0.33945 0.33957 0.33979 0.34121 0.34131 Eigenvalues --- 0.34139 0.34147 0.34167 0.34206 0.34233 Eigenvalues --- 0.34244 0.34271 0.34289 0.34461 0.34506 Eigenvalues --- 0.34539 0.34599 0.34632 0.34645 0.34833 Eigenvalues --- 0.35323 0.36765 0.40550 0.42617 0.46545 Eigenvalues --- 0.50865 0.51563 0.54139 0.58998 0.71140 Eigenvalues --- 0.80141 1.185381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.74554146D-06. DIIS coeffs: 1.47978 -0.11344 -1.21703 0.61410 0.23659 Iteration 1 RMS(Cart)= 0.01305993 RMS(Int)= 0.00034251 Iteration 2 RMS(Cart)= 0.00023138 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59500 0.00001 0.00055 -0.00003 0.00053 2.59553 R2 2.34212 -0.00041 0.00018 -0.00005 0.00013 2.34225 R3 2.40138 0.00013 -0.00090 0.00029 -0.00061 2.40077 R4 2.68904 -0.00027 -0.00020 -0.00005 -0.00025 2.68879 R5 1.85292 -0.00016 -0.00022 0.00015 -0.00007 1.85285 R6 2.71028 -0.00020 -0.00044 -0.00003 -0.00047 2.70981 R7 2.06542 -0.00005 -0.00005 0.00005 0.00000 2.06542 R8 2.89382 -0.00026 0.00003 0.00008 0.00012 2.89394 R9 2.06768 -0.00012 -0.00013 0.00013 0.00000 2.06767 R10 2.07562 -0.00018 -0.00017 0.00009 -0.00008 2.07554 R11 2.07522 -0.00007 -0.00020 0.00007 -0.00012 2.07509 R12 2.89781 -0.00032 -0.00014 0.00001 -0.00012 2.89769 R13 2.08443 -0.00020 -0.00014 0.00008 -0.00006 2.08436 R14 2.87529 -0.00007 -0.00006 0.00004 -0.00002 2.87527 R15 3.28279 -0.00028 -0.00138 0.00113 -0.00024 3.28255 R16 3.32769 -0.00004 -0.00164 -0.00021 -0.00185 3.32584 R17 1.95744 0.00046 -0.00013 -0.00005 -0.00018 1.95726 R18 2.49342 -0.00023 0.00013 -0.00004 0.00009 2.49351 R19 2.75359 -0.00004 -0.00022 0.00003 -0.00019 2.75340 R20 2.51029 0.00019 -0.00028 0.00008 -0.00020 2.51009 R21 2.77873 0.00002 0.00013 0.00001 0.00013 2.77886 R22 2.77928 -0.00007 0.00024 -0.00002 0.00023 2.77951 R23 2.83984 0.00001 0.00011 0.00012 0.00023 2.84008 R24 2.07244 -0.00011 -0.00009 0.00002 -0.00008 2.07236 R25 2.06314 -0.00018 0.00006 -0.00005 0.00001 2.06315 R26 2.91133 -0.00002 0.00006 0.00000 0.00006 2.91140 R27 2.06899 -0.00005 -0.00004 0.00000 -0.00004 2.06895 R28 2.07400 -0.00002 -0.00007 0.00003 -0.00004 2.07397 R29 2.89221 -0.00001 0.00005 -0.00005 0.00000 2.89221 R30 2.07090 0.00001 -0.00005 0.00001 -0.00004 2.07086 R31 2.07664 -0.00002 -0.00003 0.00003 0.00000 2.07664 R32 2.89191 -0.00005 -0.00001 -0.00003 -0.00004 2.89187 R33 2.07442 -0.00003 -0.00002 -0.00001 -0.00003 2.07438 R34 2.07097 -0.00001 -0.00002 -0.00002 -0.00004 2.07093 R35 2.89086 -0.00002 -0.00015 0.00005 -0.00010 2.89076 R36 2.06216 -0.00002 -0.00006 0.00001 -0.00005 2.06211 R37 2.06937 -0.00002 -0.00007 -0.00001 -0.00008 2.06929 R38 2.06510 -0.00002 -0.00005 -0.00001 -0.00006 2.06504 R39 2.07130 -0.00004 -0.00002 0.00002 0.00000 2.07130 R40 2.87354 -0.00002 -0.00006 0.00006 0.00000 2.87355 R41 2.06434 -0.00003 -0.00005 0.00001 -0.00004 2.06430 R42 2.06986 -0.00004 -0.00007 0.00003 -0.00005 2.06981 R43 2.87328 -0.00004 0.00012 -0.00003 0.00008 2.87336 R44 2.06278 -0.00004 -0.00007 0.00001 -0.00007 2.06271 R45 2.07114 -0.00008 -0.00007 0.00003 -0.00004 2.07110 R46 2.06972 -0.00018 -0.00017 0.00006 -0.00011 2.06961 R47 2.06969 -0.00030 -0.00033 0.00014 -0.00019 2.06951 R48 2.07302 -0.00027 -0.00029 0.00012 -0.00018 2.07284 A1 2.00959 -0.00009 -0.00026 -0.00011 -0.00037 2.00922 A2 2.04825 0.00015 -0.00001 -0.00020 -0.00021 2.04804 A3 2.22529 -0.00005 0.00027 0.00031 0.00058 2.22587 A4 1.87105 -0.00033 0.00098 -0.00063 0.00035 1.87140 A5 2.10032 0.00048 0.00002 0.00004 0.00006 2.10039 A6 1.81292 0.00000 0.00015 0.00001 0.00016 1.81308 A7 1.99187 -0.00005 0.00013 0.00001 0.00015 1.99201 A8 1.91214 0.00007 0.00018 -0.00010 0.00008 1.91222 A9 1.90685 -0.00003 -0.00004 0.00004 0.00000 1.90684 A10 1.89296 0.00002 -0.00047 0.00007 -0.00040 1.89256 A11 1.94079 0.00000 0.00001 -0.00001 0.00000 1.94079 A12 1.90610 0.00002 -0.00008 -0.00010 -0.00019 1.90592 A13 1.86475 0.00001 0.00022 0.00005 0.00027 1.86502 A14 2.03893 -0.00009 -0.00014 0.00003 -0.00011 2.03882 A15 1.86330 -0.00003 0.00008 -0.00004 0.00005 1.86335 A16 1.91288 0.00005 -0.00016 0.00019 0.00003 1.91291 A17 1.86936 0.00003 0.00012 -0.00015 -0.00003 1.86933 A18 1.97060 -0.00009 0.00021 -0.00016 0.00005 1.97064 A19 1.89889 -0.00007 -0.00008 -0.00004 -0.00012 1.89877 A20 1.86960 0.00018 -0.00044 0.00011 -0.00034 1.86926 A21 1.88406 0.00006 0.00020 0.00001 0.00021 1.88428 A22 1.94246 -0.00008 0.00010 0.00008 0.00018 1.94264 A23 1.89685 0.00001 0.00001 0.00000 0.00001 1.89686 A24 2.00464 -0.00018 0.00197 -0.00063 0.00134 2.00598 A25 3.06937 -0.00028 -0.00378 -0.00323 -0.00700 3.06237 A26 2.06023 0.00017 -0.00051 -0.00023 -0.00074 2.05949 A27 2.06842 -0.00013 0.00040 0.00017 0.00057 2.06899 A28 2.15357 -0.00004 0.00011 0.00005 0.00016 2.15372 A29 2.12635 0.00003 0.00003 0.00009 0.00012 2.12647 A30 2.11980 -0.00005 -0.00016 -0.00011 -0.00027 2.11953 A31 2.03683 0.00002 0.00011 0.00002 0.00013 2.03695 A32 2.12473 0.00006 0.00000 0.00006 0.00006 2.12479 A33 2.05172 0.00004 -0.00051 -0.00009 -0.00060 2.05113 A34 2.10637 -0.00010 0.00051 0.00003 0.00054 2.10691 A35 1.90460 0.00003 0.00032 0.00012 0.00044 1.90505 A36 1.87321 -0.00002 -0.00022 0.00002 -0.00021 1.87300 A37 1.97091 0.00004 -0.00004 0.00019 0.00015 1.97106 A38 1.86170 0.00001 0.00091 -0.00002 0.00089 1.86258 A39 1.92530 -0.00004 -0.00005 0.00015 0.00010 1.92540 A40 1.92423 -0.00002 -0.00086 -0.00047 -0.00133 1.92290 A41 1.87307 0.00000 0.00002 -0.00006 -0.00003 1.87304 A42 1.90572 0.00000 -0.00017 -0.00002 -0.00020 1.90553 A43 1.99627 0.00002 0.00026 0.00006 0.00033 1.99660 A44 1.86057 0.00000 0.00004 0.00000 0.00004 1.86061 A45 1.89663 -0.00002 -0.00018 0.00004 -0.00014 1.89649 A46 1.92600 0.00000 0.00001 -0.00003 -0.00002 1.92598 A47 1.89870 0.00001 -0.00029 -0.00003 -0.00032 1.89838 A48 1.89570 0.00000 -0.00003 0.00009 0.00006 1.89576 A49 2.00795 0.00001 0.00007 -0.00013 -0.00006 2.00789 A50 1.85869 0.00000 0.00015 0.00001 0.00016 1.85885 A51 1.90203 -0.00002 0.00022 -0.00002 0.00019 1.90222 A52 1.89511 0.00000 -0.00011 0.00009 -0.00002 1.89509 A53 1.93204 0.00000 -0.00004 -0.00004 -0.00007 1.93197 A54 1.89843 -0.00001 -0.00010 0.00002 -0.00009 1.89834 A55 1.98564 -0.00001 -0.00027 -0.00010 -0.00037 1.98527 A56 1.86474 0.00000 -0.00008 0.00001 -0.00007 1.86466 A57 1.89730 0.00000 0.00007 0.00006 0.00013 1.89743 A58 1.88122 0.00002 0.00045 0.00006 0.00051 1.88173 A59 1.97879 0.00003 -0.00026 0.00010 -0.00016 1.97862 A60 1.84725 0.00001 -0.00001 -0.00001 -0.00002 1.84723 A61 1.90856 -0.00001 -0.00022 -0.00002 -0.00024 1.90832 A62 1.92640 -0.00001 0.00028 0.00002 0.00030 1.92669 A63 1.93684 -0.00001 0.00011 -0.00004 0.00007 1.93691 A64 1.86031 -0.00001 0.00012 -0.00005 0.00007 1.86037 A65 1.87398 0.00001 -0.00005 0.00000 -0.00005 1.87394 A66 1.89534 0.00002 -0.00023 0.00003 -0.00020 1.89514 A67 1.94110 -0.00002 0.00001 -0.00005 -0.00004 1.94106 A68 1.88649 -0.00001 0.00013 0.00000 0.00014 1.88663 A69 1.92308 0.00000 0.00018 -0.00005 0.00013 1.92321 A70 1.94167 -0.00001 -0.00006 0.00008 0.00002 1.94169 A71 1.90800 0.00001 0.00002 0.00002 0.00004 1.90805 A72 1.91737 -0.00002 0.00000 0.00002 0.00002 1.91738 A73 1.91214 0.00000 -0.00017 0.00003 -0.00014 1.91200 A74 1.88615 0.00000 0.00005 0.00000 0.00005 1.88620 A75 1.92819 0.00000 0.00025 -0.00014 0.00011 1.92830 A76 1.91183 0.00001 -0.00014 0.00007 -0.00008 1.91175 A77 1.89921 0.00006 -0.00014 -0.00002 -0.00016 1.89905 A78 1.88109 -0.00004 0.00007 0.00012 0.00018 1.88128 A79 1.90941 -0.00001 0.00002 -0.00002 0.00000 1.90941 A80 1.94792 0.00002 0.00015 -0.00012 0.00003 1.94795 A81 1.93723 -0.00002 -0.00027 0.00008 -0.00020 1.93703 A82 1.88792 -0.00001 0.00018 -0.00003 0.00015 1.88807 A83 1.93439 0.00002 0.00055 -0.00025 0.00030 1.93469 A84 1.92536 -0.00004 -0.00013 0.00013 0.00000 1.92536 A85 1.92633 0.00003 -0.00035 -0.00004 -0.00039 1.92595 A86 1.89129 0.00002 -0.00007 0.00005 -0.00002 1.89127 A87 1.89257 -0.00003 -0.00005 0.00002 -0.00003 1.89255 A88 1.89282 0.00000 0.00004 0.00010 0.00014 1.89296 D1 3.01259 -0.00020 0.00161 0.00043 0.00204 3.01463 D2 -0.13906 0.00016 0.00156 0.00045 0.00202 -0.13704 D3 -2.96349 -0.00042 -0.00430 0.00015 -0.00415 -2.96764 D4 0.16663 -0.00001 -0.00436 0.00018 -0.00418 0.16244 D5 -1.09142 -0.00001 0.00172 0.00060 0.00232 -1.08910 D6 0.99979 -0.00004 0.00205 0.00049 0.00253 1.00232 D7 3.04733 0.00003 0.00178 0.00052 0.00230 3.04963 D8 -2.51233 -0.00011 -0.00044 0.00006 -0.00038 -2.51271 D9 1.69623 -0.00004 -0.00056 0.00001 -0.00056 1.69567 D10 -0.49279 -0.00005 -0.00082 0.00009 -0.00072 -0.49351 D11 0.59690 -0.00003 -0.00154 -0.00024 -0.00178 0.59512 D12 2.60615 -0.00004 -0.00137 -0.00031 -0.00167 2.60447 D13 -1.58559 -0.00005 -0.00114 -0.00043 -0.00158 -1.58716 D14 -1.42361 0.00002 -0.00179 -0.00028 -0.00207 -1.42568 D15 0.58563 0.00001 -0.00161 -0.00035 -0.00196 0.58367 D16 2.67709 0.00000 -0.00139 -0.00047 -0.00186 2.67522 D17 2.77071 0.00002 -0.00119 -0.00038 -0.00157 2.76914 D18 -1.50323 0.00001 -0.00102 -0.00044 -0.00146 -1.50469 D19 0.58822 0.00000 -0.00079 -0.00057 -0.00136 0.58686 D20 1.16560 -0.00007 -0.00136 -0.00019 -0.00155 1.16405 D21 -0.93413 0.00003 -0.00153 -0.00004 -0.00157 -0.93570 D22 -3.01428 0.00003 -0.00172 -0.00010 -0.00182 -3.01611 D23 -1.01348 -0.00008 -0.00100 -0.00023 -0.00124 -1.01471 D24 -3.11320 0.00002 -0.00117 -0.00009 -0.00126 -3.11445 D25 1.08983 0.00003 -0.00136 -0.00015 -0.00151 1.08832 D26 -3.02860 -0.00009 -0.00108 -0.00021 -0.00129 -3.02989 D27 1.15487 0.00001 -0.00125 -0.00006 -0.00131 1.15355 D28 -0.92529 0.00001 -0.00144 -0.00012 -0.00156 -0.92686 D29 -3.07352 -0.00003 -0.00197 0.00038 -0.00158 -3.07510 D30 -0.97877 -0.00001 -0.00178 0.00036 -0.00142 -0.98019 D31 1.11268 -0.00002 -0.00203 0.00054 -0.00149 1.11119 D32 1.04788 0.00002 -0.00199 0.00046 -0.00153 1.04635 D33 -3.14056 0.00004 -0.00180 0.00044 -0.00136 3.14126 D34 -1.04910 0.00003 -0.00205 0.00061 -0.00144 -1.05054 D35 -1.02463 0.00000 -0.00230 0.00039 -0.00191 -1.02654 D36 1.07011 0.00001 -0.00211 0.00037 -0.00174 1.06837 D37 -3.12162 0.00001 -0.00236 0.00055 -0.00181 -3.12343 D38 -2.70347 -0.00013 -0.01980 -0.02357 -0.04338 -2.74684 D39 1.40361 -0.00002 0.00867 0.02222 0.03089 1.43450 D40 -1.69246 0.00003 0.00887 0.02239 0.03126 -1.66120 D41 -3.08893 -0.00001 -0.00032 -0.00028 -0.00059 -3.08952 D42 0.02394 -0.00004 -0.00016 -0.00014 -0.00030 0.02363 D43 0.00475 -0.00006 -0.00052 -0.00046 -0.00097 0.00377 D44 3.11761 -0.00009 -0.00036 -0.00033 -0.00068 3.11693 D45 2.57408 0.00001 -0.00013 0.00027 0.00014 2.57422 D46 0.45900 -0.00002 -0.00027 0.00035 0.00008 0.45908 D47 -1.58992 0.00001 -0.00053 0.00033 -0.00020 -1.59013 D48 -0.51938 0.00005 0.00009 0.00046 0.00056 -0.51882 D49 -2.63447 0.00002 -0.00005 0.00055 0.00050 -2.63397 D50 1.59980 0.00005 -0.00031 0.00053 0.00021 1.60001 D51 -3.09148 -0.00001 -0.00095 0.00011 -0.00084 -3.09232 D52 0.07973 0.00002 -0.00110 -0.00002 -0.00112 0.07861 D53 0.07266 0.00002 0.00050 0.00005 0.00055 0.07321 D54 -3.03931 0.00005 0.00035 -0.00008 0.00027 -3.03905 D55 -1.24189 0.00000 0.00061 0.00026 0.00087 -1.24103 D56 2.92728 -0.00001 0.00043 0.00018 0.00061 2.92789 D57 0.92945 0.00000 0.00040 0.00026 0.00066 0.93011 D58 1.87817 -0.00003 -0.00078 0.00032 -0.00046 1.87771 D59 -0.23584 -0.00003 -0.00096 0.00024 -0.00072 -0.23656 D60 -2.23367 -0.00002 -0.00099 0.00032 -0.00067 -2.23435 D61 2.48815 0.00001 0.00018 0.00017 0.00035 2.48850 D62 -1.75917 0.00002 0.00019 0.00019 0.00038 -1.75879 D63 0.38302 0.00001 -0.00002 0.00027 0.00024 0.38327 D64 -0.63200 0.00004 0.00156 0.00011 0.00166 -0.63033 D65 1.40387 0.00004 0.00157 0.00012 0.00170 1.40556 D66 -2.73713 0.00004 0.00136 0.00020 0.00156 -2.73557 D67 2.14160 -0.00001 -0.00024 -0.00094 -0.00118 2.14043 D68 0.13053 -0.00002 -0.00135 -0.00099 -0.00233 0.12819 D69 -1.99370 -0.00001 -0.00009 -0.00053 -0.00062 -1.99433 D70 -1.02840 -0.00003 -0.00009 -0.00081 -0.00090 -1.02930 D71 -3.03948 -0.00005 -0.00120 -0.00086 -0.00206 -3.04153 D72 1.11948 -0.00003 0.00006 -0.00040 -0.00034 1.11913 D73 2.77389 -0.00002 0.00123 0.00015 0.00138 2.77528 D74 0.76364 -0.00003 0.00126 0.00019 0.00145 0.76510 D75 -1.40397 -0.00004 0.00119 0.00020 0.00139 -1.40258 D76 -1.37295 0.00002 0.00159 0.00055 0.00214 -1.37082 D77 2.89998 0.00002 0.00162 0.00059 0.00221 2.90219 D78 0.73237 0.00000 0.00155 0.00060 0.00214 0.73451 D79 0.67869 -0.00001 0.00215 0.00033 0.00248 0.68117 D80 -1.33156 -0.00001 0.00218 0.00037 0.00255 -1.32901 D81 2.78402 -0.00002 0.00211 0.00038 0.00249 2.78650 D82 -3.09069 0.00000 -0.00007 0.00020 0.00014 -3.09055 D83 -1.07423 0.00001 -0.00006 0.00025 0.00019 -1.07404 D84 1.05347 0.00002 -0.00018 0.00034 0.00017 1.05364 D85 -0.99849 0.00000 0.00001 0.00020 0.00021 -0.99828 D86 1.01797 0.00000 0.00001 0.00024 0.00026 1.01823 D87 -3.13752 0.00001 -0.00010 0.00034 0.00024 -3.13728 D88 1.03574 -0.00001 -0.00005 0.00021 0.00016 1.03591 D89 3.05220 -0.00001 -0.00004 0.00025 0.00022 3.05241 D90 -1.10329 0.00000 -0.00015 0.00035 0.00020 -1.10309 D91 1.12236 0.00000 -0.00102 -0.00052 -0.00154 1.12082 D92 -3.11706 -0.00001 -0.00120 -0.00051 -0.00172 -3.11878 D93 -1.02011 0.00000 -0.00088 -0.00049 -0.00138 -1.02148 D94 -1.01488 -0.00001 -0.00086 -0.00037 -0.00123 -1.01611 D95 1.02889 -0.00001 -0.00104 -0.00037 -0.00141 1.02747 D96 3.12584 0.00000 -0.00072 -0.00035 -0.00107 3.12477 D97 -3.03281 0.00000 -0.00109 -0.00042 -0.00151 -3.03432 D98 -0.98904 0.00000 -0.00128 -0.00042 -0.00169 -0.99074 D99 1.10791 0.00001 -0.00095 -0.00040 -0.00135 1.10656 D100 1.39463 -0.00001 0.00075 0.00016 0.00091 1.39554 D101 -2.81969 0.00002 0.00076 0.00022 0.00098 -2.81871 D102 -0.76130 -0.00001 0.00115 0.00014 0.00130 -0.76001 D103 -0.76678 0.00000 0.00094 0.00023 0.00117 -0.76561 D104 1.30208 0.00002 0.00095 0.00029 0.00124 1.30332 D105 -2.92271 0.00000 0.00134 0.00022 0.00156 -2.92116 D106 -2.78193 -0.00002 0.00077 0.00015 0.00092 -2.78101 D107 -0.71306 0.00001 0.00078 0.00022 0.00099 -0.71207 D108 1.34533 -0.00001 0.00117 0.00014 0.00131 1.34664 D109 -2.98478 0.00001 -0.00057 -0.00012 -0.00069 -2.98547 D110 1.23144 0.00001 -0.00064 -0.00015 -0.00079 1.23065 D111 -0.86952 0.00001 -0.00035 -0.00026 -0.00062 -0.87013 D112 1.22245 0.00000 -0.00064 -0.00005 -0.00069 1.22176 D113 -0.84451 0.00001 -0.00071 -0.00008 -0.00079 -0.84530 D114 -2.94547 0.00000 -0.00042 -0.00020 -0.00062 -2.94609 D115 -0.86949 0.00002 -0.00089 -0.00007 -0.00096 -0.87046 D116 -2.93646 0.00002 -0.00096 -0.00010 -0.00106 -2.93751 D117 1.24577 0.00002 -0.00067 -0.00021 -0.00089 1.24488 D118 0.92013 0.00000 0.00027 -0.00009 0.00018 0.92031 D119 2.99378 0.00000 0.00036 -0.00004 0.00032 2.99410 D120 -1.18197 -0.00001 0.00050 -0.00010 0.00041 -1.18157 D121 3.02316 0.00001 0.00035 -0.00014 0.00021 3.02337 D122 -1.18638 0.00001 0.00043 -0.00008 0.00036 -1.18602 D123 0.92106 0.00000 0.00058 -0.00014 0.00044 0.92149 D124 -1.18420 0.00002 0.00047 -0.00018 0.00029 -1.18391 D125 0.88945 0.00002 0.00056 -0.00012 0.00044 0.88989 D126 2.99689 0.00001 0.00070 -0.00018 0.00052 2.99741 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.048794 0.001800 NO RMS Displacement 0.013034 0.001200 NO Predicted change in Energy=-2.995459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820240 -1.120740 -1.325127 2 8 0 -3.399593 1.037550 0.499353 3 8 0 -3.049036 -1.733667 -1.354616 4 8 0 -1.244315 -1.043602 -2.419950 5 6 0 -3.743744 -2.022963 -0.133978 6 1 0 -4.239096 -2.976519 -0.333844 7 6 0 -4.795491 -0.978385 0.250587 8 1 0 -5.254137 -0.574611 -0.662068 9 1 0 -5.587659 -1.509493 0.794830 10 6 0 -4.329040 0.175801 1.145887 11 1 0 -3.848874 -0.258907 2.038676 12 8 0 -1.408900 -0.691737 -0.202292 13 1 0 0.012154 0.304588 -0.274981 14 1 0 -2.606659 0.501696 0.286121 15 7 0 0.873172 0.879191 -0.239821 16 7 0 3.184496 0.923604 -0.313080 17 6 0 2.031965 0.269353 -0.402292 18 6 0 2.007612 -1.211549 -0.657351 19 1 0 2.517576 -1.421802 -1.605173 20 1 0 0.963504 -1.501039 -0.791523 21 6 0 2.642812 -2.027901 0.484436 22 1 0 2.256364 -3.049472 0.408762 23 1 0 2.295666 -1.631770 1.447279 24 6 0 4.172066 -2.079023 0.450141 25 1 0 4.521768 -2.721590 1.266053 26 1 0 4.486042 -2.563217 -0.485048 27 6 0 4.868132 -0.720082 0.553225 28 1 0 4.664916 -0.252931 1.525570 29 1 0 5.951652 -0.873632 0.495088 30 6 0 4.474181 0.259396 -0.553791 31 1 0 5.211328 1.060076 -0.633080 32 1 0 4.448711 -0.239780 -1.528083 33 6 0 3.232753 2.345107 0.061624 34 1 0 4.114223 2.486606 0.691813 35 1 0 3.365327 2.941861 -0.848163 36 6 0 1.977747 2.758733 0.814052 37 1 0 1.971187 3.844163 0.936919 38 1 0 1.974467 2.303980 1.810479 39 6 0 0.748901 2.303072 0.043156 40 1 0 -0.165413 2.449666 0.621083 41 1 0 0.649947 2.854211 -0.898985 42 6 0 -5.501010 1.036805 1.593322 43 1 0 -6.226231 0.443720 2.160549 44 1 0 -5.150076 1.854858 2.231254 45 1 0 -6.010847 1.468877 0.723514 46 1 0 -3.020028 -2.171474 0.673103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.237483 0.000000 3 O 1.373495 3.352572 0.000000 4 O 1.239467 4.183151 2.206387 0.000000 5 C 2.435715 3.144247 1.433969 3.525899 0.000000 6 H 3.205842 4.184703 2.000724 4.129978 1.092973 7 C 3.369756 2.464632 2.489424 4.443745 1.531407 8 H 3.539711 2.717958 2.585634 4.403268 2.158215 9 H 4.340368 3.370811 3.333914 5.423699 2.127525 10 C 3.752467 1.422846 3.396615 4.870079 2.610592 11 H 4.021602 2.062079 3.785379 5.222913 2.800602 12 O 1.270434 2.728663 2.259097 2.251423 2.688555 13 H 2.547947 3.574472 3.832882 2.827936 4.420877 14 H 2.418030 0.980486 2.807946 3.400992 2.800598 15 N 3.525916 4.339122 4.842883 3.596366 5.454321 16 N 5.500088 6.635003 6.855860 5.284238 7.530926 17 C 4.198031 5.559219 5.543968 4.065563 6.219768 18 C 3.886724 5.969446 5.131128 3.702701 5.831844 19 H 4.357260 6.744652 5.580968 3.867650 6.459871 20 H 2.859823 5.210318 4.058530 2.781274 4.781522 21 C 4.900642 6.775535 5.988808 4.951168 6.416429 22 H 4.831675 6.978668 5.743528 4.927462 6.111430 23 H 4.988795 6.360803 6.035466 5.275687 6.255228 24 C 6.322785 8.188130 7.451223 6.216647 7.937530 25 H 7.035482 8.801530 8.072235 7.046274 8.412304 26 H 6.523471 8.724553 7.630315 6.236190 8.254969 27 C 6.958667 8.452660 8.206629 6.804884 8.736942 28 H 7.137003 8.231329 8.366188 7.149216 8.751724 29 H 7.986022 9.544549 9.228946 7.765840 9.783526 30 C 6.489951 7.981914 7.823837 6.154799 8.539303 31 H 7.394446 8.685095 8.749813 7.020947 9.484068 32 H 6.333801 8.205970 7.647091 5.818256 8.499388 33 C 6.282349 6.774166 7.622533 6.138868 8.233457 34 H 7.231794 7.654687 8.562176 7.131575 9.097570 35 H 6.604720 7.155861 7.953686 6.293110 8.700485 36 C 5.835332 5.654847 7.081902 5.941229 7.516571 37 H 6.643947 6.075675 7.846399 6.745241 8.260172 38 H 5.996709 5.674805 7.180250 6.281989 7.429756 39 C 4.493904 4.361154 5.716061 4.608690 6.239376 40 H 4.390214 3.531120 5.451508 4.755505 5.777454 41 H 4.699325 4.653426 5.910897 4.592876 6.608826 42 C 5.169179 2.369118 4.730542 6.209179 3.928579 43 H 5.831829 3.331980 5.214592 6.929112 4.184749 44 H 5.708751 2.594545 5.490933 6.729765 4.754954 45 H 5.335188 2.656113 4.831898 6.238088 4.250647 46 H 2.556649 3.236062 2.074647 3.740619 1.094166 6 7 8 9 10 6 H 0.000000 7 C 2.154919 0.000000 8 H 2.628156 1.098330 0.000000 9 H 2.290130 1.098093 1.762894 0.000000 10 C 3.483506 1.533390 2.165093 2.132505 0.000000 11 H 3.628573 2.147323 3.060793 2.476791 1.102997 12 O 3.639718 3.428741 3.874398 4.373215 3.331280 13 H 5.370499 5.003568 5.353191 5.982750 4.569619 14 H 3.891939 2.642515 3.011086 3.631808 1.952435 15 N 6.403954 5.985385 6.311557 6.965534 5.429361 16 N 8.385768 8.222863 8.577702 9.170504 7.690320 17 C 7.061627 6.971173 7.339417 7.915559 6.547365 18 C 6.499318 6.867381 7.289630 7.738588 6.732723 19 H 7.048832 7.557871 7.874433 8.453552 7.549624 20 H 5.427113 5.875813 6.287614 6.740499 5.880168 21 C 6.995006 7.515619 8.111000 8.252621 7.341699 22 H 6.538179 7.351400 7.979927 8.003080 7.369755 23 H 6.905351 7.221046 7.909897 7.911224 6.873491 24 C 8.495161 9.037052 9.610076 9.782403 8.822533 25 H 8.909399 9.533166 10.192914 10.192731 9.313760 26 H 8.736230 9.444560 9.942685 10.209206 9.373785 27 C 9.424436 9.671810 10.196000 10.488332 9.259688 28 H 9.495092 9.573461 10.162522 10.355106 9.012170 29 H 10.438419 10.750434 11.269344 11.560704 10.354587 30 C 9.297350 9.386477 9.764603 10.304775 8.966192 31 H 10.280766 10.250494 10.592403 11.191950 9.745014 32 H 9.186617 9.442694 9.747172 10.379635 9.185409 33 C 9.181755 8.691030 9.004209 9.653767 7.941173 34 H 10.033725 9.569945 9.948377 10.493138 8.765540 35 H 9.649819 9.120007 9.311035 10.132618 8.416093 36 C 8.535802 7.756307 8.098781 8.686397 6.823285 37 H 9.311507 8.337623 8.619028 9.263800 7.293382 38 H 8.431497 7.683717 8.164097 8.529939 6.686181 39 C 7.272986 6.446027 6.694391 7.433213 5.614872 40 H 6.852026 5.772904 6.057048 6.716091 4.773015 41 H 7.630173 6.757448 6.831629 7.798631 6.012129 42 C 4.627436 2.522238 2.782875 2.669968 1.521525 43 H 4.676402 2.778013 3.154225 2.467387 2.168099 44 H 5.545433 3.475060 3.779479 3.684244 2.161332 45 H 4.900884 2.773056 2.582304 3.009130 2.163081 46 H 1.774307 2.180424 3.053505 2.654386 2.728871 11 12 13 14 15 11 H 0.000000 12 O 3.341071 0.000000 13 H 4.536306 1.737050 0.000000 14 H 2.278830 1.759959 2.685493 0.000000 15 N 5.365122 2.770753 1.035740 3.539540 0.000000 16 N 7.509819 4.870409 3.232396 5.837339 2.312912 17 C 6.389182 3.578162 2.024126 4.695181 1.319508 18 C 6.517248 3.485661 2.535099 5.011671 2.415053 19 H 7.427089 4.232999 3.320688 5.790908 3.140513 20 H 5.719432 2.574968 2.105272 4.233004 2.445001 21 C 6.905577 4.321261 3.596884 5.830535 3.479563 22 H 6.907808 4.400734 4.093129 6.022859 4.215243 23 H 6.323755 4.162759 3.453996 5.471084 3.342862 24 C 8.376858 5.787695 4.848945 7.255213 4.484393 25 H 8.759532 6.438103 5.645277 7.884435 5.342802 26 H 9.008322 6.191344 5.318281 7.764973 4.996313 27 C 8.854684 6.322399 5.031540 7.578693 4.375649 28 H 8.529240 6.330031 5.020060 7.414951 4.333085 29 H 9.940365 7.395752 6.104002 8.670633 5.422494 30 C 8.732856 5.969828 4.470957 7.134596 3.667423 31 H 9.537571 6.861621 5.265967 7.891618 4.359698 32 H 9.031725 6.022756 4.642159 7.322525 3.961842 33 C 7.799940 5.553108 3.827437 6.127585 2.794173 34 H 8.530111 6.434763 4.745825 7.019595 3.735791 35 H 8.403776 6.034354 4.304360 6.550239 3.291736 36 C 6.674981 4.940453 3.327518 5.137091 2.421448 37 H 7.205704 5.770371 4.223163 5.705463 3.373635 38 H 6.366456 4.946992 3.492474 5.153504 2.728846 39 C 5.628976 3.699355 2.153589 3.816251 1.457037 40 H 4.786838 3.477444 2.331484 3.141093 2.070315 41 H 6.209730 4.159083 2.701247 4.188590 2.094046 42 C 2.146337 4.791394 5.866999 3.220619 6.634415 43 H 2.482008 5.484429 6.698404 4.076536 7.506860 44 H 2.489622 5.138452 5.944171 3.476142 6.583134 45 H 3.064150 5.167522 6.215232 3.565845 6.976063 46 H 2.491925 2.356199 4.027887 2.732483 5.029612 16 17 18 19 20 16 N 0.000000 17 C 1.328282 0.000000 18 C 2.462206 1.502903 0.000000 19 H 2.759568 2.131372 1.096648 0.000000 20 H 3.322741 2.104138 1.091773 1.755974 0.000000 21 C 3.104969 2.537084 1.540645 2.179337 2.173875 22 H 4.143407 3.423852 2.139261 2.602591 2.347300 23 H 3.227820 2.665468 2.165417 3.067703 2.608445 24 C 3.251702 3.289611 2.581455 2.719116 3.488648 25 H 4.191586 4.234174 3.507234 3.734994 4.287728 26 H 3.725791 3.748706 2.828306 2.536212 3.691941 27 C 2.507353 3.152116 3.144775 3.267447 4.202899 28 H 2.637519 3.304824 3.570064 3.972264 4.541711 29 H 3.397108 4.180389 4.122833 4.062569 5.189473 30 C 1.470510 2.446931 2.873737 2.785702 3.934527 31 H 2.056471 3.284335 3.927425 3.789589 4.962703 32 H 2.104265 2.714274 2.767937 2.265481 3.778884 33 C 1.470851 2.442512 3.829843 4.180825 4.546448 34 H 2.077782 3.232503 4.464796 4.806358 5.294207 35 H 2.095799 3.019761 4.373856 4.509246 5.050873 36 C 2.468678 2.771181 4.234272 4.860138 4.663927 37 H 3.400630 3.817912 5.301250 5.872918 5.707375 38 H 2.806975 3.006554 4.295372 5.083610 4.719176 39 C 2.821695 2.445545 3.798371 4.440708 3.900513 40 H 3.797818 3.260296 4.445326 5.209886 4.344879 41 H 3.239517 2.972906 4.293256 4.719219 4.367845 42 C 8.892986 7.830528 8.154755 8.976238 7.342893 43 H 9.742224 8.648489 8.858705 9.701289 8.011810 44 H 8.763901 7.812241 8.305383 9.178647 7.600992 45 H 9.269638 8.209331 8.566630 9.301226 7.730285 46 H 7.003441 5.712858 5.288547 6.034700 4.296876 21 22 23 24 25 21 C 0.000000 22 H 1.094841 0.000000 23 H 1.097495 1.757823 0.000000 24 C 1.530492 2.147882 2.171450 0.000000 25 H 2.150025 2.444282 2.485172 1.095854 0.000000 26 H 2.150340 2.450879 3.065816 1.098910 1.758612 27 C 2.582086 3.502607 2.871948 1.530312 2.152701 28 H 2.885026 3.856037 2.742384 2.175790 2.486386 29 H 3.504407 4.289159 3.853267 2.149864 2.460467 30 C 3.108625 4.098028 3.510942 2.562685 3.492903 31 H 4.169139 5.167750 4.480515 3.479566 4.287563 32 H 3.241740 4.056122 3.927597 2.715275 3.737903 33 C 4.432832 5.493208 4.314363 4.539404 5.365038 34 H 4.752770 5.846360 4.564964 4.572387 5.255582 35 H 5.195804 6.221393 5.227938 5.248400 6.154830 36 C 4.843844 5.828991 4.447311 5.324599 6.058902 37 H 5.927643 6.919717 5.509229 6.337583 7.051447 38 H 4.579330 5.541094 3.965503 5.088288 5.660520 39 C 4.747521 5.572777 4.455001 5.575523 6.401346 40 H 5.287098 6.012537 4.837110 6.273115 7.009104 41 H 5.451640 6.256537 5.323286 6.209852 7.125163 42 C 8.771766 8.847468 8.242013 10.226614 10.709282 43 H 9.358322 9.339463 8.799952 10.835788 11.240053 44 H 8.880107 9.068037 8.258951 10.273759 10.743373 45 H 9.336510 9.426629 8.895843 10.786753 11.348583 46 H 5.667801 5.355471 5.398818 7.196143 7.585045 26 27 28 29 30 26 H 0.000000 27 C 2.149686 0.000000 28 H 3.067899 1.097716 0.000000 29 H 2.442002 1.095889 1.761492 0.000000 30 C 2.823475 1.529725 2.150023 2.137012 0.000000 31 H 3.698136 2.166580 2.585019 2.357980 1.091220 32 H 2.547092 2.176798 3.061326 2.598812 1.095021 33 C 5.095217 3.508778 3.308177 4.235633 2.504011 34 H 5.198458 3.297034 2.916072 3.834846 2.577123 35 H 5.629719 4.199064 4.186913 4.801186 2.917504 36 C 6.025144 4.530399 4.098446 5.393305 3.788121 37 H 7.028586 5.419580 4.938509 6.188450 4.619280 38 H 5.938608 4.370233 3.722564 5.257896 4.002332 39 C 6.158409 5.134949 4.905699 6.112636 4.290766 40 H 6.927378 5.948822 5.608405 6.962663 5.263406 41 H 6.650978 5.716430 5.626080 6.629354 4.634328 42 C 10.817625 10.568233 10.247637 11.662733 10.233225 43 H 11.436506 11.270440 10.931862 12.361635 11.040853 44 H 10.943147 10.479055 10.063540 11.563187 10.145358 45 H 11.309425 11.098321 10.843423 12.191838 10.631564 46 H 7.604990 8.021470 7.966547 9.066814 7.973554 31 32 33 34 35 31 H 0.000000 32 H 1.752781 0.000000 33 C 2.459406 3.269153 0.000000 34 H 2.234719 3.531713 1.092772 0.000000 35 H 2.644824 3.429118 1.096085 1.771900 0.000000 36 C 3.928826 4.536776 1.520616 2.157203 2.172987 37 H 4.551324 5.375216 2.145893 2.548655 2.438092 38 H 4.242116 4.872227 2.154871 2.421430 3.067534 39 C 4.681409 4.756415 2.484276 3.432176 2.836933 40 H 5.693262 5.756924 3.445499 4.280380 3.855784 41 H 4.908750 4.939550 2.802293 3.829750 2.717270 42 C 10.941280 10.505703 8.963056 9.765621 9.391594 43 H 11.789912 11.314927 9.873862 10.642160 10.358140 44 H 10.779368 10.519355 8.672915 9.412556 9.120114 45 H 11.311263 10.834738 9.308599 10.176140 9.620421 46 H 8.938918 8.022389 7.737615 8.520305 8.320649 36 37 38 39 40 36 C 0.000000 37 H 1.092382 0.000000 38 H 1.095298 1.770673 0.000000 39 C 1.520516 2.160500 2.150684 0.000000 40 H 2.173913 2.570883 2.452544 1.091540 0.000000 41 H 2.169485 2.469054 3.065665 1.095981 1.771743 42 C 7.713891 8.009112 7.585225 6.562609 5.604464 43 H 8.630041 8.958681 8.416327 7.522833 6.567137 44 H 7.323340 7.506333 7.151075 6.307662 5.271936 45 H 8.092562 8.330690 8.102106 6.844922 5.928029 46 H 7.021721 7.821108 6.802079 5.884150 5.431985 41 42 43 44 45 41 H 0.000000 42 C 6.881049 0.000000 43 H 7.902724 1.095190 0.000000 44 H 6.666135 1.095136 1.776069 0.000000 45 H 6.994128 1.096899 1.778316 1.778535 0.000000 46 H 6.418542 4.158741 4.396757 4.814176 4.711655 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836137 -1.273592 1.002274 2 8 0 3.331606 1.393439 -0.061595 3 8 0 3.098284 -1.807173 0.908652 4 8 0 1.227327 -1.542727 2.047833 5 6 0 3.841750 -1.698965 -0.312748 6 1 0 4.387910 -2.643848 -0.371870 7 6 0 4.838845 -0.536910 -0.337988 8 1 0 5.247654 -0.389741 0.670746 9 1 0 5.675857 -0.849306 -0.976445 10 6 0 4.328213 0.800941 -0.886344 11 1 0 3.899252 0.617406 -1.885799 12 8 0 1.430180 -0.561420 0.031700 13 1 0 -0.049588 0.300024 0.324180 14 1 0 2.566828 0.780115 -0.044269 15 7 0 -0.942300 0.816896 0.417267 16 7 0 -3.253253 0.723190 0.400655 17 6 0 -2.066332 0.129136 0.349161 18 6 0 -1.959966 -1.359530 0.172308 19 1 0 -2.481736 -1.858114 0.998024 20 1 0 -0.904351 -1.622949 0.263177 21 6 0 -2.513994 -1.844416 -1.181031 22 1 0 -2.069070 -2.824145 -1.383145 23 1 0 -2.165447 -1.171818 -1.975149 24 6 0 -4.037784 -1.979362 -1.228544 25 1 0 -4.326152 -2.377305 -2.208024 26 1 0 -4.347200 -2.726614 -0.484582 27 6 0 -4.811178 -0.684455 -0.969827 28 1 0 -4.610257 0.051638 -1.758990 29 1 0 -5.884692 -0.902020 -1.004534 30 6 0 -4.506736 -0.045559 0.386339 31 1 0 -5.292507 0.660908 0.658788 32 1 0 -4.477595 -0.801453 1.178075 33 6 0 -3.376679 2.188183 0.444983 34 1 0 -4.247755 2.460498 -0.156035 35 1 0 -3.569321 2.491327 1.480548 36 6 0 -2.128962 2.862361 -0.103615 37 1 0 -2.184294 3.936307 0.088418 38 1 0 -2.071528 2.713484 -1.187227 39 6 0 -0.896187 2.266433 0.557526 40 1 0 0.022913 2.618100 0.085250 41 1 0 -0.855934 2.528191 1.621029 42 6 0 5.457988 1.811418 -1.018943 43 1 0 6.232540 1.442994 -1.699953 44 1 0 5.075874 2.759603 -1.411702 45 1 0 5.917332 2.000507 -0.040968 46 1 0 3.150271 -1.645451 -1.159029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5624055 0.1510884 0.1323634 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.3464635972 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.3095354224 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373434638 A.U. after 10 cycles Convg = 0.8127D-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 6 -0.000300467 0.000327185 -0.000985006 2 8 0.000064153 -0.000079872 -0.000050877 3 8 0.000203546 -0.000215591 0.000290752 4 8 -0.000129873 -0.000099018 0.000503631 5 6 0.000000042 0.000034963 0.000113955 6 1 -0.000054902 0.000086605 -0.000038906 7 6 0.000156471 0.000203581 -0.000113881 8 1 0.000010723 -0.000083582 0.000134760 9 1 0.000046588 -0.000014406 -0.000030495 10 6 0.000074840 -0.000032660 0.000037263 11 1 -0.000026443 0.000052609 -0.000161308 12 8 0.000117392 0.000718928 0.000615889 13 1 0.000062336 -0.001491272 -0.000589895 14 1 -0.000119646 -0.000072309 0.000117773 15 7 0.000212073 0.000650259 0.000097576 16 7 0.000254525 0.000130028 -0.000029207 17 6 -0.000570230 0.000147778 -0.000008793 18 6 0.000044075 -0.000032705 0.000065418 19 1 -0.000081401 -0.000012318 0.000063547 20 1 0.000144914 0.000034029 -0.000024709 21 6 0.000019240 0.000022234 -0.000026071 22 1 0.000002103 0.000038685 0.000000299 23 1 0.000012997 -0.000002757 -0.000009728 24 6 -0.000028038 0.000005580 -0.000044130 25 1 0.000034898 0.000000458 -0.000000250 26 1 -0.000003650 -0.000004871 0.000013046 27 6 0.000030877 -0.000032925 0.000012715 28 1 -0.000003201 -0.000005350 -0.000031991 29 1 -0.000010989 -0.000000692 -0.000018907 30 6 -0.000067008 0.000024248 0.000084843 31 1 0.000009929 -0.000025166 -0.000035610 32 1 0.000013844 -0.000009512 0.000007119 33 6 -0.000000317 -0.000156165 -0.000006721 34 1 0.000004950 0.000008529 -0.000029849 35 1 -0.000011721 0.000026977 0.000052554 36 6 -0.000036201 0.000035771 -0.000033050 37 1 -0.000020762 -0.000020738 -0.000011460 38 1 0.000044348 0.000016665 -0.000025586 39 6 0.000082379 -0.000005306 0.000121371 40 1 0.000005608 -0.000017642 -0.000026905 41 1 -0.000043613 -0.000026103 0.000056975 42 6 -0.000129816 0.000049484 0.000045363 43 1 0.000084612 0.000073930 -0.000075019 44 1 -0.000050018 -0.000162618 -0.000166855 45 1 0.000062188 -0.000084623 0.000197492 46 1 -0.000111355 -0.000000326 -0.000057133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491272 RMS 0.000217439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000507071 RMS 0.000095770 Search for a local minimum. Step number 23 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.59D-06 DEPred=-3.00D-06 R= 2.87D+00 SS= 1.41D+00 RLast= 6.41D-02 DXNew= 8.7223D-01 1.9236D-01 Trust test= 2.87D+00 RLast= 6.41D-02 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00022 0.00416 0.00500 0.00564 0.00582 Eigenvalues --- 0.00625 0.00756 0.00826 0.00914 0.00997 Eigenvalues --- 0.01211 0.01253 0.01414 0.01637 0.01832 Eigenvalues --- 0.01896 0.02445 0.02674 0.03011 0.03496 Eigenvalues --- 0.03601 0.03680 0.03720 0.03867 0.04494 Eigenvalues --- 0.04575 0.04670 0.04733 0.04769 0.04771 Eigenvalues --- 0.04977 0.05063 0.05238 0.05331 0.05598 Eigenvalues --- 0.05668 0.05722 0.05758 0.05852 0.05925 Eigenvalues --- 0.06120 0.06177 0.06467 0.07219 0.07337 Eigenvalues --- 0.07746 0.07858 0.08116 0.08519 0.08602 Eigenvalues --- 0.08732 0.09031 0.09081 0.09137 0.09321 Eigenvalues --- 0.09469 0.09636 0.09832 0.10643 0.10766 Eigenvalues --- 0.11877 0.12066 0.12456 0.12667 0.12802 Eigenvalues --- 0.14100 0.14264 0.14784 0.16009 0.16058 Eigenvalues --- 0.16222 0.16464 0.17095 0.17818 0.19584 Eigenvalues --- 0.19759 0.20364 0.20707 0.22080 0.22826 Eigenvalues --- 0.23528 0.24732 0.25576 0.26023 0.27456 Eigenvalues --- 0.27666 0.28805 0.28989 0.29075 0.29193 Eigenvalues --- 0.29541 0.29749 0.30373 0.31396 0.31659 Eigenvalues --- 0.33409 0.33799 0.33886 0.33925 0.33937 Eigenvalues --- 0.33948 0.33978 0.34008 0.34124 0.34132 Eigenvalues --- 0.34140 0.34148 0.34179 0.34208 0.34236 Eigenvalues --- 0.34246 0.34272 0.34324 0.34463 0.34507 Eigenvalues --- 0.34539 0.34596 0.34610 0.34639 0.34878 Eigenvalues --- 0.35823 0.36810 0.40278 0.42257 0.46425 Eigenvalues --- 0.51141 0.52397 0.53984 0.58640 0.68086 Eigenvalues --- 0.81080 1.077931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.21109243D-06. DIIS coeffs: 1.35959 0.39766 -0.50179 -1.35528 1.09981 Iteration 1 RMS(Cart)= 0.01249348 RMS(Int)= 0.00110854 Iteration 2 RMS(Cart)= 0.00092083 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59553 -0.00007 0.00083 0.00006 0.00090 2.59643 R2 2.34225 -0.00051 0.00027 -0.00008 0.00018 2.34244 R3 2.40077 0.00039 -0.00123 0.00030 -0.00093 2.39984 R4 2.68879 -0.00016 -0.00029 0.00002 -0.00027 2.68852 R5 1.85285 -0.00008 -0.00026 0.00014 -0.00011 1.85274 R6 2.70981 -0.00011 -0.00068 -0.00003 -0.00071 2.70910 R7 2.06542 -0.00004 -0.00004 0.00003 -0.00001 2.06541 R8 2.89394 -0.00026 0.00009 0.00007 0.00017 2.89411 R9 2.06767 -0.00012 -0.00012 0.00010 -0.00002 2.06766 R10 2.07554 -0.00014 -0.00019 0.00005 -0.00014 2.07540 R11 2.07509 -0.00005 -0.00026 0.00008 -0.00018 2.07492 R12 2.89769 -0.00028 -0.00020 0.00000 -0.00020 2.89749 R13 2.08436 -0.00017 -0.00017 0.00006 -0.00011 2.08425 R14 2.87527 -0.00005 -0.00005 0.00003 -0.00002 2.87524 R15 3.28255 -0.00030 -0.00136 0.00232 0.00096 3.28351 R16 3.32584 0.00000 -0.00269 -0.00060 -0.00330 3.32254 R17 1.95726 0.00049 -0.00021 -0.00011 -0.00032 1.95695 R18 2.49351 -0.00025 0.00016 0.00002 0.00018 2.49369 R19 2.75340 0.00000 -0.00030 0.00003 -0.00027 2.75313 R20 2.51009 0.00024 -0.00040 0.00007 -0.00032 2.50976 R21 2.77886 -0.00002 0.00019 -0.00002 0.00018 2.77904 R22 2.77951 -0.00010 0.00034 -0.00003 0.00031 2.77982 R23 2.84008 -0.00001 0.00016 0.00010 0.00026 2.84034 R24 2.07236 -0.00009 -0.00012 0.00000 -0.00012 2.07225 R25 2.06315 -0.00015 0.00009 -0.00009 0.00000 2.06315 R26 2.91140 -0.00002 0.00008 0.00001 0.00009 2.91149 R27 2.06895 -0.00004 -0.00005 0.00000 -0.00005 2.06890 R28 2.07397 -0.00001 -0.00008 0.00003 -0.00005 2.07392 R29 2.89221 -0.00001 0.00006 -0.00004 0.00002 2.89223 R30 2.07086 0.00001 -0.00006 0.00001 -0.00005 2.07081 R31 2.07664 -0.00001 -0.00004 0.00003 -0.00001 2.07663 R32 2.89187 -0.00005 0.00001 -0.00004 -0.00003 2.89184 R33 2.07438 -0.00002 -0.00004 -0.00003 -0.00007 2.07432 R34 2.07093 -0.00001 -0.00003 -0.00003 -0.00006 2.07087 R35 2.89076 -0.00002 -0.00018 0.00004 -0.00013 2.89063 R36 2.06211 -0.00001 -0.00009 0.00000 -0.00009 2.06202 R37 2.06929 -0.00001 -0.00010 -0.00002 -0.00011 2.06918 R38 2.06504 -0.00001 -0.00008 -0.00002 -0.00009 2.06495 R39 2.07130 -0.00004 -0.00003 0.00001 -0.00003 2.07127 R40 2.87355 -0.00002 -0.00006 0.00003 -0.00003 2.87352 R41 2.06430 -0.00002 -0.00007 0.00001 -0.00006 2.06424 R42 2.06981 -0.00003 -0.00009 0.00001 -0.00008 2.06974 R43 2.87336 -0.00004 0.00017 -0.00006 0.00012 2.87348 R44 2.06271 -0.00002 -0.00010 0.00001 -0.00009 2.06262 R45 2.07110 -0.00006 -0.00008 0.00000 -0.00008 2.07102 R46 2.06961 -0.00014 -0.00020 0.00005 -0.00016 2.06945 R47 2.06951 -0.00024 -0.00040 0.00008 -0.00032 2.06919 R48 2.07284 -0.00021 -0.00036 0.00005 -0.00031 2.07253 A1 2.00922 -0.00002 -0.00039 -0.00008 -0.00047 2.00875 A2 2.04804 0.00023 -0.00008 0.00004 -0.00004 2.04800 A3 2.22587 -0.00020 0.00047 0.00004 0.00051 2.22638 A4 1.87140 -0.00029 0.00120 -0.00037 0.00082 1.87222 A5 2.10039 0.00049 -0.00002 0.00015 0.00013 2.10052 A6 1.81308 0.00003 0.00029 -0.00006 0.00023 1.81331 A7 1.99201 -0.00013 0.00013 0.00006 0.00019 1.99221 A8 1.91222 0.00010 0.00017 -0.00001 0.00017 1.91239 A9 1.90684 -0.00003 -0.00003 -0.00003 -0.00006 1.90678 A10 1.89256 0.00003 -0.00066 0.00005 -0.00061 1.89195 A11 1.94079 0.00002 0.00005 -0.00002 0.00003 1.94083 A12 1.90592 0.00002 -0.00016 -0.00007 -0.00024 1.90568 A13 1.86502 -0.00001 0.00029 0.00000 0.00029 1.86532 A14 2.03882 -0.00007 -0.00012 0.00010 -0.00002 2.03880 A15 1.86335 -0.00002 0.00009 -0.00006 0.00002 1.86338 A16 1.91291 0.00004 -0.00019 0.00016 -0.00003 1.91288 A17 1.86933 0.00004 0.00013 -0.00013 0.00000 1.86933 A18 1.97064 -0.00008 0.00021 -0.00006 0.00016 1.97080 A19 1.89877 -0.00006 -0.00011 0.00001 -0.00010 1.89867 A20 1.86926 0.00019 -0.00063 0.00019 -0.00045 1.86882 A21 1.88428 0.00005 0.00028 -0.00008 0.00020 1.88448 A22 1.94264 -0.00011 0.00016 0.00000 0.00016 1.94280 A23 1.89686 0.00001 0.00009 -0.00007 0.00002 1.89688 A24 2.00598 -0.00030 0.00180 -0.00185 -0.00005 2.00593 A25 3.06237 -0.00015 -0.00718 -0.00509 -0.01226 3.05011 A26 2.05949 0.00020 -0.00077 0.00006 -0.00071 2.05878 A27 2.06899 -0.00016 0.00054 -0.00015 0.00038 2.06938 A28 2.15372 -0.00004 0.00020 0.00007 0.00027 2.15399 A29 2.12647 0.00003 -0.00001 0.00007 0.00006 2.12652 A30 2.11953 -0.00003 -0.00025 -0.00013 -0.00038 2.11915 A31 2.03695 0.00000 0.00022 0.00006 0.00028 2.03723 A32 2.12479 0.00005 0.00003 0.00003 0.00006 2.12485 A33 2.05113 0.00008 -0.00074 0.00007 -0.00068 2.05045 A34 2.10691 -0.00012 0.00072 -0.00009 0.00063 2.10755 A35 1.90505 0.00002 0.00046 0.00012 0.00057 1.90562 A36 1.87300 -0.00005 -0.00026 0.00006 -0.00020 1.87280 A37 1.97106 0.00005 -0.00001 0.00017 0.00016 1.97122 A38 1.86258 -0.00002 0.00117 -0.00007 0.00110 1.86368 A39 1.92540 -0.00004 -0.00004 0.00013 0.00009 1.92549 A40 1.92290 0.00002 -0.00124 -0.00042 -0.00166 1.92124 A41 1.87304 -0.00001 0.00001 -0.00008 -0.00007 1.87297 A42 1.90553 0.00000 -0.00027 -0.00005 -0.00032 1.90521 A43 1.99660 0.00002 0.00038 0.00012 0.00049 1.99710 A44 1.86061 0.00000 0.00006 0.00000 0.00006 1.86067 A45 1.89649 -0.00002 -0.00019 0.00005 -0.00014 1.89635 A46 1.92598 0.00001 -0.00001 -0.00004 -0.00005 1.92593 A47 1.89838 0.00002 -0.00041 0.00001 -0.00040 1.89798 A48 1.89576 -0.00001 0.00000 0.00009 0.00008 1.89584 A49 2.00789 0.00001 0.00007 -0.00020 -0.00013 2.00776 A50 1.85885 0.00000 0.00021 0.00001 0.00022 1.85907 A51 1.90222 -0.00002 0.00029 0.00001 0.00031 1.90253 A52 1.89509 0.00001 -0.00014 0.00009 -0.00005 1.89504 A53 1.93197 0.00001 -0.00005 -0.00004 -0.00009 1.93188 A54 1.89834 0.00000 -0.00014 0.00005 -0.00009 1.89826 A55 1.98527 -0.00001 -0.00041 -0.00015 -0.00056 1.98471 A56 1.86466 0.00000 -0.00012 0.00004 -0.00008 1.86458 A57 1.89743 0.00000 0.00010 0.00002 0.00012 1.89755 A58 1.88173 0.00000 0.00065 0.00010 0.00075 1.88248 A59 1.97862 0.00004 -0.00041 0.00013 -0.00028 1.97834 A60 1.84723 0.00000 -0.00002 -0.00001 -0.00003 1.84720 A61 1.90832 0.00000 -0.00030 -0.00002 -0.00032 1.90800 A62 1.92669 -0.00002 0.00043 0.00000 0.00043 1.92712 A63 1.93691 -0.00002 0.00015 -0.00005 0.00009 1.93700 A64 1.86037 0.00000 0.00017 -0.00005 0.00012 1.86050 A65 1.87394 0.00001 -0.00008 0.00005 -0.00003 1.87391 A66 1.89514 0.00003 -0.00030 0.00008 -0.00022 1.89492 A67 1.94106 -0.00002 -0.00002 -0.00011 -0.00013 1.94093 A68 1.88663 -0.00001 0.00019 0.00002 0.00022 1.88685 A69 1.92321 0.00000 0.00024 -0.00007 0.00017 1.92338 A70 1.94169 -0.00002 -0.00003 0.00003 0.00000 1.94169 A71 1.90805 0.00001 0.00002 0.00000 0.00002 1.90807 A72 1.91738 -0.00003 0.00002 0.00003 0.00005 1.91743 A73 1.91200 0.00000 -0.00019 -0.00001 -0.00020 1.91180 A74 1.88620 0.00000 0.00006 0.00002 0.00008 1.88629 A75 1.92830 -0.00001 0.00026 -0.00018 0.00008 1.92838 A76 1.91175 0.00002 -0.00017 0.00015 -0.00002 1.91173 A77 1.89905 0.00005 -0.00017 0.00003 -0.00014 1.89891 A78 1.88128 -0.00005 0.00012 0.00006 0.00017 1.88145 A79 1.90941 -0.00001 0.00004 -0.00001 0.00003 1.90943 A80 1.94795 0.00002 0.00014 -0.00013 0.00001 1.94796 A81 1.93703 -0.00001 -0.00033 0.00007 -0.00027 1.93676 A82 1.88807 -0.00001 0.00023 -0.00002 0.00021 1.88828 A83 1.93469 0.00000 0.00069 -0.00023 0.00046 1.93515 A84 1.92536 -0.00004 -0.00016 0.00013 -0.00004 1.92532 A85 1.92595 0.00005 -0.00049 -0.00002 -0.00052 1.92543 A86 1.89127 0.00003 -0.00007 0.00003 -0.00004 1.89123 A87 1.89255 -0.00003 -0.00007 0.00002 -0.00005 1.89250 A88 1.89296 -0.00001 0.00010 0.00009 0.00019 1.89314 D1 3.01463 -0.00019 0.00309 0.00099 0.00408 3.01871 D2 -0.13704 0.00020 0.00288 0.00107 0.00395 -0.13309 D3 -2.96764 -0.00040 -0.00494 0.00099 -0.00395 -2.97159 D4 0.16244 0.00005 -0.00518 0.00108 -0.00410 0.15834 D5 -1.08910 -0.00003 0.00245 0.00047 0.00292 -1.08619 D6 1.00232 -0.00006 0.00286 0.00034 0.00320 1.00552 D7 3.04963 0.00003 0.00256 0.00037 0.00293 3.05255 D8 -2.51271 -0.00011 -0.00065 -0.00127 -0.00191 -2.51462 D9 1.69567 -0.00002 -0.00087 -0.00122 -0.00209 1.69358 D10 -0.49351 -0.00002 -0.00118 -0.00124 -0.00242 -0.49593 D11 0.59512 -0.00002 -0.00198 -0.00018 -0.00216 0.59296 D12 2.60447 -0.00005 -0.00181 -0.00029 -0.00210 2.60237 D13 -1.58716 -0.00005 -0.00149 -0.00040 -0.00189 -1.58905 D14 -1.42568 0.00004 -0.00241 -0.00011 -0.00253 -1.42820 D15 0.58367 0.00002 -0.00224 -0.00023 -0.00246 0.58121 D16 2.67522 0.00002 -0.00192 -0.00034 -0.00226 2.67297 D17 2.76914 0.00002 -0.00160 -0.00015 -0.00176 2.76739 D18 -1.50469 0.00000 -0.00143 -0.00026 -0.00169 -1.50638 D19 0.58686 -0.00001 -0.00111 -0.00038 -0.00149 0.58537 D20 1.16405 -0.00007 -0.00246 0.00081 -0.00165 1.16239 D21 -0.93570 0.00003 -0.00265 0.00089 -0.00176 -0.93745 D22 -3.01611 0.00004 -0.00302 0.00101 -0.00200 -3.01811 D23 -1.01471 -0.00008 -0.00198 0.00070 -0.00128 -1.01599 D24 -3.11445 0.00002 -0.00216 0.00078 -0.00139 -3.11584 D25 1.08832 0.00003 -0.00254 0.00091 -0.00163 1.08669 D26 -3.02989 -0.00010 -0.00206 0.00077 -0.00129 -3.03118 D27 1.15355 0.00000 -0.00224 0.00085 -0.00140 1.15216 D28 -0.92686 0.00002 -0.00262 0.00097 -0.00164 -0.92850 D29 -3.07510 -0.00002 -0.00244 0.00055 -0.00189 -3.07699 D30 -0.98019 -0.00001 -0.00219 0.00052 -0.00167 -0.98186 D31 1.11119 -0.00002 -0.00249 0.00069 -0.00179 1.10940 D32 1.04635 0.00002 -0.00238 0.00049 -0.00189 1.04446 D33 3.14126 0.00003 -0.00213 0.00046 -0.00167 3.13960 D34 -1.05054 0.00003 -0.00243 0.00064 -0.00179 -1.05233 D35 -1.02654 0.00002 -0.00287 0.00063 -0.00224 -1.02878 D36 1.06837 0.00003 -0.00262 0.00060 -0.00202 1.06635 D37 -3.12343 0.00002 -0.00292 0.00077 -0.00214 -3.12557 D38 -2.74684 0.00004 -0.03958 -0.04213 -0.08170 -2.82855 D39 1.43450 0.00007 0.02750 0.04507 0.07257 1.50707 D40 -1.66120 0.00011 0.02843 0.04548 0.07391 -1.58728 D41 -3.08952 -0.00001 0.00014 -0.00066 -0.00052 -3.09004 D42 0.02363 -0.00003 0.00044 -0.00032 0.00012 0.02375 D43 0.00377 -0.00005 -0.00084 -0.00109 -0.00193 0.00185 D44 3.11693 -0.00007 -0.00053 -0.00076 -0.00129 3.11564 D45 2.57422 0.00001 -0.00058 0.00059 0.00001 2.57423 D46 0.45908 -0.00002 -0.00072 0.00070 -0.00002 0.45905 D47 -1.59013 0.00002 -0.00107 0.00068 -0.00039 -1.59051 D48 -0.51882 0.00004 0.00043 0.00102 0.00145 -0.51737 D49 -2.63397 0.00002 0.00029 0.00113 0.00142 -2.63255 D50 1.60001 0.00006 -0.00006 0.00112 0.00105 1.60107 D51 -3.09232 0.00000 -0.00182 0.00037 -0.00145 -3.09377 D52 0.07861 0.00002 -0.00211 0.00002 -0.00209 0.07652 D53 0.07321 0.00002 0.00049 0.00021 0.00070 0.07391 D54 -3.03905 0.00003 0.00020 -0.00014 0.00006 -3.03899 D55 -1.24103 0.00000 0.00114 0.00008 0.00122 -1.23981 D56 2.92789 -0.00001 0.00086 0.00002 0.00087 2.92876 D57 0.93011 0.00000 0.00081 0.00009 0.00090 0.93100 D58 1.87771 -0.00002 -0.00107 0.00023 -0.00084 1.87687 D59 -0.23656 -0.00002 -0.00136 0.00017 -0.00119 -0.23775 D60 -2.23435 -0.00002 -0.00141 0.00024 -0.00116 -2.23551 D61 2.48850 0.00001 0.00048 0.00044 0.00092 2.48942 D62 -1.75879 0.00002 0.00051 0.00054 0.00105 -1.75775 D63 0.38327 0.00001 0.00025 0.00056 0.00080 0.38407 D64 -0.63033 0.00002 0.00268 0.00029 0.00297 -0.62737 D65 1.40556 0.00003 0.00271 0.00038 0.00309 1.40865 D66 -2.73557 0.00002 0.00245 0.00040 0.00285 -2.73272 D67 2.14043 -0.00003 -0.00009 -0.00108 -0.00117 2.13926 D68 0.12819 0.00001 -0.00156 -0.00108 -0.00264 0.12555 D69 -1.99433 -0.00002 0.00017 -0.00070 -0.00053 -1.99485 D70 -1.02930 -0.00004 0.00020 -0.00074 -0.00054 -1.02984 D71 -3.04153 -0.00001 -0.00127 -0.00075 -0.00202 -3.04355 D72 1.11913 -0.00004 0.00046 -0.00036 0.00010 1.11923 D73 2.77528 -0.00003 0.00181 -0.00002 0.00179 2.77707 D74 0.76510 -0.00003 0.00187 0.00006 0.00192 0.76702 D75 -1.40258 -0.00005 0.00182 0.00006 0.00188 -1.40069 D76 -1.37082 0.00001 0.00236 0.00036 0.00271 -1.36810 D77 2.90219 0.00001 0.00242 0.00043 0.00285 2.90503 D78 0.73451 -0.00001 0.00237 0.00043 0.00280 0.73732 D79 0.68117 -0.00002 0.00302 0.00009 0.00311 0.68428 D80 -1.32901 -0.00002 0.00308 0.00016 0.00324 -1.32577 D81 2.78650 -0.00004 0.00303 0.00017 0.00320 2.78970 D82 -3.09055 0.00001 -0.00032 0.00022 -0.00010 -3.09065 D83 -1.07404 0.00001 -0.00029 0.00028 -0.00001 -1.07405 D84 1.05364 0.00001 -0.00043 0.00033 -0.00010 1.05354 D85 -0.99828 -0.00001 -0.00019 0.00023 0.00004 -0.99824 D86 1.01823 -0.00001 -0.00016 0.00029 0.00013 1.01836 D87 -3.13728 0.00000 -0.00030 0.00034 0.00004 -3.13724 D88 1.03591 -0.00001 -0.00023 0.00023 0.00000 1.03590 D89 3.05241 -0.00001 -0.00021 0.00029 0.00009 3.05250 D90 -1.10309 0.00000 -0.00034 0.00034 0.00000 -1.10309 D91 1.12082 0.00000 -0.00161 -0.00053 -0.00214 1.11868 D92 -3.11878 0.00001 -0.00188 -0.00047 -0.00234 -3.12112 D93 -1.02148 0.00001 -0.00142 -0.00040 -0.00182 -1.02330 D94 -1.01611 -0.00002 -0.00135 -0.00041 -0.00176 -1.01787 D95 1.02747 0.00000 -0.00161 -0.00035 -0.00196 1.02551 D96 3.12477 -0.00001 -0.00115 -0.00029 -0.00144 3.12333 D97 -3.03432 0.00000 -0.00168 -0.00048 -0.00216 -3.03648 D98 -0.99074 0.00001 -0.00194 -0.00042 -0.00236 -0.99310 D99 1.10656 0.00001 -0.00148 -0.00036 -0.00184 1.10472 D100 1.39554 0.00000 0.00134 0.00025 0.00159 1.39713 D101 -2.81871 0.00002 0.00135 0.00032 0.00167 -2.81704 D102 -0.76001 -0.00001 0.00192 0.00023 0.00215 -0.75786 D103 -0.76561 0.00000 0.00161 0.00041 0.00201 -0.76360 D104 1.30332 0.00002 0.00162 0.00047 0.00209 1.30541 D105 -2.92116 -0.00001 0.00219 0.00038 0.00257 -2.91858 D106 -2.78101 -0.00001 0.00136 0.00029 0.00165 -2.77936 D107 -0.71207 0.00001 0.00137 0.00036 0.00172 -0.71034 D108 1.34664 -0.00001 0.00194 0.00026 0.00221 1.34885 D109 -2.98547 0.00001 -0.00080 -0.00033 -0.00114 -2.98661 D110 1.23065 0.00002 -0.00090 -0.00038 -0.00128 1.22938 D111 -0.87013 0.00001 -0.00058 -0.00057 -0.00115 -0.87129 D112 1.22176 0.00000 -0.00084 -0.00029 -0.00113 1.22063 D113 -0.84530 0.00001 -0.00094 -0.00033 -0.00127 -0.84657 D114 -2.94609 0.00000 -0.00063 -0.00052 -0.00115 -2.94723 D115 -0.87046 0.00002 -0.00122 -0.00029 -0.00151 -0.87197 D116 -2.93751 0.00003 -0.00132 -0.00033 -0.00165 -2.93917 D117 1.24488 0.00002 -0.00101 -0.00053 -0.00153 1.24335 D118 0.92031 0.00000 0.00020 -0.00017 0.00003 0.92034 D119 2.99410 -0.00001 0.00032 -0.00016 0.00016 2.99427 D120 -1.18157 -0.00002 0.00047 -0.00022 0.00025 -1.18131 D121 3.02337 0.00002 0.00027 -0.00029 -0.00002 3.02334 D122 -1.18602 0.00001 0.00039 -0.00028 0.00011 -1.18592 D123 0.92149 0.00000 0.00054 -0.00034 0.00020 0.92169 D124 -1.18391 0.00002 0.00040 -0.00029 0.00011 -1.18379 D125 0.88989 0.00001 0.00052 -0.00028 0.00024 0.89013 D126 2.99741 0.00000 0.00068 -0.00034 0.00033 2.99774 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.054203 0.001800 NO RMS Displacement 0.012604 0.001200 NO Predicted change in Energy=-6.401946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829193 -1.118575 -1.338990 2 8 0 -3.391728 1.035705 0.502489 3 8 0 -3.057618 -1.733694 -1.358961 4 8 0 -1.263639 -1.038104 -2.439078 5 6 0 -3.743100 -2.022577 -0.133460 6 1 0 -4.240049 -2.976156 -0.329178 7 6 0 -4.791881 -0.977827 0.259012 8 1 0 -5.255610 -0.572621 -0.650343 9 1 0 -5.581137 -1.508888 0.807329 10 6 0 -4.319180 0.174866 1.152775 11 1 0 -3.835301 -0.261048 2.042895 12 8 0 -1.408781 -0.691649 -0.219283 13 1 0 0.013924 0.302440 -0.301774 14 1 0 -2.601464 0.498892 0.282147 15 7 0 0.873619 0.878164 -0.258473 16 7 0 3.185412 0.924323 -0.312377 17 6 0 2.034320 0.269332 -0.411614 18 6 0 2.012275 -1.211415 -0.668594 19 1 0 2.529162 -1.421026 -1.612731 20 1 0 0.969074 -1.501085 -0.809293 21 6 0 2.638392 -2.029213 0.477232 22 1 0 2.254082 -3.051131 0.395966 23 1 0 2.281757 -1.635393 1.437522 24 6 0 4.167974 -2.078420 0.457263 25 1 0 4.510330 -2.722214 1.275285 26 1 0 4.491439 -2.560308 -0.475877 27 6 0 4.861179 -0.718766 0.569560 28 1 0 4.646332 -0.252914 1.539986 29 1 0 5.945435 -0.871072 0.523771 30 6 0 4.477788 0.260849 -0.540939 31 1 0 5.215134 1.061954 -0.613125 32 1 0 4.461532 -0.238057 -1.515500 33 6 0 3.228946 2.345572 0.064509 34 1 0 4.105603 2.487474 0.701202 35 1 0 3.367117 2.943470 -0.843675 36 6 0 1.967818 2.756313 0.808202 37 1 0 1.959265 3.841422 0.933479 38 1 0 1.957203 2.299219 1.803462 39 6 0 0.745496 2.301139 0.026599 40 1 0 -0.173467 2.445614 0.597553 41 1 0 0.653766 2.854277 -0.915050 42 6 0 -5.487327 1.037770 1.606460 43 1 0 -6.212088 0.445709 2.175182 44 1 0 -5.131971 1.853594 2.244509 45 1 0 -5.998999 1.472535 0.739283 46 1 0 -3.013559 -2.171451 0.668278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.236276 0.000000 3 O 1.373971 3.353534 0.000000 4 O 1.239564 4.181179 2.206549 0.000000 5 C 2.435890 3.143403 1.433594 3.526015 0.000000 6 H 3.206642 4.184058 2.000577 4.131191 1.092967 7 C 3.369116 2.464553 2.489345 4.442051 1.531496 8 H 3.537321 2.718417 2.584840 4.399100 2.158061 9 H 4.340059 3.370666 3.333391 5.422322 2.127755 10 C 3.752588 1.422702 3.397492 4.869191 2.610560 11 H 4.024546 2.061838 3.787624 5.225451 2.801430 12 O 1.269943 2.727048 2.259067 2.251351 2.688453 13 H 2.547976 3.575330 3.833778 2.827948 4.421454 14 H 2.416752 0.980426 2.808158 3.399587 2.798905 15 N 3.529827 4.335559 4.846391 3.604857 5.453808 16 N 5.511228 6.628363 6.865553 5.307356 7.531302 17 C 4.208686 5.555620 5.553144 4.086139 6.221639 18 C 3.900631 5.968604 5.143267 3.727769 5.836839 19 H 4.377404 6.750306 5.601274 3.900618 6.472355 20 H 2.873533 5.212742 4.070687 2.802777 4.788872 21 C 4.907875 6.764371 5.991950 4.971218 6.410650 22 H 4.839213 6.970563 5.747136 4.946121 6.107733 23 H 4.987587 6.340149 6.028176 5.287212 6.238333 24 C 6.333548 8.176119 7.458330 6.242873 7.933295 25 H 7.042417 8.784173 8.074049 7.069048 8.401974 26 H 6.540179 8.719681 7.645351 6.268348 8.259179 27 C 6.968751 8.437603 8.213198 6.831345 8.730852 28 H 7.139349 8.206544 8.363459 7.167791 8.735829 29 H 7.998498 9.529894 9.238169 7.795968 9.778836 30 C 6.505205 7.976116 7.837710 6.184997 8.541842 31 H 7.409732 8.678903 8.764151 7.051159 9.486536 32 H 6.354502 8.207829 7.668054 5.854115 8.509438 33 C 6.289268 6.763203 7.628077 6.156341 8.229784 34 H 7.237940 7.639182 8.565878 7.149812 9.090619 35 H 6.614166 7.150785 7.963580 6.312063 8.701794 36 C 5.834594 5.637260 7.078966 5.948507 7.505938 37 H 6.642146 6.057304 7.842596 6.750631 8.248746 38 H 5.991087 5.648014 7.170337 6.285753 7.411008 39 C 4.493139 4.352519 5.715184 4.611586 6.234391 40 H 4.381218 3.514838 5.441772 4.748251 5.765535 41 H 4.704079 4.656463 5.917846 4.598883 6.612640 42 C 5.167924 2.368605 4.730562 6.206058 3.928787 43 H 5.831480 3.331730 5.214464 6.926777 4.185471 44 H 5.708205 2.594614 5.491500 6.727696 4.754830 45 H 5.331075 2.654196 4.830554 6.231286 4.250479 46 H 2.557419 3.233628 2.074432 3.741972 1.094156 6 7 8 9 10 6 H 0.000000 7 C 2.154949 0.000000 8 H 2.628971 1.098254 0.000000 9 H 2.289769 1.097999 1.762773 0.000000 10 C 3.483013 1.533284 2.164919 2.132345 0.000000 11 H 3.627997 2.147338 3.060701 2.476221 1.102939 12 O 3.639660 3.428707 3.872735 4.373827 3.332238 13 H 5.370868 5.004930 5.353057 5.984623 4.572502 14 H 3.890326 2.641810 3.010344 3.631177 1.952827 15 N 6.403935 5.984179 6.310768 6.964038 5.426915 16 N 8.387580 8.220820 8.579390 9.166605 7.682920 17 C 7.064537 6.971525 7.342272 7.914737 6.543943 18 C 6.505464 6.871067 7.295926 7.741236 6.732494 19 H 7.063155 7.569513 7.889782 8.464122 7.556102 20 H 5.435192 5.882490 6.295555 6.746762 5.884229 21 C 6.989990 7.507463 8.106070 8.242594 7.329538 22 H 6.534921 7.345948 7.977045 7.996148 7.361221 23 H 6.888602 7.201225 7.893071 7.889122 6.850583 24 C 8.492306 9.029375 9.607193 9.772005 8.808678 25 H 8.899883 9.518762 10.183437 10.174913 9.293456 26 H 8.742616 9.445864 9.949186 10.208275 9.368067 27 C 9.419973 9.661528 10.191121 10.474864 9.242169 28 H 9.480379 9.552292 10.146340 10.330314 8.984060 29 H 10.435659 10.741111 11.266368 11.547687 10.336921 30 C 9.301813 9.386213 9.769630 10.302027 8.958945 31 H 10.285302 10.249960 10.597627 11.188672 9.736963 32 H 9.199025 9.451022 9.761316 10.385843 9.186462 33 C 9.179415 8.684267 9.000809 9.645009 7.929091 34 H 10.028103 9.558717 9.940985 10.479270 8.748088 35 H 9.652754 9.119306 9.314060 10.130180 8.410121 36 C 8.525987 7.742025 8.086228 8.670563 6.805068 37 H 9.300815 8.322142 8.605039 9.246588 7.273967 38 H 8.413303 7.659928 8.142070 8.504147 6.658021 39 C 7.268568 6.439579 6.688051 7.426448 5.607160 40 H 6.840432 5.758846 6.041123 6.702610 4.759359 41 H 7.634567 6.761547 6.836258 7.802423 6.015424 42 C 4.627526 2.522279 2.782123 2.670744 1.521513 43 H 4.676528 2.777616 3.152052 2.467705 2.168357 44 H 5.544896 3.474882 3.779150 3.684226 2.161167 45 H 4.901669 2.773458 2.581928 3.011332 2.162571 46 H 1.773907 2.180520 3.053164 2.655331 2.728477 11 12 13 14 15 11 H 0.000000 12 O 3.345275 0.000000 13 H 4.542193 1.737558 0.000000 14 H 2.280372 1.758214 2.686971 0.000000 15 N 5.363584 2.770415 1.035572 3.537276 0.000000 16 N 7.499522 4.871000 3.231902 5.832872 2.312882 17 C 6.384227 3.579863 2.023650 4.693026 1.319604 18 C 6.515329 3.489363 2.533717 5.011552 2.414763 19 H 7.430716 4.240410 3.318941 5.796548 3.140241 20 H 5.723171 2.580212 2.102996 4.235552 2.444042 21 C 6.891038 4.319007 3.596011 5.821123 3.479731 22 H 6.897646 4.400256 4.092871 6.015975 4.215843 23 H 6.298706 4.154001 3.453030 5.453065 3.343235 24 C 8.358796 5.786281 4.847759 7.245585 4.484021 25 H 8.734765 6.433724 5.643875 7.870164 5.342359 26 H 8.998078 6.194378 5.317309 7.761609 4.995895 27 C 8.832269 6.319446 5.029708 7.566792 4.374523 28 H 8.496534 6.320753 5.015945 7.394453 4.329798 29 H 9.916787 7.393836 6.102580 8.659369 5.421720 30 C 8.721010 5.971801 4.470460 7.130915 3.667546 31 H 9.524450 6.863416 5.265585 7.887823 4.359851 32 H 9.027743 6.028806 4.641820 7.325336 3.962220 33 C 7.785375 5.551015 3.826868 6.119745 2.793773 34 H 8.509552 6.431372 4.745753 7.008197 3.735850 35 H 8.395001 6.034332 4.302627 6.547320 3.290210 36 C 6.656210 4.934125 3.327348 5.123576 2.421262 37 H 7.185962 5.763795 4.223103 5.691835 3.373466 38 H 6.337618 4.936258 3.492203 5.131961 2.728576 39 C 5.622628 3.695693 2.153561 3.809927 1.456893 40 H 4.777453 3.469242 2.331759 3.127999 2.070282 41 H 6.213405 4.160743 2.701366 4.192569 2.093908 42 C 2.146298 4.791531 5.869056 3.220621 6.630617 43 H 2.483168 5.486238 6.702168 4.077133 7.504461 44 H 2.488717 5.139133 5.947257 3.477003 6.579020 45 H 3.063708 5.164557 6.213547 3.563734 6.970056 46 H 2.492884 2.356457 4.028249 2.729406 5.026846 16 17 18 19 20 16 N 0.000000 17 C 1.328110 0.000000 18 C 2.462625 1.503043 0.000000 19 H 2.760841 2.131868 1.096587 0.000000 20 H 3.322903 2.104109 1.091774 1.756643 0.000000 21 C 3.105815 2.537373 1.540693 2.179397 2.172715 22 H 4.144076 3.424318 2.139232 2.601496 2.346601 23 H 3.229688 2.666177 2.165203 3.067769 2.605639 24 C 3.251806 3.289281 2.581916 2.720799 3.488615 25 H 4.192054 4.233864 3.507344 3.736142 4.286854 26 H 3.724928 3.748123 2.828941 2.537899 3.693260 27 C 2.507140 3.151218 3.145153 3.270148 4.202587 28 H 2.636556 3.302135 3.568587 3.973226 4.538642 29 H 3.397104 4.179987 4.123993 4.066696 5.190197 30 C 1.470603 2.446903 2.874476 2.788294 3.935415 31 H 2.056492 3.284271 3.928052 3.791945 4.963534 32 H 2.104071 2.714290 2.768310 2.267801 3.780374 33 C 1.471016 2.442253 3.830129 4.182116 4.546133 34 H 2.077868 3.232450 4.465440 4.807892 5.294149 35 H 2.095769 3.018947 4.373708 4.510259 5.050333 36 C 2.468688 2.770821 4.233884 4.860677 4.662534 37 H 3.400744 3.817687 5.301001 5.873783 5.706147 38 H 2.806353 3.005487 4.294025 5.083084 4.716482 39 C 2.822006 2.445677 3.798165 4.441101 3.899437 40 H 3.797943 3.260206 4.444599 5.209651 4.342931 41 H 3.239934 2.973436 4.293733 4.720390 4.368041 42 C 8.883198 7.825489 8.153449 8.981813 7.346208 43 H 9.732935 8.644412 8.858513 9.707854 8.016620 44 H 8.751005 7.805165 8.301850 9.181198 7.602785 45 H 9.260666 8.204052 8.565408 9.307749 7.732694 46 H 6.998053 5.710049 5.288468 6.040521 4.300462 21 22 23 24 25 21 C 0.000000 22 H 1.094813 0.000000 23 H 1.097469 1.757817 0.000000 24 C 1.530503 2.147768 2.171404 0.000000 25 H 2.149719 2.443777 2.484761 1.095828 0.000000 26 H 2.150409 2.450874 3.065820 1.098906 1.758732 27 C 2.581971 3.502430 2.871755 1.530295 2.152893 28 H 2.883836 3.855083 2.740978 2.175682 2.487169 29 H 3.504282 4.288949 3.852488 2.149763 2.459884 30 C 3.108767 4.097788 3.511778 2.562142 3.492620 31 H 4.169387 5.167549 4.481688 3.479112 4.287513 32 H 3.240843 4.054618 3.927378 2.713836 3.736562 33 C 4.433716 5.494054 4.316296 4.539575 5.365667 34 H 4.754296 5.847859 4.567999 4.572832 5.256827 35 H 5.196481 6.221801 5.229517 5.249113 6.156046 36 C 4.843601 5.829090 4.447660 5.323391 6.057788 37 H 5.927371 6.919764 5.509407 6.336380 7.050255 38 H 4.578016 5.540346 3.964899 5.085616 5.657935 39 C 4.747428 5.573066 4.455006 5.574887 6.400568 40 H 5.286313 6.012307 4.836144 6.271736 7.007405 41 H 5.452125 6.257286 5.323728 6.210025 7.125161 42 C 8.758359 8.838202 8.217847 10.210589 10.686454 43 H 9.345548 9.331106 8.776134 10.819804 11.216764 44 H 8.864424 9.056888 8.233324 10.253973 10.716874 45 H 9.323918 9.417790 8.872299 10.772937 11.328249 46 H 5.656968 5.347526 5.377682 7.185235 7.568402 26 27 28 29 30 26 H 0.000000 27 C 2.149633 0.000000 28 H 3.067859 1.097681 0.000000 29 H 2.442727 1.095859 1.761386 0.000000 30 C 2.821939 1.529655 2.150025 2.137485 0.000000 31 H 3.696397 2.166793 2.586175 2.358487 1.091174 32 H 2.544515 2.176758 3.061106 2.600250 1.094961 33 C 5.094464 3.508480 3.307287 4.235214 2.504445 34 H 5.197546 3.296695 2.916449 3.833575 2.576683 35 H 5.629471 4.200170 4.187493 4.802953 2.919194 36 C 6.023618 4.528207 4.094556 5.390757 3.787805 37 H 7.027114 5.417459 4.934751 6.185872 4.619239 38 H 5.935717 4.366214 3.716749 5.253033 4.000565 39 C 6.157778 5.133564 4.902046 6.111421 4.291257 40 H 6.926244 5.946574 5.603633 6.960375 5.263415 41 H 6.651191 5.716033 5.623382 6.629495 4.635620 42 C 10.810090 10.547613 10.215740 11.641475 10.223426 43 H 11.429337 11.249500 10.899396 12.339629 11.031089 44 H 10.931288 10.453972 10.027410 11.536624 10.131290 45 H 11.304412 11.080346 10.813944 12.174089 10.624040 46 H 7.601664 8.008216 7.944469 9.054029 7.968598 31 32 33 34 35 31 H 0.000000 32 H 1.752776 0.000000 33 C 2.460042 3.269685 0.000000 34 H 2.233970 3.531143 1.092722 0.000000 35 H 2.647342 3.430919 1.096071 1.771987 0.000000 36 C 3.928878 4.537009 1.520602 2.157278 2.172962 37 H 4.551715 5.375964 2.145872 2.548312 2.438574 38 H 4.240853 4.870826 2.154864 2.421991 3.067614 39 C 4.682146 4.757574 2.484137 3.432219 2.835995 40 H 5.693617 5.757630 3.445368 4.280530 3.854963 41 H 4.910159 4.941878 2.801762 3.829099 2.715755 42 C 10.930225 10.504959 8.947702 9.743995 9.382752 43 H 11.778616 11.314364 9.858881 10.620554 10.349564 44 H 10.763612 10.514180 8.654443 9.387033 9.108195 45 H 11.302848 10.836646 9.293680 10.155518 9.612156 46 H 8.933548 8.023957 7.728965 8.508181 8.316336 36 37 38 39 40 36 C 0.000000 37 H 1.092350 0.000000 38 H 1.095258 1.770668 0.000000 39 C 1.520578 2.160588 2.150693 0.000000 40 H 2.173939 2.570928 2.452632 1.091492 0.000000 41 H 2.169315 2.468976 3.065509 1.095938 1.771803 42 C 7.692191 7.985305 7.553217 6.552873 5.589009 43 H 8.609204 8.935530 8.385165 7.514453 6.553890 44 H 7.299650 7.480367 7.116846 6.297940 5.258300 45 H 8.069884 8.305619 8.069513 6.832475 5.907944 46 H 7.008321 7.807301 6.781151 5.877611 5.421108 41 42 43 44 45 41 H 0.000000 42 C 6.882640 0.000000 43 H 7.905104 1.095107 0.000000 44 H 6.667753 1.094968 1.775837 0.000000 45 H 6.993233 1.096733 1.778084 1.778384 0.000000 46 H 6.419824 4.159184 4.398963 4.813852 4.711319 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844519 -1.275563 1.011675 2 8 0 3.322478 1.394100 -0.066294 3 8 0 3.106880 -1.807820 0.907059 4 8 0 1.246120 -1.544512 2.063390 5 6 0 3.840860 -1.695924 -0.319294 6 1 0 4.389108 -2.639220 -0.384054 7 6 0 4.834697 -0.531109 -0.350517 8 1 0 5.248797 -0.382875 0.655818 9 1 0 5.668862 -0.841010 -0.993736 10 6 0 4.317159 0.805254 -0.895722 11 1 0 3.884297 0.621096 -1.893313 12 8 0 1.428982 -0.565288 0.044414 13 1 0 -0.052840 0.289992 0.347410 14 1 0 2.560497 0.777591 -0.043134 15 7 0 -0.944277 0.809818 0.434193 16 7 0 -3.255254 0.722395 0.400022 17 6 0 -2.069754 0.125256 0.356528 18 6 0 -1.965171 -1.363590 0.178946 19 1 0 -2.493351 -1.862441 1.000333 20 1 0 -0.910489 -1.628816 0.275238 21 6 0 -2.510113 -1.846211 -1.178939 22 1 0 -2.067092 -2.827466 -1.377651 23 1 0 -2.152530 -1.174611 -1.969842 24 6 0 -4.033922 -1.975773 -1.239431 25 1 0 -4.314933 -2.372398 -2.221552 26 1 0 -4.352368 -2.722075 -0.498339 27 6 0 -4.804733 -0.678142 -0.986830 28 1 0 -4.592711 0.058141 -1.772856 29 1 0 -5.878648 -0.891386 -1.033096 30 6 0 -4.510822 -0.042786 0.373237 31 1 0 -5.296852 0.665339 0.640398 32 1 0 -4.490360 -0.800270 1.163642 33 6 0 -3.374501 2.187883 0.444869 34 1 0 -4.240907 2.463337 -0.161354 35 1 0 -3.572594 2.490492 1.479547 36 6 0 -2.121170 2.858531 -0.095152 37 1 0 -2.174829 3.932620 0.096376 38 1 0 -2.056544 2.709281 -1.178267 39 6 0 -0.894784 2.259069 0.574760 40 1 0 0.028618 2.608108 0.109082 41 1 0 -0.861662 2.520759 1.638480 42 6 0 5.442708 1.819858 -1.032547 43 1 0 6.216745 1.454286 -1.715543 44 1 0 5.055811 2.766216 -1.424557 45 1 0 5.903983 2.010934 -0.056053 46 1 0 3.143191 -1.643472 -1.160534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5606736 0.1511538 0.1325427 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.2614488397 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.2245303569 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373443245 A.U. after 10 cycles Convg = 0.6673D-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 6 -0.000672271 0.000068971 -0.001467902 2 8 0.000019946 0.000065373 -0.000112776 3 8 0.000416170 -0.000054757 0.000146323 4 8 -0.000083208 -0.000116902 0.000645163 5 6 -0.000038230 -0.000075694 0.000303567 6 1 -0.000064360 0.000084841 -0.000075266 7 6 0.000205022 0.000211382 -0.000163563 8 1 -0.000019272 -0.000064529 0.000084799 9 1 0.000017430 -0.000047416 -0.000005274 10 6 0.000078884 0.000008544 0.000103775 11 1 -0.000021596 0.000000311 -0.000127954 12 8 0.000381779 0.000810938 0.000851376 13 1 -0.000103268 -0.001405686 -0.000283174 14 1 -0.000086964 -0.000112364 0.000154142 15 7 0.000385889 0.000492920 -0.000081391 16 7 0.000360463 0.000153351 0.000078086 17 6 -0.000729411 0.000125040 -0.000110638 18 6 0.000093977 -0.000048213 0.000245814 19 1 -0.000102788 -0.000003173 0.000027007 20 1 0.000105164 0.000037897 -0.000158182 21 6 0.000072420 0.000066494 -0.000049222 22 1 -0.000025900 0.000027453 -0.000003227 23 1 0.000013061 0.000001284 0.000014772 24 6 -0.000060821 0.000015919 -0.000036372 25 1 0.000056079 -0.000001127 0.000002750 26 1 0.000001998 -0.000025547 0.000012044 27 6 0.000036425 -0.000087137 0.000040655 28 1 -0.000002438 0.000001743 -0.000024833 29 1 -0.000005069 0.000025326 -0.000053099 30 6 -0.000151864 0.000093017 0.000070921 31 1 0.000031283 -0.000015832 -0.000034386 32 1 0.000032735 -0.000025862 -0.000011727 33 6 0.000012789 -0.000232299 -0.000051566 34 1 0.000015888 0.000013655 -0.000018539 35 1 0.000001842 0.000050374 0.000057117 36 6 -0.000064366 0.000022616 -0.000064518 37 1 -0.000029160 -0.000002548 -0.000015614 38 1 0.000052840 0.000017316 0.000000984 39 6 0.000134381 0.000053020 0.000119095 40 1 -0.000021532 -0.000021337 -0.000004870 41 1 -0.000071905 -0.000004073 0.000037071 42 6 -0.000119692 -0.000048382 0.000029474 43 1 0.000069678 0.000016741 -0.000043723 44 1 -0.000023307 -0.000073539 -0.000117834 45 1 0.000001023 -0.000026664 0.000130509 46 1 -0.000099746 0.000028557 -0.000039792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467902 RMS 0.000250954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000799415 RMS 0.000117098 Search for a local minimum. Step number 24 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 18 19 20 21 22 23 24 DE= -8.61D-06 DEPred=-6.40D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.7223D-01 4.0249D-01 Trust test= 1.34D+00 RLast= 1.34D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00019 0.00300 0.00489 0.00550 0.00575 Eigenvalues --- 0.00604 0.00692 0.00754 0.00917 0.00920 Eigenvalues --- 0.01066 0.01219 0.01346 0.01608 0.01701 Eigenvalues --- 0.01833 0.02130 0.02650 0.03011 0.03419 Eigenvalues --- 0.03496 0.03644 0.03695 0.03864 0.04496 Eigenvalues --- 0.04565 0.04669 0.04734 0.04765 0.04773 Eigenvalues --- 0.04978 0.05032 0.05238 0.05334 0.05520 Eigenvalues --- 0.05667 0.05723 0.05726 0.05827 0.05909 Eigenvalues --- 0.06106 0.06161 0.06470 0.07215 0.07325 Eigenvalues --- 0.07740 0.07857 0.08125 0.08510 0.08602 Eigenvalues --- 0.08730 0.08931 0.09068 0.09086 0.09321 Eigenvalues --- 0.09396 0.09629 0.09807 0.10592 0.10719 Eigenvalues --- 0.11830 0.12057 0.12469 0.12674 0.12780 Eigenvalues --- 0.13888 0.14283 0.14692 0.16011 0.16062 Eigenvalues --- 0.16279 0.16451 0.17076 0.17756 0.19573 Eigenvalues --- 0.20018 0.20358 0.20607 0.22011 0.22645 Eigenvalues --- 0.23513 0.24460 0.25307 0.26118 0.27429 Eigenvalues --- 0.27654 0.28802 0.29000 0.29074 0.29192 Eigenvalues --- 0.29540 0.29777 0.30377 0.31376 0.31663 Eigenvalues --- 0.33418 0.33799 0.33901 0.33925 0.33937 Eigenvalues --- 0.33951 0.33978 0.34028 0.34124 0.34132 Eigenvalues --- 0.34142 0.34147 0.34178 0.34210 0.34236 Eigenvalues --- 0.34247 0.34272 0.34380 0.34464 0.34507 Eigenvalues --- 0.34539 0.34604 0.34623 0.34640 0.34887 Eigenvalues --- 0.36370 0.37031 0.40461 0.42153 0.46383 Eigenvalues --- 0.51150 0.53004 0.54208 0.58487 0.66967 Eigenvalues --- 0.82144 1.022541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.62427091D-06. DIIS coeffs: 2.82327 -3.57133 1.24307 0.24625 0.25874 Iteration 1 RMS(Cart)= 0.01042093 RMS(Int)= 0.00069077 Iteration 2 RMS(Cart)= 0.00059057 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59643 -0.00028 0.00009 -0.00026 -0.00016 2.59627 R2 2.34244 -0.00061 -0.00029 0.00005 -0.00024 2.34219 R3 2.39984 0.00080 0.00018 -0.00002 0.00016 2.40000 R4 2.68852 -0.00007 -0.00004 -0.00007 -0.00012 2.68840 R5 1.85274 0.00005 0.00005 0.00005 0.00009 1.85283 R6 2.70910 0.00003 -0.00046 0.00007 -0.00039 2.70871 R7 2.06541 -0.00003 -0.00003 -0.00004 -0.00006 2.06534 R8 2.89411 -0.00025 -0.00004 0.00010 0.00006 2.89417 R9 2.06766 -0.00010 -0.00003 0.00005 0.00002 2.06768 R10 2.07540 -0.00008 -0.00013 -0.00003 -0.00016 2.07524 R11 2.07492 0.00000 -0.00005 0.00005 0.00000 2.07492 R12 2.89749 -0.00023 -0.00025 0.00010 -0.00015 2.89734 R13 2.08425 -0.00012 -0.00013 0.00000 -0.00013 2.08412 R14 2.87524 -0.00003 0.00003 0.00002 0.00005 2.87529 R15 3.28351 -0.00034 -0.00290 0.00168 -0.00122 3.28229 R16 3.32254 0.00009 -0.00284 -0.00023 -0.00306 3.31948 R17 1.95695 0.00053 0.00067 -0.00014 0.00053 1.95748 R18 2.49369 -0.00032 -0.00021 -0.00008 -0.00029 2.49340 R19 2.75313 0.00006 0.00000 0.00003 0.00003 2.75316 R20 2.50976 0.00032 0.00015 -0.00006 0.00010 2.50986 R21 2.77904 -0.00008 -0.00004 0.00001 -0.00003 2.77901 R22 2.77982 -0.00014 -0.00010 0.00003 -0.00007 2.77975 R23 2.84034 -0.00003 -0.00001 -0.00005 -0.00006 2.84028 R24 2.07225 -0.00007 -0.00011 -0.00002 -0.00013 2.07212 R25 2.06315 -0.00009 -0.00019 0.00023 0.00005 2.06320 R26 2.91149 -0.00001 0.00004 -0.00003 0.00002 2.91151 R27 2.06890 -0.00002 -0.00004 0.00000 -0.00003 2.06886 R28 2.07392 0.00001 -0.00001 0.00001 0.00001 2.07392 R29 2.89223 0.00000 -0.00003 0.00003 0.00000 2.89223 R30 2.07081 0.00002 0.00001 0.00001 0.00002 2.07083 R31 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 R32 2.89184 -0.00005 -0.00004 0.00007 0.00003 2.89187 R33 2.07432 -0.00002 -0.00005 -0.00001 -0.00006 2.07426 R34 2.07087 -0.00001 -0.00003 -0.00001 -0.00004 2.07083 R35 2.89063 -0.00001 -0.00004 0.00012 0.00007 2.89070 R36 2.06202 0.00001 -0.00002 0.00001 -0.00001 2.06201 R37 2.06918 0.00002 -0.00002 0.00001 -0.00002 2.06916 R38 2.06495 0.00001 -0.00004 -0.00001 -0.00005 2.06490 R39 2.07127 -0.00002 -0.00004 0.00000 -0.00004 2.07124 R40 2.87352 0.00000 -0.00004 0.00013 0.00008 2.87360 R41 2.06424 0.00000 -0.00003 0.00002 -0.00001 2.06423 R42 2.06974 0.00000 -0.00002 -0.00001 -0.00003 2.06971 R43 2.87348 -0.00004 -0.00006 0.00006 0.00000 2.87348 R44 2.06262 0.00001 0.00001 0.00002 0.00003 2.06265 R45 2.07102 -0.00003 -0.00006 -0.00001 -0.00007 2.07095 R46 2.06945 -0.00008 -0.00010 -0.00002 -0.00012 2.06933 R47 2.06919 -0.00014 -0.00024 0.00002 -0.00023 2.06896 R48 2.07253 -0.00011 -0.00023 0.00003 -0.00020 2.07233 A1 2.00875 0.00003 0.00009 0.00008 0.00017 2.00892 A2 2.04800 0.00032 0.00003 0.00002 0.00005 2.04806 A3 2.22638 -0.00035 -0.00011 -0.00010 -0.00021 2.22617 A4 1.87222 -0.00037 0.00031 -0.00061 -0.00030 1.87192 A5 2.10052 0.00051 0.00058 -0.00034 0.00024 2.10076 A6 1.81331 0.00000 -0.00009 -0.00057 -0.00066 1.81265 A7 1.99221 -0.00014 -0.00004 0.00075 0.00071 1.99292 A8 1.91239 0.00012 0.00035 0.00000 0.00035 1.91273 A9 1.90678 -0.00003 -0.00032 -0.00007 -0.00039 1.90639 A10 1.89195 0.00005 -0.00016 -0.00005 -0.00021 1.89174 A11 1.94083 0.00001 0.00022 -0.00013 0.00010 1.94092 A12 1.90568 0.00001 -0.00011 0.00007 -0.00004 1.90564 A13 1.86532 -0.00003 -0.00027 -0.00003 -0.00030 1.86501 A14 2.03880 -0.00004 0.00053 0.00001 0.00055 2.03935 A15 1.86338 -0.00002 -0.00022 -0.00004 -0.00025 1.86312 A16 1.91288 0.00004 0.00010 -0.00001 0.00009 1.91297 A17 1.86933 0.00002 -0.00011 -0.00001 -0.00012 1.86921 A18 1.97080 -0.00009 0.00023 -0.00016 0.00007 1.97087 A19 1.89867 -0.00006 -0.00007 -0.00004 -0.00010 1.89856 A20 1.86882 0.00025 0.00011 0.00024 0.00034 1.86916 A21 1.88448 0.00005 -0.00001 0.00000 -0.00001 1.88447 A22 1.94280 -0.00016 -0.00032 0.00006 -0.00026 1.94254 A23 1.89688 0.00002 0.00006 -0.00011 -0.00005 1.89683 A24 2.00593 -0.00046 -0.00285 -0.00315 -0.00600 1.99993 A25 3.05011 0.00008 -0.00350 -0.00474 -0.00825 3.04186 A26 2.05878 0.00020 0.00116 -0.00068 0.00048 2.05926 A27 2.06938 -0.00016 -0.00127 0.00038 -0.00089 2.06849 A28 2.15399 -0.00004 0.00003 0.00027 0.00030 2.15429 A29 2.12652 0.00004 -0.00007 0.00002 -0.00004 2.12648 A30 2.11915 -0.00002 -0.00015 -0.00020 -0.00036 2.11880 A31 2.03723 -0.00002 0.00020 0.00019 0.00039 2.03762 A32 2.12485 0.00004 0.00007 0.00017 0.00023 2.12508 A33 2.05045 0.00009 0.00031 -0.00035 -0.00004 2.05041 A34 2.10755 -0.00013 -0.00037 0.00017 -0.00020 2.10735 A35 1.90562 0.00001 0.00028 -0.00008 0.00020 1.90582 A36 1.87280 -0.00007 0.00007 0.00007 0.00014 1.87294 A37 1.97122 0.00006 0.00005 -0.00020 -0.00015 1.97108 A38 1.86368 -0.00007 0.00001 -0.00023 -0.00022 1.86346 A39 1.92549 -0.00002 0.00003 -0.00004 -0.00001 1.92548 A40 1.92124 0.00009 -0.00044 0.00047 0.00004 1.92128 A41 1.87297 -0.00003 -0.00015 0.00006 -0.00010 1.87288 A42 1.90521 0.00000 -0.00012 0.00003 -0.00009 1.90512 A43 1.99710 0.00003 0.00026 -0.00018 0.00008 1.99718 A44 1.86067 0.00000 0.00001 0.00000 0.00001 1.86068 A45 1.89635 -0.00001 0.00004 0.00009 0.00013 1.89649 A46 1.92593 0.00001 -0.00006 0.00001 -0.00005 1.92588 A47 1.89798 0.00004 0.00005 -0.00006 0.00000 1.89798 A48 1.89584 -0.00002 0.00005 -0.00002 0.00004 1.89588 A49 2.00776 0.00001 -0.00023 0.00005 -0.00018 2.00758 A50 1.85907 -0.00001 0.00002 -0.00004 -0.00002 1.85905 A51 1.90253 -0.00003 0.00010 -0.00002 0.00007 1.90260 A52 1.89504 0.00001 0.00003 0.00008 0.00010 1.89514 A53 1.93188 0.00000 -0.00001 -0.00008 -0.00009 1.93179 A54 1.89826 0.00002 0.00011 0.00000 0.00011 1.89837 A55 1.98471 -0.00001 -0.00038 0.00011 -0.00026 1.98444 A56 1.86458 0.00001 0.00005 0.00001 0.00007 1.86465 A57 1.89755 0.00000 0.00001 0.00003 0.00004 1.89759 A58 1.88248 -0.00003 0.00024 -0.00007 0.00016 1.88264 A59 1.97834 0.00005 0.00012 0.00002 0.00014 1.97849 A60 1.84720 0.00001 0.00000 0.00011 0.00011 1.84731 A61 1.90800 0.00001 -0.00008 -0.00005 -0.00013 1.90787 A62 1.92712 -0.00002 0.00019 0.00003 0.00022 1.92734 A63 1.93700 -0.00004 -0.00015 -0.00003 -0.00018 1.93682 A64 1.86050 0.00000 -0.00008 -0.00008 -0.00017 1.86033 A65 1.87391 0.00002 0.00007 -0.00003 0.00004 1.87395 A66 1.89492 0.00004 0.00028 -0.00004 0.00024 1.89516 A67 1.94093 -0.00003 -0.00020 0.00005 -0.00014 1.94079 A68 1.88685 -0.00002 -0.00004 -0.00001 -0.00005 1.88680 A69 1.92338 0.00001 0.00003 0.00003 0.00006 1.92344 A70 1.94169 -0.00003 -0.00013 -0.00001 -0.00013 1.94155 A71 1.90807 0.00002 0.00007 0.00005 0.00012 1.90818 A72 1.91743 -0.00004 -0.00007 -0.00018 -0.00025 1.91718 A73 1.91180 0.00002 -0.00009 0.00025 0.00016 1.91196 A74 1.88629 0.00000 0.00002 -0.00002 0.00000 1.88629 A75 1.92838 -0.00002 -0.00020 -0.00005 -0.00025 1.92813 A76 1.91173 0.00002 0.00027 -0.00006 0.00022 1.91195 A77 1.89891 0.00004 0.00036 -0.00005 0.00031 1.89922 A78 1.88145 -0.00005 -0.00018 -0.00008 -0.00026 1.88118 A79 1.90943 0.00000 0.00007 0.00003 0.00010 1.90953 A80 1.94796 0.00001 -0.00005 -0.00007 -0.00011 1.94785 A81 1.93676 0.00001 -0.00001 0.00009 0.00008 1.93685 A82 1.88828 -0.00002 -0.00020 0.00007 -0.00012 1.88816 A83 1.93515 -0.00006 0.00008 -0.00009 -0.00001 1.93514 A84 1.92532 -0.00002 -0.00010 0.00006 -0.00004 1.92528 A85 1.92543 0.00010 0.00001 0.00009 0.00010 1.92553 A86 1.89123 0.00004 0.00008 -0.00002 0.00006 1.89129 A87 1.89250 -0.00002 -0.00008 0.00000 -0.00009 1.89241 A88 1.89314 -0.00004 0.00001 -0.00004 -0.00003 1.89312 D1 3.01871 -0.00026 0.00569 -0.00216 0.00353 3.02224 D2 -0.13309 0.00018 0.00653 -0.00186 0.00468 -0.12841 D3 -2.97159 -0.00042 -0.00707 -0.00035 -0.00741 -2.97900 D4 0.15834 0.00009 -0.00610 0.00000 -0.00609 0.15225 D5 -1.08619 -0.00005 0.00004 0.00063 0.00067 -1.08552 D6 1.00552 -0.00009 0.00013 0.00051 0.00064 1.00616 D7 3.05255 0.00003 0.00022 0.00049 0.00071 3.05327 D8 -2.51462 -0.00011 -0.00532 -0.00028 -0.00560 -2.52022 D9 1.69358 -0.00001 -0.00486 -0.00022 -0.00508 1.68851 D10 -0.49593 0.00000 -0.00540 -0.00062 -0.00602 -0.50195 D11 0.59296 -0.00004 0.00018 -0.00137 -0.00118 0.59178 D12 2.60237 -0.00006 -0.00026 -0.00140 -0.00166 2.60071 D13 -1.58905 -0.00008 -0.00027 -0.00142 -0.00170 -1.59075 D14 -1.42820 0.00006 0.00053 -0.00106 -0.00053 -1.42874 D15 0.58121 0.00003 0.00008 -0.00109 -0.00101 0.58020 D16 2.67297 0.00002 0.00007 -0.00112 -0.00105 2.67192 D17 2.76739 0.00002 0.00080 -0.00088 -0.00008 2.76730 D18 -1.50638 -0.00001 0.00035 -0.00091 -0.00056 -1.50694 D19 0.58537 -0.00002 0.00034 -0.00094 -0.00060 0.58478 D20 1.16239 -0.00007 0.00031 0.00147 0.00178 1.16417 D21 -0.93745 0.00004 0.00026 0.00161 0.00187 -0.93558 D22 -3.01811 0.00007 0.00038 0.00171 0.00209 -3.01602 D23 -1.01599 -0.00010 -0.00005 0.00137 0.00133 -1.01466 D24 -3.11584 0.00001 -0.00010 0.00152 0.00142 -3.11442 D25 1.08669 0.00005 0.00002 0.00162 0.00164 1.08833 D26 -3.03118 -0.00011 0.00022 0.00143 0.00165 -3.02953 D27 1.15216 -0.00001 0.00017 0.00157 0.00174 1.15390 D28 -0.92850 0.00003 0.00029 0.00167 0.00196 -0.92654 D29 -3.07699 -0.00003 0.00166 0.00022 0.00188 -3.07512 D30 -0.98186 -0.00002 0.00174 0.00018 0.00192 -0.97994 D31 1.10940 -0.00002 0.00171 0.00022 0.00193 1.11132 D32 1.04446 0.00002 0.00151 0.00021 0.00172 1.04618 D33 3.13960 0.00002 0.00159 0.00017 0.00176 3.14136 D34 -1.05233 0.00002 0.00155 0.00021 0.00177 -1.05056 D35 -1.02878 0.00004 0.00167 0.00024 0.00191 -1.02687 D36 1.06635 0.00004 0.00175 0.00020 0.00196 1.06831 D37 -3.12557 0.00004 0.00172 0.00025 0.00196 -3.12361 D38 -2.82855 0.00016 -0.01989 -0.04578 -0.06567 -2.89422 D39 1.50707 0.00013 0.03147 0.04876 0.08023 1.58730 D40 -1.58728 0.00016 0.03325 0.04951 0.08276 -1.50453 D41 -3.09004 0.00001 -0.00080 0.00103 0.00024 -3.08980 D42 0.02375 -0.00001 -0.00071 0.00049 -0.00022 0.02353 D43 0.00185 -0.00003 -0.00270 0.00025 -0.00245 -0.00061 D44 3.11564 -0.00006 -0.00261 -0.00030 -0.00291 3.11273 D45 2.57423 0.00000 0.00062 -0.00016 0.00047 2.57470 D46 0.45905 -0.00002 0.00058 0.00000 0.00058 0.45963 D47 -1.59051 0.00003 0.00088 -0.00006 0.00082 -1.58969 D48 -0.51737 0.00003 0.00247 0.00066 0.00313 -0.51424 D49 -2.63255 0.00002 0.00243 0.00081 0.00325 -2.62931 D50 1.60107 0.00007 0.00273 0.00076 0.00349 1.60456 D51 -3.09377 0.00001 -0.00027 -0.00073 -0.00100 -3.09477 D52 0.07652 0.00003 -0.00037 -0.00016 -0.00053 0.07599 D53 0.07391 0.00000 0.00078 -0.00103 -0.00025 0.07366 D54 -3.03899 0.00003 0.00068 -0.00046 0.00022 -3.03877 D55 -1.23981 -0.00001 -0.00029 0.00033 0.00003 -1.23977 D56 2.92876 -0.00001 -0.00060 0.00020 -0.00039 2.92837 D57 0.93100 -0.00001 -0.00046 0.00027 -0.00020 0.93081 D58 1.87687 0.00000 -0.00130 0.00061 -0.00069 1.87618 D59 -0.23775 -0.00001 -0.00161 0.00049 -0.00112 -0.23887 D60 -2.23551 -0.00001 -0.00147 0.00055 -0.00092 -2.23643 D61 2.48942 0.00001 0.00089 0.00086 0.00175 2.49117 D62 -1.75775 0.00002 0.00102 0.00081 0.00184 -1.75591 D63 0.38407 0.00000 0.00092 0.00082 0.00174 0.38581 D64 -0.62737 0.00000 0.00189 0.00058 0.00247 -0.62490 D65 1.40865 0.00002 0.00202 0.00053 0.00255 1.41121 D66 -2.73272 0.00000 0.00193 0.00053 0.00246 -2.73026 D67 2.13926 -0.00004 -0.00023 0.00103 0.00080 2.14006 D68 0.12555 0.00007 -0.00041 0.00130 0.00089 0.12644 D69 -1.99485 -0.00003 0.00005 0.00079 0.00084 -1.99401 D70 -1.02984 -0.00006 -0.00013 0.00049 0.00036 -1.02948 D71 -3.04355 0.00005 -0.00032 0.00076 0.00044 -3.04311 D72 1.11923 -0.00005 0.00015 0.00025 0.00039 1.11963 D73 2.77707 -0.00004 -0.00021 -0.00028 -0.00049 2.77658 D74 0.76702 -0.00002 -0.00008 -0.00033 -0.00041 0.76661 D75 -1.40069 -0.00005 -0.00010 -0.00024 -0.00034 -1.40103 D76 -1.36810 0.00000 0.00021 -0.00055 -0.00034 -1.36844 D77 2.90503 0.00001 0.00034 -0.00060 -0.00026 2.90477 D78 0.73732 -0.00002 0.00032 -0.00050 -0.00019 0.73713 D79 0.68428 -0.00004 -0.00003 -0.00057 -0.00059 0.68369 D80 -1.32577 -0.00003 0.00010 -0.00061 -0.00052 -1.32629 D81 2.78970 -0.00006 0.00008 -0.00052 -0.00044 2.78926 D82 -3.09065 0.00001 -0.00001 0.00021 0.00020 -3.09045 D83 -1.07405 0.00001 0.00007 0.00013 0.00020 -1.07385 D84 1.05354 0.00002 -0.00001 0.00025 0.00024 1.05378 D85 -0.99824 -0.00001 0.00000 0.00023 0.00023 -0.99801 D86 1.01836 -0.00001 0.00008 0.00015 0.00023 1.01858 D87 -3.13724 -0.00001 -0.00001 0.00027 0.00026 -3.13697 D88 1.03590 -0.00002 0.00000 0.00029 0.00030 1.03620 D89 3.05250 -0.00002 0.00008 0.00021 0.00029 3.05280 D90 -1.10309 -0.00001 0.00000 0.00033 0.00033 -1.10276 D91 1.11868 0.00001 -0.00040 0.00007 -0.00033 1.11835 D92 -3.12112 0.00004 -0.00028 0.00004 -0.00023 -3.12135 D93 -1.02330 0.00001 -0.00014 0.00002 -0.00012 -1.02342 D94 -1.01787 -0.00002 -0.00039 0.00013 -0.00026 -1.01813 D95 1.02551 0.00000 -0.00026 0.00010 -0.00016 1.02536 D96 3.12333 -0.00002 -0.00012 0.00008 -0.00004 3.12329 D97 -3.03648 0.00000 -0.00047 0.00014 -0.00033 -3.03681 D98 -0.99310 0.00003 -0.00035 0.00011 -0.00023 -0.99333 D99 1.10472 0.00001 -0.00021 0.00009 -0.00012 1.10460 D100 1.39713 -0.00001 0.00069 -0.00038 0.00031 1.39744 D101 -2.81704 0.00002 0.00090 -0.00020 0.00070 -2.81635 D102 -0.75786 -0.00002 0.00082 -0.00030 0.00051 -0.75734 D103 -0.76360 0.00000 0.00095 -0.00037 0.00058 -0.76301 D104 1.30541 0.00002 0.00116 -0.00019 0.00097 1.30638 D105 -2.91858 -0.00002 0.00108 -0.00030 0.00079 -2.91780 D106 -2.77936 0.00000 0.00076 -0.00036 0.00040 -2.77896 D107 -0.71034 0.00003 0.00097 -0.00018 0.00079 -0.70956 D108 1.34885 -0.00002 0.00089 -0.00029 0.00060 1.34945 D109 -2.98661 0.00001 -0.00057 -0.00015 -0.00072 -2.98733 D110 1.22938 0.00002 -0.00060 -0.00005 -0.00064 1.22873 D111 -0.87129 0.00001 -0.00083 -0.00002 -0.00085 -0.87214 D112 1.22063 0.00000 -0.00055 -0.00016 -0.00071 1.21992 D113 -0.84657 0.00001 -0.00058 -0.00006 -0.00064 -0.84721 D114 -2.94723 0.00000 -0.00081 -0.00003 -0.00085 -2.94808 D115 -0.87197 0.00003 -0.00044 -0.00016 -0.00060 -0.87257 D116 -2.93917 0.00004 -0.00046 -0.00006 -0.00053 -2.93970 D117 1.24335 0.00003 -0.00070 -0.00004 -0.00074 1.24262 D118 0.92034 0.00000 -0.00063 -0.00077 -0.00140 0.91894 D119 2.99427 -0.00002 -0.00066 -0.00094 -0.00160 2.99267 D120 -1.18131 -0.00003 -0.00094 -0.00083 -0.00178 -1.18309 D121 3.02334 0.00002 -0.00073 -0.00058 -0.00131 3.02203 D122 -1.18592 0.00000 -0.00075 -0.00075 -0.00151 -1.18742 D123 0.92169 -0.00001 -0.00104 -0.00064 -0.00168 0.92001 D124 -1.18379 0.00003 -0.00065 -0.00068 -0.00133 -1.18512 D125 0.89013 0.00001 -0.00068 -0.00085 -0.00153 0.88861 D126 2.99774 0.00000 -0.00097 -0.00073 -0.00170 2.99604 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.039642 0.001800 NO RMS Displacement 0.010613 0.001200 NO Predicted change in Energy=-5.441542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826555 -1.127731 -1.325444 2 8 0 -3.394763 1.040288 0.495230 3 8 0 -3.052632 -1.747377 -1.343902 4 8 0 -1.257759 -1.054610 -2.424228 5 6 0 -3.743021 -2.024373 -0.118653 6 1 0 -4.240129 -2.979044 -0.308356 7 6 0 -4.792738 -0.975779 0.260977 8 1 0 -5.252146 -0.577513 -0.653521 9 1 0 -5.584843 -1.502292 0.809575 10 6 0 -4.324026 0.183510 1.148152 11 1 0 -3.843084 -0.245707 2.043022 12 8 0 -1.410508 -0.690758 -0.207889 13 1 0 0.015190 0.296722 -0.303459 14 1 0 -2.603693 0.502032 0.281171 15 7 0 0.874102 0.873968 -0.258220 16 7 0 3.185845 0.925336 -0.312280 17 6 0 2.036002 0.268422 -0.413962 18 6 0 2.017182 -1.211393 -0.676330 19 1 0 2.534845 -1.416683 -1.620911 20 1 0 0.974682 -1.502874 -0.818651 21 6 0 2.644522 -2.031855 0.466934 22 1 0 2.262017 -3.054142 0.382122 23 1 0 2.286857 -1.641837 1.428396 24 6 0 4.174200 -2.078149 0.447369 25 1 0 4.517447 -2.724229 1.263228 26 1 0 4.498946 -2.556104 -0.487353 27 6 0 4.864601 -0.717488 0.564843 28 1 0 4.648107 -0.255515 1.536721 29 1 0 5.949186 -0.867322 0.519188 30 6 0 4.479521 0.265032 -0.542554 31 1 0 5.215399 1.067686 -0.612398 32 1 0 4.464292 -0.230926 -1.518623 33 6 0 3.226060 2.345187 0.070065 34 1 0 4.103349 2.487081 0.705846 35 1 0 3.360967 2.947216 -0.835854 36 6 0 1.964916 2.749331 0.817425 37 1 0 1.953667 3.833819 0.947721 38 1 0 1.957159 2.287634 1.810565 39 6 0 0.742496 2.294869 0.035560 40 1 0 -0.175726 2.433025 0.609296 41 1 0 0.646920 2.853359 -0.902498 42 6 0 -5.494664 1.048427 1.591555 43 1 0 -6.219957 0.460082 2.163320 44 1 0 -5.142189 1.870045 2.223532 45 1 0 -6.004789 1.475080 0.719585 46 1 0 -3.016975 -2.167426 0.687323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.236422 0.000000 3 O 1.373887 3.357161 0.000000 4 O 1.239436 4.180743 2.206489 0.000000 5 C 2.435806 3.144881 1.433387 3.525994 0.000000 6 H 3.207361 4.185143 1.999878 4.132177 1.092933 7 C 3.367203 2.464495 2.489773 4.439888 1.531526 8 H 3.533962 2.717862 2.585163 4.395241 2.157995 9 H 4.338585 3.370456 3.333110 5.420475 2.127553 10 C 3.751718 1.422640 3.399280 4.867939 2.610960 11 H 4.023793 2.061658 3.788282 5.224418 2.801161 12 O 1.270027 2.725466 2.259101 2.251194 2.688328 13 H 2.542744 3.580303 3.830456 2.818538 4.421061 14 H 2.416874 0.980475 2.811094 3.399096 2.800116 15 N 3.526941 4.338036 4.844522 3.599421 5.453227 16 N 5.510512 6.630964 6.864854 5.303407 7.533090 17 C 4.207065 5.560181 5.551795 4.079270 6.224245 18 C 3.899059 5.977605 5.141590 3.715504 5.843960 19 H 4.380937 6.758329 5.604105 3.893619 6.483646 20 H 2.871324 5.223600 4.068774 2.786146 4.797778 21 C 4.901081 6.775827 5.984783 4.953951 6.414334 22 H 4.831486 6.984003 5.738666 4.925703 6.113238 23 H 4.976756 6.351802 6.017218 5.268002 6.236916 24 C 6.328920 8.186339 7.452863 6.228956 7.937611 25 H 7.035367 8.795707 8.065820 7.052514 8.404446 26 H 6.538701 8.729842 7.642908 6.256647 8.267327 27 C 6.965131 8.444626 8.208931 6.821399 8.733056 28 H 7.132601 8.212890 8.356136 7.155901 8.733850 29 H 7.995789 9.536715 9.234627 7.787094 9.781845 30 C 6.505329 7.980123 7.837428 6.180497 8.545833 31 H 7.410628 8.681157 8.764702 7.049018 9.489884 32 H 6.357384 8.211962 7.670351 5.851533 8.516827 33 C 6.287887 6.761569 7.626949 6.155059 8.227804 34 H 7.235797 7.639322 8.563886 7.147196 9.088373 35 H 6.614777 7.144792 7.964394 6.314284 8.700443 36 C 5.830844 5.634784 7.075839 5.946757 7.499668 37 H 6.638850 6.050972 7.839918 6.751299 8.240620 38 H 5.984627 5.650579 7.164494 6.280108 7.403197 39 C 4.490718 4.347664 5.713638 4.612005 6.228924 40 H 4.375778 3.509263 5.437585 4.747279 5.755336 41 H 4.705958 4.645005 5.920160 4.606049 6.608953 42 C 5.167162 2.368878 4.732541 6.204888 3.928761 43 H 5.830489 3.331799 5.215883 6.925554 4.185108 44 H 5.707478 2.594036 5.493503 6.726371 4.754996 45 H 5.330517 2.655488 4.832954 6.230344 4.250225 46 H 2.559159 3.235591 2.074509 3.743654 1.094168 6 7 8 9 10 6 H 0.000000 7 C 2.154666 0.000000 8 H 2.628815 1.098170 0.000000 9 H 2.288847 1.098001 1.762541 0.000000 10 C 3.482845 1.533207 2.164853 2.132187 0.000000 11 H 3.627362 2.147215 3.060538 2.476716 1.102871 12 O 3.640481 3.426449 3.869056 4.372516 3.330433 13 H 5.370140 5.005399 5.350856 5.986289 4.576985 14 H 3.891447 2.641260 3.008882 3.630948 1.952603 15 N 6.403404 5.983662 6.308247 6.964537 5.429103 16 N 8.389832 8.221961 8.577569 9.169345 7.686438 17 C 7.067320 6.973899 7.340987 7.918949 6.549608 18 C 6.512598 6.878158 7.296948 7.751343 6.744287 19 H 7.075596 7.578217 7.891596 8.476079 7.567856 20 H 5.443687 5.891227 6.297376 6.758586 5.898179 21 C 6.992615 7.514689 8.107274 8.253502 7.343880 22 H 6.539136 7.355530 7.979278 8.010253 7.378696 23 H 6.885199 7.206050 7.893270 7.897219 6.863978 24 C 8.496097 9.036368 9.608323 9.782726 8.821908 25 H 8.901120 9.525813 10.184658 10.186029 9.308052 26 H 8.751134 9.454777 9.951192 10.221318 9.382175 27 C 9.421954 9.665570 10.190808 10.481731 9.251103 28 H 9.477481 9.553839 10.144744 10.334237 8.991268 29 H 10.438695 10.745574 11.266280 11.555143 10.345953 30 C 9.306513 9.389359 9.768702 10.307429 8.964796 31 H 10.289581 10.251894 10.596125 11.192498 9.740736 32 H 9.207814 9.455918 9.761029 10.393362 9.193366 33 C 9.177942 8.681381 8.996984 9.642716 7.927100 34 H 10.026004 9.556655 9.938052 10.477925 8.747726 35 H 9.652745 9.114595 9.308205 10.125862 8.404372 36 C 8.519639 7.736405 8.081927 8.664595 6.800265 37 H 9.292790 8.313713 8.599277 9.237007 7.264596 38 H 8.404409 7.655860 8.139709 8.499841 6.657283 39 C 7.263539 6.433255 6.682899 7.419754 5.600477 40 H 6.830223 5.749615 6.035568 6.692187 4.749639 41 H 7.632377 6.753211 6.828752 7.793443 6.003629 42 C 4.626450 2.522013 2.782599 2.669418 1.521539 43 H 4.675093 2.778050 3.154022 2.467166 2.168320 44 H 5.544171 3.474544 3.778897 3.683459 2.161071 45 H 4.899991 2.772382 2.581672 3.008189 2.162588 46 H 1.773755 2.180625 3.053142 2.655427 2.729038 11 12 13 14 15 11 H 0.000000 12 O 3.343964 0.000000 13 H 4.548239 1.736912 0.000000 14 H 2.280202 1.756593 2.691188 0.000000 15 N 5.366678 2.769539 1.035852 3.538974 0.000000 16 N 7.504973 4.873306 3.232381 5.835247 2.312945 17 C 6.392554 3.583423 2.024029 4.697292 1.319451 18 C 6.532238 3.498507 2.534051 5.020470 2.414576 19 H 7.448058 4.253165 3.319653 5.805511 3.140394 20 H 5.742866 2.592623 2.103472 4.246648 2.444090 21 C 6.911108 4.324026 3.595715 5.830853 3.479086 22 H 6.922294 4.406942 4.092254 6.027578 4.215020 23 H 6.316891 4.153611 3.452217 5.461664 3.342129 24 C 8.377398 5.791648 4.847796 7.254295 4.483693 25 H 8.754977 6.437378 5.643666 7.879329 5.341890 26 H 9.018325 6.203165 5.317565 7.771120 4.995737 27 C 8.844849 6.322564 5.029846 7.572523 4.374271 28 H 8.506277 6.319803 5.015490 7.398573 4.329048 29 H 9.929604 7.397629 6.102791 8.665075 5.421525 30 C 8.729937 5.976452 4.470841 7.134887 3.667519 31 H 9.530601 6.867197 5.266118 7.890287 4.360026 32 H 9.038696 6.036782 4.642148 7.330272 3.962179 33 C 7.783192 5.549052 3.826933 6.117826 2.793557 34 H 8.508934 6.429322 4.746515 7.007508 3.736253 35 H 8.389340 6.032924 4.301487 6.542464 3.288847 36 C 6.648699 4.927369 3.327627 5.119580 2.421544 37 H 7.172484 5.755424 4.223056 5.684595 3.373496 38 H 6.333614 4.928098 3.493432 5.131158 2.729713 39 C 5.613553 3.688992 2.153254 3.804152 1.456910 40 H 4.762424 3.456949 2.330957 3.119522 2.070117 41 H 6.200035 4.156472 2.700801 4.182857 2.093967 42 C 2.146234 4.789895 5.874916 3.220772 6.634252 43 H 2.482365 5.484330 6.707365 4.076961 7.507386 44 H 2.489310 5.137603 5.954795 3.476807 6.583846 45 H 3.063587 5.163186 6.218947 3.564616 6.973994 46 H 2.492665 2.358535 4.030843 2.731624 5.028380 16 17 18 19 20 16 N 0.000000 17 C 1.328161 0.000000 18 C 2.462502 1.503012 0.000000 19 H 2.760682 2.131936 1.096519 0.000000 20 H 3.322929 2.104202 1.091798 1.756463 0.000000 21 C 3.105669 2.537233 1.540703 2.179349 2.172767 22 H 4.143899 3.424072 2.139156 2.601509 2.346384 23 H 3.229320 2.665765 2.165151 3.067648 2.605827 24 C 3.251898 3.289405 2.581994 2.720809 3.488648 25 H 4.192220 4.233969 3.507404 3.736126 4.286853 26 H 3.724958 3.748257 2.828978 2.537898 3.693168 27 C 2.507277 3.151357 3.145194 3.270192 4.202661 28 H 2.636555 3.301934 3.568341 3.973011 4.538472 29 H 3.397207 4.180155 4.124113 4.066884 5.190321 30 C 1.470587 2.446903 2.874168 2.787971 3.935177 31 H 2.056557 3.284321 3.927707 3.791379 4.963265 32 H 2.103956 2.714077 2.767511 2.266990 3.779576 33 C 1.470980 2.442022 3.829850 4.181967 4.545998 34 H 2.077845 3.232698 4.465558 4.807637 5.294562 35 H 2.095900 3.018188 4.373241 4.510256 5.049551 36 C 2.468574 2.770609 4.233364 4.860656 4.662463 37 H 3.400756 3.817462 5.300541 5.873960 5.706030 38 H 2.805707 3.005321 4.293184 5.082392 4.716565 39 C 2.822511 2.445754 3.798090 4.442075 3.899544 40 H 3.797708 3.259494 4.443361 5.209729 4.342093 41 H 3.242186 2.974914 4.295460 4.723732 4.369351 42 C 8.887687 7.832078 8.165655 8.992760 7.360073 43 H 9.737256 8.651010 8.871747 9.720557 8.031698 44 H 8.756652 7.813321 8.316312 9.193431 7.618895 45 H 9.264703 8.209463 8.574248 9.314804 7.742570 46 H 7.002810 5.716534 5.302479 6.059230 4.317743 21 22 23 24 25 21 C 0.000000 22 H 1.094795 0.000000 23 H 1.097473 1.757815 0.000000 24 C 1.530503 2.147851 2.171370 0.000000 25 H 2.149723 2.443800 2.484831 1.095838 0.000000 26 H 2.150439 2.451098 3.065831 1.098911 1.758733 27 C 2.581839 3.502397 2.871395 1.530311 2.152967 28 H 2.883431 3.854716 2.740278 2.175608 2.487251 29 H 3.504236 4.289078 3.852167 2.149846 2.459996 30 C 3.108372 4.097471 3.511206 2.561965 3.492558 31 H 4.169114 5.167301 4.481374 3.479005 4.287624 32 H 3.239960 4.053813 3.926425 2.713211 3.736051 33 C 4.433304 5.493589 4.315499 4.539519 5.365659 34 H 4.754580 5.848115 4.568335 4.573091 5.257366 35 H 5.196316 6.221532 5.228762 5.249982 6.157019 36 C 4.841947 5.827354 4.445142 5.321884 6.055907 37 H 5.925754 6.918019 5.506802 6.335021 7.048440 38 H 4.575565 5.537866 3.961754 5.082680 5.654504 39 C 4.745980 5.571443 4.452269 5.574000 6.399123 40 H 5.282918 6.008594 4.831122 6.268873 7.003625 41 H 5.452621 6.257584 5.322523 6.211572 7.126067 42 C 8.774923 8.857759 8.235060 10.226025 10.704350 43 H 9.363038 9.352343 8.793410 10.836310 11.235740 44 H 8.885006 9.080786 8.255681 10.273174 10.739557 45 H 9.336649 9.432275 8.886449 10.784775 11.342275 46 H 5.667407 5.361638 5.381084 7.195731 7.576886 26 27 28 29 30 26 H 0.000000 27 C 2.149727 0.000000 28 H 3.067871 1.097650 0.000000 29 H 2.443011 1.095838 1.761388 0.000000 30 C 2.821743 1.529693 2.150063 2.137624 0.000000 31 H 3.696051 2.166980 2.586772 2.358640 1.091168 32 H 2.543850 2.176654 3.060967 2.600497 1.094951 33 C 5.094468 3.508504 3.307105 4.235250 2.504698 34 H 5.197493 3.296763 2.917010 3.833272 2.576336 35 H 5.630540 4.201539 4.188476 4.804760 2.920839 36 C 6.022574 4.526677 4.092188 5.389205 3.787416 37 H 7.026307 5.416136 4.932502 6.184540 4.619210 38 H 5.933203 4.363003 3.712653 5.249541 3.998799 39 C 6.157621 5.132854 4.900177 6.110890 4.291831 40 H 6.924349 5.944123 5.599797 6.958086 5.262915 41 H 6.653777 5.717768 5.623556 6.631643 4.638731 42 C 10.825283 10.558739 10.226391 11.652544 10.229981 43 H 11.446324 11.260960 10.909607 12.351244 11.038054 44 H 10.949483 10.468162 10.041892 11.550609 10.139260 45 H 11.315282 11.089407 10.823440 12.182961 10.629110 46 H 7.617086 8.014771 7.945461 9.061489 7.976647 31 32 33 34 35 31 H 0.000000 32 H 1.752655 0.000000 33 C 2.460739 3.270093 0.000000 34 H 2.233630 3.530737 1.092697 0.000000 35 H 2.649809 3.432796 1.096052 1.771918 0.000000 36 C 3.929118 4.537172 1.520646 2.157341 2.172890 37 H 4.552402 5.376639 2.145993 2.548203 2.438791 38 H 4.239711 4.869533 2.154707 2.422047 3.067452 39 C 4.683235 4.758875 2.484313 3.432427 2.835720 40 H 5.693937 5.757989 3.445379 4.280505 3.855004 41 H 4.913633 4.946186 2.802870 3.829860 2.716487 42 C 10.934498 10.511458 8.946930 9.745566 9.376563 43 H 11.783088 11.321986 9.857108 10.620904 10.342871 44 H 10.768747 10.521515 8.653945 9.389572 9.100758 45 H 11.306316 10.840742 9.294490 10.158680 9.607495 46 H 8.940201 8.036515 7.727882 8.506690 8.316115 36 37 38 39 40 36 C 0.000000 37 H 1.092345 0.000000 38 H 1.095241 1.770650 0.000000 39 C 1.520578 2.160402 2.150838 0.000000 40 H 2.173871 2.571200 2.452220 1.091510 0.000000 41 H 2.169348 2.468238 3.065532 1.095901 1.771708 42 C 7.690103 7.978131 7.557332 6.548047 5.583283 43 H 8.604896 8.925688 8.386275 7.507967 6.545244 44 H 7.298028 7.472300 7.123599 6.292632 5.252471 45 H 8.071523 8.303777 8.077320 6.831237 5.908282 46 H 7.000761 7.796796 6.771354 5.871158 5.407673 41 42 43 44 45 41 H 0.000000 42 C 6.870018 0.000000 43 H 7.891832 1.095041 0.000000 44 H 6.652274 1.094847 1.775726 0.000000 45 H 6.983985 1.096627 1.777889 1.778182 0.000000 46 H 6.415601 4.159121 4.397893 4.814316 4.711255 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841432 -1.281514 0.998655 2 8 0 3.326849 1.393914 -0.054933 3 8 0 3.101253 -1.819091 0.891763 4 8 0 1.239572 -1.556537 2.046667 5 6 0 3.840023 -1.696558 -0.330449 6 1 0 4.387713 -2.639727 -0.400943 7 6 0 4.835426 -0.532755 -0.347975 8 1 0 5.245236 -0.393161 0.661256 9 1 0 5.672111 -0.839020 -0.989664 10 6 0 4.322895 0.808682 -0.885174 11 1 0 3.892904 0.632772 -1.885419 12 8 0 1.430714 -0.561723 0.036273 13 1 0 -0.053298 0.284877 0.349069 14 1 0 2.563676 0.778586 -0.038472 15 7 0 -0.943490 0.807684 0.434049 16 7 0 -3.254805 0.727576 0.400601 17 6 0 -2.071103 0.126606 0.359390 18 6 0 -1.971402 -1.363189 0.187305 19 1 0 -2.501470 -1.857436 1.010167 20 1 0 -0.917668 -1.631724 0.285056 21 6 0 -2.517426 -1.848753 -1.169106 22 1 0 -2.077212 -2.831952 -1.364316 23 1 0 -2.157547 -1.180861 -1.962110 24 6 0 -4.041602 -1.973856 -1.229753 25 1 0 -4.323438 -2.373159 -2.210563 26 1 0 -4.362670 -2.716503 -0.486116 27 6 0 -4.808299 -0.672808 -0.982156 28 1 0 -4.593288 0.059955 -1.770612 29 1 0 -5.882886 -0.882565 -1.028263 30 6 0 -4.512684 -0.033841 0.375891 31 1 0 -5.296655 0.677353 0.640919 32 1 0 -4.494560 -0.788921 1.168636 33 6 0 -3.369018 2.193593 0.439749 34 1 0 -4.235551 2.469566 -0.166011 35 1 0 -3.564142 2.501290 1.473470 36 6 0 -2.114271 2.857637 -0.105244 37 1 0 -2.164037 3.932789 0.081272 38 1 0 -2.052000 2.703040 -1.187730 39 6 0 -0.888725 2.257601 0.565689 40 1 0 0.034936 2.600357 0.095836 41 1 0 -0.852144 2.525723 1.627655 42 6 0 5.451628 1.821190 -1.011139 43 1 0 6.225955 1.459200 -1.695606 44 1 0 5.068227 2.771830 -1.395818 45 1 0 5.911514 2.002690 -0.032286 46 1 0 3.146003 -1.636524 -1.174212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5618487 0.1511735 0.1323751 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1680.3370920259 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1680.3001635891 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373460265 A.U. after 10 cycles Convg = 0.9650D-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 6 -0.000722023 -0.000113614 -0.001244107 2 8 -0.000003270 0.000090137 -0.000114759 3 8 0.000426621 0.000107075 0.000033426 4 8 -0.000027693 -0.000078556 0.000478943 5 6 -0.000111467 -0.000174027 0.000377238 6 1 -0.000064409 0.000057810 -0.000052437 7 6 0.000200545 0.000154408 -0.000174718 8 1 -0.000036215 -0.000013767 0.000049530 9 1 0.000013184 -0.000051167 0.000002988 10 6 0.000072148 0.000024859 0.000118835 11 1 -0.000006725 -0.000029295 -0.000086081 12 8 0.000429172 0.000797345 0.000706379 13 1 -0.000026700 -0.001278744 -0.000046030 14 1 -0.000098663 -0.000077368 0.000138114 15 7 0.000237776 0.000478346 -0.000138327 16 7 0.000319188 0.000140412 0.000105127 17 6 -0.000607868 0.000074039 -0.000113741 18 6 0.000051146 -0.000061265 0.000241529 19 1 -0.000095001 -0.000013976 -0.000002988 20 1 0.000142347 0.000033895 -0.000173345 21 6 0.000052102 0.000077554 -0.000040618 22 1 -0.000021212 0.000010475 0.000004451 23 1 0.000013414 -0.000007596 0.000019521 24 6 -0.000052213 0.000016213 -0.000033351 25 1 0.000053153 0.000006437 -0.000001614 26 1 0.000002897 -0.000025423 0.000015896 27 6 -0.000005086 -0.000083001 0.000029240 28 1 -0.000000236 0.000016221 -0.000011789 29 1 0.000002133 0.000023970 -0.000061612 30 6 -0.000138635 0.000099535 0.000035910 31 1 0.000033404 -0.000011144 -0.000014652 32 1 0.000039396 -0.000032211 -0.000020265 33 6 0.000005923 -0.000208395 -0.000066828 34 1 0.000016855 0.000016119 -0.000006019 35 1 0.000008990 0.000049496 0.000043826 36 6 -0.000051083 0.000001404 -0.000062111 37 1 -0.000019438 0.000002141 -0.000017358 38 1 0.000034748 0.000013944 0.000017142 39 6 0.000127343 0.000054355 0.000101421 40 1 -0.000023422 -0.000013679 -0.000006334 41 1 -0.000059252 -0.000003284 0.000018404 42 6 -0.000071571 -0.000103029 0.000010428 43 1 0.000050742 -0.000013775 -0.000023870 44 1 0.000002313 -0.000019359 -0.000056972 45 1 -0.000031821 0.000019790 0.000065609 46 1 -0.000061536 0.000046692 -0.000044030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278744 RMS 0.000225229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000803524 RMS 0.000102460 Search for a local minimum. Step number 25 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.70D-05 DEPred=-5.44D-07 R= 3.13D+01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.7223D-01 4.0389D-01 Trust test= 3.13D+01 RLast= 1.35D-01 DXMaxT set to 5.19D-01 Eigenvalues --- 0.00008 0.00334 0.00434 0.00543 0.00571 Eigenvalues --- 0.00617 0.00627 0.00763 0.00800 0.00932 Eigenvalues --- 0.01057 0.01221 0.01399 0.01619 0.01803 Eigenvalues --- 0.01867 0.02266 0.02681 0.03019 0.03298 Eigenvalues --- 0.03496 0.03689 0.03706 0.03861 0.04511 Eigenvalues --- 0.04569 0.04669 0.04734 0.04750 0.04772 Eigenvalues --- 0.04986 0.05032 0.05238 0.05318 0.05427 Eigenvalues --- 0.05676 0.05716 0.05728 0.05752 0.05907 Eigenvalues --- 0.06102 0.06167 0.06500 0.07191 0.07272 Eigenvalues --- 0.07620 0.07769 0.07865 0.08154 0.08531 Eigenvalues --- 0.08615 0.08731 0.09059 0.09087 0.09230 Eigenvalues --- 0.09323 0.09599 0.09670 0.09906 0.10719 Eigenvalues --- 0.11884 0.12062 0.12462 0.12640 0.12719 Eigenvalues --- 0.13698 0.14252 0.15480 0.16030 0.16059 Eigenvalues --- 0.16337 0.16454 0.17076 0.17760 0.19374 Eigenvalues --- 0.19586 0.20365 0.20403 0.22015 0.22582 Eigenvalues --- 0.23445 0.24199 0.25212 0.26152 0.27429 Eigenvalues --- 0.27748 0.28803 0.29012 0.29067 0.29192 Eigenvalues --- 0.29555 0.29845 0.30366 0.31379 0.31717 Eigenvalues --- 0.33416 0.33798 0.33883 0.33927 0.33937 Eigenvalues --- 0.33953 0.33977 0.34038 0.34116 0.34132 Eigenvalues --- 0.34139 0.34148 0.34164 0.34210 0.34238 Eigenvalues --- 0.34244 0.34272 0.34317 0.34465 0.34507 Eigenvalues --- 0.34540 0.34604 0.34634 0.34649 0.34882 Eigenvalues --- 0.36456 0.36868 0.41156 0.41964 0.45995 Eigenvalues --- 0.49425 0.51510 0.54479 0.57678 0.62419 Eigenvalues --- 0.75898 0.878551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvalue 1 is 8.43D-05 Eigenvector: D40 D39 D38 A25 A24 1 0.58290 0.57221 -0.56791 -0.06366 -0.03028 D10 D8 D9 D49 D50 1 -0.01753 -0.01594 -0.01546 0.01317 0.01306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.39472327D-06. DIIS coeffs: 4.60602 -4.19337 3.04373 -2.16267 -0.29371 Maximum step size ( 0.519) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02134086 RMS(Int)= 0.01599383 Iteration 2 RMS(Cart)= 0.02280257 RMS(Int)= 0.00010882 Iteration 3 RMS(Cart)= 0.00107560 RMS(Int)= 0.00000348 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59627 -0.00028 0.00025 -0.00052 -0.00028 2.59599 R2 2.34219 -0.00044 -0.00032 -0.00011 -0.00043 2.34176 R3 2.40000 0.00080 -0.00039 0.00084 0.00045 2.40045 R4 2.68840 -0.00005 -0.00053 0.00020 -0.00033 2.68807 R5 1.85283 0.00004 0.00011 0.00019 0.00031 1.85314 R6 2.70871 0.00014 -0.00131 0.00047 -0.00084 2.70787 R7 2.06534 -0.00001 -0.00014 0.00005 -0.00009 2.06526 R8 2.89417 -0.00022 0.00027 -0.00011 0.00015 2.89432 R9 2.06768 -0.00008 0.00005 0.00004 0.00008 2.06776 R10 2.07524 -0.00002 -0.00041 0.00015 -0.00026 2.07498 R11 2.07492 0.00001 -0.00012 0.00012 -0.00001 2.07491 R12 2.89734 -0.00017 -0.00042 0.00006 -0.00036 2.89698 R13 2.08412 -0.00007 -0.00033 0.00013 -0.00020 2.08393 R14 2.87529 -0.00003 0.00008 -0.00003 0.00005 2.87534 R15 3.28229 -0.00031 -0.00252 0.00067 -0.00185 3.28043 R16 3.31948 0.00011 -0.00840 -0.00054 -0.00894 3.31054 R17 1.95748 0.00043 0.00084 0.00026 0.00110 1.95858 R18 2.49340 -0.00021 -0.00050 -0.00020 -0.00070 2.49270 R19 2.75316 0.00006 -0.00015 0.00014 -0.00001 2.75315 R20 2.50986 0.00030 -0.00005 0.00021 0.00017 2.51003 R21 2.77901 -0.00009 0.00010 -0.00025 -0.00015 2.77886 R22 2.77975 -0.00013 0.00013 -0.00022 -0.00009 2.77966 R23 2.84028 0.00001 0.00014 0.00003 0.00017 2.84045 R24 2.07212 -0.00004 -0.00035 0.00011 -0.00024 2.07188 R25 2.06320 -0.00012 0.00016 -0.00015 0.00000 2.06320 R26 2.91151 0.00000 0.00010 0.00000 0.00010 2.91161 R27 2.06886 0.00000 -0.00011 0.00004 -0.00007 2.06879 R28 2.07392 0.00001 -0.00002 0.00003 0.00001 2.07393 R29 2.89223 0.00000 0.00001 -0.00002 -0.00001 2.89222 R30 2.07083 0.00002 0.00000 0.00001 0.00000 2.07084 R31 2.07664 -0.00001 0.00002 -0.00002 0.00000 2.07664 R32 2.89187 -0.00005 0.00003 -0.00001 0.00003 2.89190 R33 2.07426 0.00000 -0.00016 0.00004 -0.00012 2.07414 R34 2.07083 0.00000 -0.00012 0.00001 -0.00012 2.07072 R35 2.89070 -0.00003 0.00006 -0.00002 0.00003 2.89073 R36 2.06201 0.00002 -0.00008 0.00002 -0.00006 2.06195 R37 2.06916 0.00003 -0.00013 0.00007 -0.00005 2.06910 R38 2.06490 0.00002 -0.00016 0.00004 -0.00012 2.06477 R39 2.07124 -0.00001 -0.00007 0.00005 -0.00003 2.07121 R40 2.87360 -0.00001 0.00020 0.00003 0.00023 2.87384 R41 2.06423 0.00000 -0.00006 0.00003 -0.00003 2.06420 R42 2.06971 0.00001 -0.00012 0.00007 -0.00005 2.06965 R43 2.87348 -0.00005 0.00011 -0.00015 -0.00004 2.87343 R44 2.06265 0.00002 0.00000 0.00007 0.00006 2.06272 R45 2.07095 -0.00001 -0.00018 0.00001 -0.00017 2.07078 R46 2.06933 -0.00004 -0.00038 0.00013 -0.00025 2.06908 R47 2.06896 -0.00005 -0.00067 0.00026 -0.00041 2.06855 R48 2.07233 -0.00002 -0.00060 0.00029 -0.00032 2.07201 A1 2.00892 0.00002 -0.00008 0.00051 0.00044 2.00936 A2 2.04806 0.00031 -0.00011 0.00040 0.00028 2.04834 A3 2.22617 -0.00033 0.00021 -0.00092 -0.00070 2.22546 A4 1.87192 -0.00032 -0.00032 -0.00052 -0.00083 1.87109 A5 2.10076 0.00046 0.00052 0.00029 0.00080 2.10156 A6 1.81265 0.00001 -0.00124 0.00007 -0.00116 1.81149 A7 1.99292 -0.00009 0.00175 -0.00001 0.00172 1.99464 A8 1.91273 0.00007 0.00080 -0.00036 0.00044 1.91317 A9 1.90639 -0.00003 -0.00079 -0.00010 -0.00088 1.90551 A10 1.89174 0.00005 -0.00091 0.00049 -0.00042 1.89132 A11 1.94092 0.00000 0.00016 -0.00004 0.00011 1.94104 A12 1.90564 0.00005 -0.00028 0.00052 0.00024 1.90588 A13 1.86501 -0.00005 -0.00030 -0.00073 -0.00103 1.86399 A14 2.03935 -0.00004 0.00097 0.00033 0.00128 2.04062 A15 1.86312 -0.00001 -0.00047 -0.00009 -0.00056 1.86256 A16 1.91297 0.00002 0.00020 -0.00011 0.00010 1.91306 A17 1.86921 0.00003 -0.00026 0.00002 -0.00023 1.86898 A18 1.97087 -0.00007 0.00017 -0.00006 0.00010 1.97098 A19 1.89856 -0.00004 -0.00036 0.00041 0.00005 1.89861 A20 1.86916 0.00020 0.00035 0.00021 0.00056 1.86972 A21 1.88447 0.00003 0.00023 -0.00029 -0.00006 1.88441 A22 1.94254 -0.00013 -0.00029 -0.00024 -0.00052 1.94201 A23 1.89683 0.00002 -0.00012 -0.00002 -0.00014 1.89669 A24 1.99993 -0.00033 -0.01146 -0.00639 -0.01785 1.98208 A25 3.04186 0.00020 -0.02582 -0.00788 -0.03370 3.00817 A26 2.05926 0.00020 -0.00004 0.00050 0.00046 2.05971 A27 2.06849 -0.00017 -0.00105 -0.00075 -0.00181 2.06667 A28 2.15429 -0.00004 0.00083 0.00019 0.00101 2.15530 A29 2.12648 0.00004 0.00005 -0.00005 -0.00001 2.12647 A30 2.11880 0.00000 -0.00107 -0.00004 -0.00112 2.11768 A31 2.03762 -0.00005 0.00096 0.00012 0.00109 2.03871 A32 2.12508 0.00000 0.00058 0.00001 0.00058 2.12566 A33 2.05041 0.00012 -0.00087 0.00040 -0.00046 2.04995 A34 2.10735 -0.00012 0.00027 -0.00041 -0.00014 2.10721 A35 1.90582 0.00002 0.00091 0.00005 0.00095 1.90677 A36 1.87294 -0.00005 0.00004 0.00049 0.00054 1.87347 A37 1.97108 0.00002 -0.00014 -0.00015 -0.00029 1.97079 A38 1.86346 -0.00008 0.00055 -0.00105 -0.00050 1.86296 A39 1.92548 0.00000 0.00009 0.00007 0.00016 1.92564 A40 1.92128 0.00009 -0.00139 0.00054 -0.00085 1.92043 A41 1.87288 -0.00001 -0.00022 0.00012 -0.00010 1.87278 A42 1.90512 0.00000 -0.00040 0.00012 -0.00028 1.90484 A43 1.99718 0.00002 0.00051 -0.00018 0.00033 1.99751 A44 1.86068 0.00000 0.00008 -0.00011 -0.00003 1.86065 A45 1.89649 -0.00002 0.00013 0.00015 0.00029 1.89677 A46 1.92588 0.00001 -0.00012 -0.00010 -0.00022 1.92566 A47 1.89798 0.00004 -0.00039 0.00016 -0.00023 1.89775 A48 1.89588 -0.00001 0.00014 0.00005 0.00020 1.89608 A49 2.00758 0.00001 -0.00042 -0.00009 -0.00051 2.00708 A50 1.85905 -0.00001 0.00014 -0.00012 0.00003 1.85908 A51 1.90260 -0.00004 0.00036 -0.00013 0.00023 1.90283 A52 1.89514 0.00001 0.00020 0.00012 0.00032 1.89546 A53 1.93179 0.00000 -0.00028 0.00004 -0.00024 1.93155 A54 1.89837 0.00002 0.00013 0.00007 0.00020 1.89857 A55 1.98444 0.00001 -0.00094 0.00019 -0.00075 1.98369 A56 1.86465 0.00001 0.00005 0.00014 0.00019 1.86484 A57 1.89759 -0.00001 0.00023 -0.00005 0.00019 1.89777 A58 1.88264 -0.00004 0.00090 -0.00041 0.00049 1.88313 A59 1.97849 0.00001 0.00009 -0.00010 -0.00001 1.97848 A60 1.84731 0.00002 0.00022 0.00000 0.00022 1.84753 A61 1.90787 0.00002 -0.00055 0.00043 -0.00012 1.90775 A62 1.92734 -0.00003 0.00079 -0.00026 0.00054 1.92788 A63 1.93682 -0.00003 -0.00029 -0.00007 -0.00036 1.93647 A64 1.86033 0.00000 -0.00027 0.00001 -0.00026 1.86007 A65 1.87395 0.00002 0.00001 0.00014 0.00015 1.87410 A66 1.89516 0.00004 0.00023 0.00026 0.00049 1.89566 A67 1.94079 -0.00002 -0.00033 -0.00011 -0.00045 1.94034 A68 1.88680 -0.00002 0.00006 -0.00008 -0.00002 1.88677 A69 1.92344 0.00000 0.00028 -0.00017 0.00011 1.92355 A70 1.94155 -0.00002 -0.00024 -0.00002 -0.00026 1.94129 A71 1.90818 0.00001 0.00030 -0.00009 0.00021 1.90840 A72 1.91718 -0.00002 -0.00052 0.00008 -0.00044 1.91674 A73 1.91196 0.00001 0.00021 0.00020 0.00040 1.91236 A74 1.88629 0.00000 0.00006 -0.00004 0.00001 1.88630 A75 1.92813 -0.00001 -0.00039 -0.00029 -0.00068 1.92746 A76 1.91195 0.00001 0.00033 0.00014 0.00047 1.91242 A77 1.89922 0.00005 0.00043 0.00023 0.00065 1.89987 A78 1.88118 -0.00004 -0.00034 -0.00018 -0.00051 1.88067 A79 1.90953 -0.00001 0.00019 -0.00003 0.00017 1.90970 A80 1.94785 0.00001 -0.00020 -0.00024 -0.00044 1.94741 A81 1.93685 0.00000 -0.00004 0.00029 0.00026 1.93710 A82 1.88816 -0.00002 -0.00005 -0.00009 -0.00015 1.88801 A83 1.93514 -0.00007 0.00031 -0.00044 -0.00013 1.93501 A84 1.92528 -0.00002 -0.00009 -0.00018 -0.00026 1.92502 A85 1.92553 0.00011 -0.00024 0.00057 0.00033 1.92586 A86 1.89129 0.00004 0.00011 0.00010 0.00021 1.89150 A87 1.89241 -0.00001 -0.00021 0.00009 -0.00012 1.89230 A88 1.89312 -0.00004 0.00011 -0.00014 -0.00003 1.89309 D1 3.02224 -0.00027 0.00903 -0.00201 0.00702 3.02926 D2 -0.12841 0.00006 0.01133 -0.00212 0.00921 -0.11920 D3 -2.97900 -0.00035 -0.01868 -0.00151 -0.02019 -2.99920 D4 0.15225 0.00002 -0.01606 -0.00163 -0.01769 0.13456 D5 -1.08552 -0.00004 0.00404 -0.00177 0.00227 -1.08325 D6 1.00616 -0.00007 0.00419 -0.00190 0.00230 1.00845 D7 3.05327 0.00003 0.00405 -0.00159 0.00247 3.05573 D8 -2.52022 -0.00009 -0.01176 -0.00247 -0.01424 -2.53446 D9 1.68851 -0.00001 -0.01092 -0.00238 -0.01332 1.67519 D10 -0.50195 0.00000 -0.01309 -0.00203 -0.01512 -0.51708 D11 0.59178 -0.00002 -0.00456 0.00057 -0.00399 0.58779 D12 2.60071 -0.00004 -0.00540 0.00033 -0.00507 2.59565 D13 -1.59075 -0.00006 -0.00534 0.00002 -0.00532 -1.59607 D14 -1.42874 0.00004 -0.00353 0.00055 -0.00298 -1.43172 D15 0.58020 0.00003 -0.00438 0.00032 -0.00406 0.57614 D16 2.67192 0.00000 -0.00432 0.00000 -0.00432 2.66760 D17 2.76730 0.00000 -0.00199 0.00004 -0.00196 2.76535 D18 -1.50694 -0.00001 -0.00284 -0.00020 -0.00304 -1.50998 D19 0.58478 -0.00003 -0.00278 -0.00051 -0.00329 0.58148 D20 1.16417 -0.00002 0.00210 0.00503 0.00712 1.17129 D21 -0.93558 0.00006 0.00229 0.00474 0.00703 -0.92856 D22 -3.01602 0.00009 0.00246 0.00509 0.00754 -3.00848 D23 -1.01466 -0.00007 0.00155 0.00416 0.00570 -1.00896 D24 -3.11442 0.00000 0.00174 0.00387 0.00561 -3.10881 D25 1.08833 0.00004 0.00191 0.00422 0.00613 1.09445 D26 -3.02953 -0.00008 0.00214 0.00431 0.00644 -3.02309 D27 1.15390 -0.00001 0.00232 0.00402 0.00635 1.16025 D28 -0.92654 0.00003 0.00250 0.00437 0.00686 -0.91968 D29 -3.07512 -0.00003 0.00205 0.00157 0.00362 -3.07150 D30 -0.97994 -0.00003 0.00233 0.00129 0.00362 -0.97632 D31 1.11132 -0.00003 0.00226 0.00137 0.00363 1.11496 D32 1.04618 0.00001 0.00179 0.00165 0.00344 1.04962 D33 3.14136 0.00001 0.00207 0.00137 0.00344 -3.13839 D34 -1.05056 0.00001 0.00200 0.00145 0.00345 -1.04711 D35 -1.02687 0.00004 0.00175 0.00216 0.00391 -1.02296 D36 1.06831 0.00004 0.00203 0.00188 0.00392 1.07222 D37 -3.12361 0.00004 0.00196 0.00196 0.00392 -3.11969 D38 -2.89422 0.00000 -0.19330 -0.09490 -0.28820 3.10077 D39 1.58730 0.00005 0.20644 0.09117 0.29762 1.88492 D40 -1.50453 0.00008 0.21221 0.09235 0.30455 -1.19998 D41 -3.08980 0.00002 0.00013 0.00071 0.00084 -3.08896 D42 0.02353 -0.00001 -0.00048 0.00062 0.00014 0.02367 D43 -0.00061 -0.00002 -0.00601 -0.00055 -0.00656 -0.00717 D44 3.11273 -0.00005 -0.00662 -0.00064 -0.00726 3.10547 D45 2.57470 0.00000 0.00096 0.00031 0.00127 2.57597 D46 0.45963 -0.00002 0.00115 0.00057 0.00172 0.46135 D47 -1.58969 0.00003 0.00130 0.00079 0.00209 -1.58760 D48 -0.51424 0.00002 0.00710 0.00154 0.00864 -0.50560 D49 -2.62931 0.00001 0.00729 0.00180 0.00909 -2.62022 D50 1.60456 0.00005 0.00743 0.00203 0.00946 1.61402 D51 -3.09477 0.00001 -0.00312 0.00029 -0.00283 -3.09760 D52 0.07599 0.00003 -0.00247 0.00037 -0.00210 0.07389 D53 0.07366 0.00000 -0.00012 -0.00110 -0.00122 0.07244 D54 -3.03877 0.00002 0.00054 -0.00102 -0.00049 -3.03926 D55 -1.23977 -0.00001 0.00119 -0.00051 0.00069 -1.23909 D56 2.92837 0.00000 0.00001 -0.00013 -0.00012 2.92824 D57 0.93081 -0.00002 0.00047 -0.00035 0.00012 0.93093 D58 1.87618 0.00000 -0.00170 0.00081 -0.00089 1.87529 D59 -0.23887 0.00001 -0.00289 0.00119 -0.00170 -0.24057 D60 -2.23643 -0.00001 -0.00243 0.00098 -0.00145 -2.23788 D61 2.49117 0.00001 0.00414 0.00124 0.00537 2.49654 D62 -1.75591 0.00002 0.00433 0.00135 0.00569 -1.75022 D63 0.38581 0.00001 0.00398 0.00143 0.00540 0.39121 D64 -0.62490 0.00000 0.00701 -0.00008 0.00692 -0.61798 D65 1.41121 0.00001 0.00720 0.00003 0.00724 1.41844 D66 -2.73026 -0.00001 0.00685 0.00011 0.00695 -2.72331 D67 2.14006 -0.00003 0.00040 0.00050 0.00090 2.14096 D68 0.12644 0.00009 -0.00073 0.00144 0.00072 0.12715 D69 -1.99401 0.00000 0.00108 0.00051 0.00159 -1.99242 D70 -1.02948 -0.00005 -0.00020 0.00041 0.00021 -1.02927 D71 -3.04311 0.00006 -0.00133 0.00136 0.00003 -3.04308 D72 1.11963 -0.00003 0.00048 0.00043 0.00091 1.12053 D73 2.77658 -0.00003 0.00059 -0.00092 -0.00033 2.77626 D74 0.76661 -0.00002 0.00082 -0.00091 -0.00009 0.76651 D75 -1.40103 -0.00005 0.00093 -0.00075 0.00018 -1.40085 D76 -1.36844 0.00001 0.00173 -0.00092 0.00082 -1.36762 D77 2.90477 0.00001 0.00196 -0.00091 0.00105 2.90582 D78 0.73713 -0.00001 0.00207 -0.00075 0.00132 0.73845 D79 0.68369 -0.00004 0.00161 -0.00183 -0.00022 0.68346 D80 -1.32629 -0.00004 0.00184 -0.00183 0.00001 -1.32628 D81 2.78926 -0.00006 0.00195 -0.00166 0.00028 2.78954 D82 -3.09045 0.00001 0.00058 -0.00023 0.00035 -3.09010 D83 -1.07385 0.00001 0.00062 -0.00026 0.00036 -1.07349 D84 1.05378 0.00001 0.00070 -0.00012 0.00058 1.05435 D85 -0.99801 -0.00001 0.00073 -0.00009 0.00064 -0.99737 D86 1.01858 -0.00001 0.00077 -0.00011 0.00065 1.01924 D87 -3.13697 0.00000 0.00085 0.00002 0.00087 -3.13610 D88 1.03620 -0.00002 0.00083 -0.00018 0.00065 1.03685 D89 3.05280 -0.00002 0.00087 -0.00021 0.00066 3.05346 D90 -1.10276 -0.00001 0.00095 -0.00007 0.00088 -1.10188 D91 1.11835 0.00001 -0.00247 0.00058 -0.00188 1.11647 D92 -3.12135 0.00004 -0.00249 0.00082 -0.00167 -3.12303 D93 -1.02342 0.00001 -0.00187 0.00048 -0.00139 -1.02482 D94 -1.01813 -0.00002 -0.00194 0.00054 -0.00140 -1.01953 D95 1.02536 0.00000 -0.00197 0.00078 -0.00119 1.02416 D96 3.12329 -0.00002 -0.00135 0.00043 -0.00091 3.12237 D97 -3.03681 0.00000 -0.00242 0.00069 -0.00173 -3.03854 D98 -0.99333 0.00003 -0.00244 0.00092 -0.00152 -0.99485 D99 1.10460 0.00000 -0.00182 0.00058 -0.00124 1.10336 D100 1.39744 0.00000 0.00164 -0.00007 0.00157 1.39901 D101 -2.81635 0.00001 0.00253 -0.00031 0.00222 -2.81413 D102 -0.75734 -0.00002 0.00251 -0.00050 0.00201 -0.75533 D103 -0.76301 -0.00001 0.00249 -0.00022 0.00227 -0.76075 D104 1.30638 0.00001 0.00338 -0.00046 0.00292 1.30930 D105 -2.91780 -0.00003 0.00336 -0.00066 0.00271 -2.91509 D106 -2.77896 0.00000 0.00184 -0.00014 0.00169 -2.77726 D107 -0.70956 0.00002 0.00273 -0.00039 0.00234 -0.70722 D108 1.34945 -0.00002 0.00271 -0.00058 0.00213 1.35158 D109 -2.98733 0.00001 -0.00229 -0.00009 -0.00238 -2.98971 D110 1.22873 0.00002 -0.00223 -0.00003 -0.00226 1.22647 D111 -0.87214 0.00001 -0.00245 -0.00038 -0.00283 -0.87497 D112 1.21992 0.00000 -0.00228 -0.00009 -0.00236 1.21755 D113 -0.84721 0.00001 -0.00221 -0.00003 -0.00224 -0.84945 D114 -2.94808 -0.00001 -0.00244 -0.00038 -0.00281 -2.95089 D115 -0.87257 0.00003 -0.00238 0.00014 -0.00224 -0.87481 D116 -2.93970 0.00004 -0.00232 0.00020 -0.00212 -2.94182 D117 1.24262 0.00003 -0.00254 -0.00014 -0.00269 1.23993 D118 0.91894 0.00001 -0.00278 -0.00098 -0.00377 0.91517 D119 2.99267 0.00000 -0.00304 -0.00120 -0.00425 2.98842 D120 -1.18309 -0.00002 -0.00328 -0.00128 -0.00456 -1.18764 D121 3.02203 0.00002 -0.00252 -0.00115 -0.00368 3.01836 D122 -1.18742 0.00000 -0.00278 -0.00137 -0.00415 -1.19158 D123 0.92001 -0.00001 -0.00301 -0.00145 -0.00446 0.91554 D124 -1.18512 0.00002 -0.00248 -0.00130 -0.00378 -1.18890 D125 0.88861 0.00000 -0.00274 -0.00152 -0.00426 0.88435 D126 2.99604 -0.00001 -0.00298 -0.00159 -0.00457 2.99147 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.106041 0.001800 NO RMS Displacement 0.028151 0.001200 NO Predicted change in Energy=-3.601906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842609 -1.138513 -1.324804 2 8 0 -3.382928 1.050789 0.498761 3 8 0 -3.069847 -1.755687 -1.336973 4 8 0 -1.275474 -1.073290 -2.424685 5 6 0 -3.762963 -2.016130 -0.110156 6 1 0 -4.273262 -2.964622 -0.295526 7 6 0 -4.798894 -0.952594 0.266083 8 1 0 -5.251745 -0.549786 -0.649531 9 1 0 -5.598792 -1.468407 0.813529 10 6 0 -4.317946 0.201608 1.153009 11 1 0 -3.838731 -0.232621 2.046257 12 8 0 -1.422050 -0.697275 -0.210350 13 1 0 0.022765 0.255956 -0.341947 14 1 0 -2.598185 0.504633 0.280718 15 7 0 0.874354 0.843872 -0.284064 16 7 0 3.185861 0.924560 -0.311074 17 6 0 2.045299 0.254307 -0.429920 18 6 0 2.047789 -1.224241 -0.700478 19 1 0 2.579006 -1.418968 -1.639605 20 1 0 1.010883 -1.528216 -0.856852 21 6 0 2.670575 -2.043034 0.446542 22 1 0 2.301442 -3.069310 0.351726 23 1 0 2.295850 -1.662212 1.405192 24 6 0 4.200824 -2.070641 0.446859 25 1 0 4.540983 -2.717182 1.263648 26 1 0 4.543804 -2.539256 -0.486080 27 6 0 4.872266 -0.702067 0.581279 28 1 0 4.635465 -0.248027 1.552087 29 1 0 5.959169 -0.837864 0.550854 30 6 0 4.490134 0.280631 -0.527006 31 1 0 5.217320 1.092085 -0.584655 32 1 0 4.493300 -0.211671 -1.505005 33 6 0 3.202614 2.342769 0.078861 34 1 0 4.073090 2.494227 0.721648 35 1 0 3.334835 2.951916 -0.822668 36 6 0 1.930093 2.723950 0.819218 37 1 0 1.902617 3.807144 0.957479 38 1 0 1.921446 2.254717 1.808783 39 6 0 0.719862 2.259316 0.024519 40 1 0 -0.203759 2.376910 0.594225 41 1 0 0.621036 2.826745 -0.907713 42 6 0 -5.480479 1.075538 1.600133 43 1 0 -6.207198 0.493249 2.176017 44 1 0 -5.119201 1.895434 2.228992 45 1 0 -5.991609 1.504436 0.730065 46 1 0 -3.038730 -2.166147 0.696243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.238984 0.000000 3 O 1.373741 3.368122 0.000000 4 O 1.239207 4.183254 2.206480 0.000000 5 C 2.435845 3.149793 1.432941 3.526130 0.000000 6 H 3.209697 4.188927 1.998585 4.134874 1.092888 7 C 3.362307 2.464274 2.490853 4.435007 1.531606 8 H 3.524883 2.715307 2.586011 4.385882 2.158138 9 H 4.334768 3.369789 3.332080 5.416016 2.126843 10 C 3.750037 1.422466 3.404228 4.866405 2.611887 11 H 4.021094 2.061466 3.789084 5.221717 2.799421 12 O 1.270263 2.720957 2.259369 2.250812 2.688734 13 H 2.527878 3.596845 3.821129 2.791078 4.421293 14 H 2.418372 0.980638 2.819297 3.399796 2.804235 15 N 3.520636 4.333599 4.839736 3.588806 5.451107 16 N 5.528963 6.619725 6.882592 5.325625 7.548125 17 C 4.225706 5.564394 5.570236 4.095014 6.244441 18 C 3.941107 6.008878 5.184376 3.746966 5.894099 19 H 4.441671 6.798306 5.666966 3.948780 6.551061 20 H 2.917750 5.272052 4.115169 2.809357 4.856462 21 C 4.932003 6.798482 6.017968 4.975505 6.457635 22 H 4.869485 7.022029 5.781700 4.948422 6.172482 23 H 4.985376 6.358499 6.026516 5.269643 6.255458 24 C 6.366376 8.201178 7.492924 6.263411 7.983430 25 H 7.067002 8.807441 8.100150 7.080774 8.445966 26 H 6.591798 8.757363 7.701017 6.306444 8.331708 27 C 6.993796 8.439641 8.238140 6.853345 8.761965 28 H 7.143872 8.190912 8.366094 7.171819 8.742016 29 H 8.029708 9.531238 9.269812 7.826194 9.815554 30 C 6.538661 7.976869 7.871210 6.219046 8.576858 31 H 7.440832 8.668319 8.795050 7.087378 9.514811 32 H 6.405876 8.224588 7.720972 5.904825 8.565487 33 C 6.288392 6.724202 7.625332 6.163642 8.219184 34 H 7.237420 7.597722 8.562781 7.157774 9.079589 35 H 6.617377 7.105547 7.965299 6.326428 8.692980 36 C 5.809366 5.579458 7.050936 5.934442 7.466122 37 H 6.610223 5.978704 7.806087 6.734830 8.194459 38 H 5.958312 5.594817 7.133871 6.262442 7.364439 39 C 4.464546 4.303292 5.686457 4.591975 6.196232 40 H 4.327436 3.445987 5.387239 4.708107 5.697621 41 H 4.686874 4.600426 5.899624 4.594370 6.580956 42 C 5.166370 2.369252 4.738520 6.204732 3.928532 43 H 5.828210 3.331747 5.219366 6.924045 4.183043 44 H 5.707044 2.592638 5.499695 6.726386 4.755137 45 H 5.331216 2.657915 4.841254 6.232098 4.250554 46 H 2.563468 3.241319 2.074466 3.747479 1.094211 6 7 8 9 10 6 H 0.000000 7 C 2.154054 0.000000 8 H 2.629483 1.098033 0.000000 9 H 2.285978 1.097997 1.762059 0.000000 10 C 3.482135 1.533014 2.164653 2.131845 0.000000 11 H 3.624443 2.146927 3.060143 2.478830 1.102767 12 O 3.643833 3.419832 3.857615 4.368998 3.324598 13 H 5.369368 5.007863 5.344556 5.992533 4.591255 14 H 3.895339 2.639478 3.003088 3.630484 1.951997 15 N 6.403335 5.976261 6.293245 6.960816 5.425649 16 N 8.412163 8.222721 8.572132 9.173939 7.679409 17 C 7.092515 6.984555 7.344497 7.933854 6.557388 18 C 6.568758 6.919906 7.330803 7.798848 6.781670 19 H 7.151865 7.634302 7.940805 8.537956 7.615308 20 H 5.504592 5.945237 6.341988 6.817739 5.952164 21 C 7.043923 7.550801 8.135989 8.297428 7.374073 22 H 6.607316 7.409629 8.025032 8.074023 7.426794 23 H 6.909554 7.220562 7.900985 7.919154 6.876025 24 C 8.553389 9.070703 9.636708 9.824949 8.844842 25 H 8.954505 9.557312 10.210552 10.226294 9.328033 26 H 8.829376 9.506274 9.996873 10.281437 9.419637 27 C 9.461956 9.679538 10.199690 10.501632 9.252216 28 H 9.495208 9.547636 10.133859 10.333190 8.973573 29 H 10.485327 10.762443 11.278674 11.578128 10.347086 30 C 9.347853 9.404035 9.777975 10.326790 8.967216 31 H 10.325289 10.258119 10.597229 11.202647 9.733125 32 H 9.267911 9.488446 9.788363 10.430979 9.212704 33 C 9.175907 8.655553 8.965133 9.619228 7.892857 34 H 10.024732 9.528915 9.904478 10.452569 8.709286 35 H 9.652276 9.087801 9.274764 10.100796 8.368546 36 C 8.490236 7.687796 8.028285 8.617424 6.746230 37 H 9.250314 8.248842 8.529373 9.171875 7.192602 38 H 8.369230 7.604587 8.084751 8.450216 6.601160 39 C 7.233480 6.389944 6.633662 7.378606 5.557621 40 H 6.773808 5.684061 5.966124 6.628796 4.687293 41 H 7.607158 6.710950 6.779172 7.752243 5.960828 42 C 4.623179 2.521422 2.784777 2.665408 1.521564 43 H 4.669636 2.778782 3.159831 2.464675 2.168149 44 H 5.541565 3.473741 3.779227 3.680892 2.160739 45 H 4.896634 2.770351 2.582733 2.999844 2.162727 46 H 1.773481 2.180809 3.053058 2.656034 2.729706 11 12 13 14 15 11 H 0.000000 12 O 3.338940 0.000000 13 H 4.566549 1.735931 0.000000 14 H 2.280269 1.751863 2.705352 0.000000 15 N 5.366787 2.766594 1.036437 3.534486 0.000000 16 N 7.499398 4.886036 3.233136 5.829387 2.313073 17 C 6.402371 3.602254 2.024448 4.704213 1.319080 18 C 6.571071 3.543685 2.533821 5.053397 2.414009 19 H 7.495355 4.309532 3.320190 5.847324 3.140665 20 H 5.798738 2.650961 2.103515 4.295569 2.444080 21 C 6.943180 4.357999 3.594157 5.854736 3.477703 22 H 6.972801 4.450491 4.090348 6.065019 4.213526 23 H 6.331491 4.166996 3.449461 5.469117 3.339864 24 C 8.400645 5.825357 4.846798 7.272288 4.482638 25 H 8.775256 6.466101 5.641966 7.893919 5.340476 26 H 9.055395 6.249827 5.317309 7.801362 4.995120 27 C 8.845790 6.343904 5.028699 7.573249 4.372876 28 H 8.488606 6.324674 5.011823 7.382992 4.325465 29 H 9.929823 7.421697 6.102002 8.666232 5.420393 30 C 8.732416 6.000874 4.471269 7.137707 3.667441 31 H 9.523056 6.886447 5.267013 7.885181 4.360426 32 H 9.057298 6.074810 4.642959 7.347861 3.962529 33 C 7.751375 5.541934 3.826658 6.088412 2.792705 34 H 8.472732 6.422684 4.748287 6.975587 3.737250 35 H 8.356558 6.026565 4.297570 6.512095 3.284495 36 C 6.597444 4.899148 3.328243 5.071553 2.422088 37 H 7.104099 5.719006 4.222948 5.623327 3.373386 38 H 6.278765 4.895929 3.496524 5.081815 2.732562 39 C 5.574759 3.658467 2.152602 3.762178 1.456905 40 H 4.704367 3.403262 2.329416 3.055648 2.069765 41 H 6.162401 4.132703 2.699440 4.143424 2.094014 42 C 2.146077 4.784513 5.893139 3.220933 6.632328 43 H 2.480597 5.478114 6.723755 4.076427 7.504886 44 H 2.490304 5.132392 5.978079 3.476438 6.583611 45 H 3.063432 5.158757 6.235431 3.566068 6.971818 46 H 2.490193 2.364983 4.039451 2.738577 5.033234 16 17 18 19 20 16 N 0.000000 17 C 1.328249 0.000000 18 C 2.462558 1.503101 0.000000 19 H 2.761412 2.132611 1.096390 0.000000 20 H 3.323329 2.104679 1.091800 1.756032 0.000000 21 C 3.105819 2.537110 1.540759 2.179415 2.172200 22 H 4.143972 3.423888 2.139101 2.601167 2.345458 23 H 3.229408 2.665231 2.164993 3.067594 2.604983 24 C 3.252052 3.289440 2.582312 2.721820 3.488497 25 H 4.192658 4.233952 3.507517 3.736788 4.286230 26 H 3.724601 3.748289 2.829367 2.538915 3.693400 27 C 2.507223 3.151018 3.145352 3.271897 4.202502 28 H 2.635845 3.299947 3.566947 3.973289 4.536460 29 H 3.397101 4.180087 4.124805 4.069556 5.190737 30 C 1.470509 2.446903 2.873984 2.789072 3.935215 31 H 2.056632 3.284437 3.927430 3.791966 4.963283 32 H 2.103780 2.713974 2.766422 2.267202 3.778971 33 C 1.470934 2.441293 3.829433 4.182425 4.545742 34 H 2.077869 3.233463 4.466687 4.808419 5.296113 35 H 2.096210 3.015668 4.371694 4.510354 5.047128 36 C 2.468262 2.769974 4.232203 4.861139 4.662089 37 H 3.400769 3.816790 5.299503 5.874912 5.705528 38 H 2.803900 3.004791 4.291329 5.081312 4.716494 39 C 2.824066 2.446091 3.797918 4.444716 3.899603 40 H 3.797159 3.257696 4.440047 5.209844 4.339469 41 H 3.248479 2.978968 4.299890 4.732377 4.372671 42 C 8.875864 7.837913 8.201013 9.037355 7.413103 43 H 9.726315 8.657465 8.908916 9.767954 8.086118 44 H 8.738913 7.816212 8.347449 9.231127 7.669534 45 H 9.254522 8.215855 8.609532 9.360399 7.794240 46 H 7.022300 5.742316 5.358235 6.129716 4.383883 21 22 23 24 25 21 C 0.000000 22 H 1.094757 0.000000 23 H 1.097476 1.757767 0.000000 24 C 1.530498 2.148032 2.171208 0.000000 25 H 2.149550 2.443592 2.484677 1.095841 0.000000 26 H 2.150583 2.451747 3.065846 1.098913 1.758754 27 C 2.581431 3.502238 2.870301 1.530326 2.153152 28 H 2.881852 3.853332 2.737754 2.175400 2.487740 29 H 3.504021 4.289285 3.850889 2.149960 2.459911 30 C 3.107734 4.096907 3.510400 2.561366 3.492264 31 H 4.168722 5.166852 4.481141 3.478523 4.287676 32 H 3.238017 4.051888 3.924552 2.711289 3.734341 33 C 4.433229 5.493375 4.315235 4.539828 5.366382 34 H 4.757043 5.850514 4.571848 4.574915 5.260367 35 H 5.196312 6.221115 5.228100 5.252401 6.160047 36 C 4.838526 5.823943 4.440221 5.318174 6.051461 37 H 5.922448 6.914594 5.501721 6.331733 7.044256 38 H 4.570291 5.532873 3.955427 5.075345 5.646143 39 C 4.742741 5.568008 4.446164 5.571714 6.395462 40 H 5.274421 5.999680 4.818737 6.261213 6.993603 41 H 5.454297 6.258867 5.320269 6.215637 7.128528 42 C 8.803178 8.904863 8.246489 10.244810 10.720431 43 H 9.393544 9.403021 8.805793 10.857737 11.254451 44 H 8.908943 9.123527 8.265499 10.284387 10.748361 45 H 9.364740 9.478237 8.897495 10.804956 11.359677 46 H 5.716089 5.426954 5.405025 7.244478 7.620868 26 27 28 29 30 26 H 0.000000 27 C 2.149978 0.000000 28 H 3.067940 1.097586 0.000000 29 H 2.444018 1.095776 1.761411 0.000000 30 C 2.820695 1.529711 2.150169 2.137961 0.000000 31 H 3.694587 2.167359 2.588460 2.358903 1.091137 32 H 2.541340 2.176393 3.060612 2.601432 1.094923 33 C 5.094322 3.508731 3.306915 4.235305 2.505433 34 H 5.197704 3.297678 2.919906 3.832662 2.575474 35 H 5.632749 4.205515 4.191747 4.810003 2.925388 36 C 6.019686 4.522233 4.085191 5.384421 3.786282 37 H 7.023996 5.412331 4.926097 6.180377 4.619007 38 H 5.926663 4.353927 3.700746 5.239241 3.993880 39 C 6.157072 5.130519 4.894097 6.109001 4.293521 40 H 6.919183 5.936859 5.588013 6.951139 5.261575 41 H 6.660318 5.722112 5.623209 6.637201 4.647316 42 C 10.858419 10.553543 10.202277 11.645928 10.225934 43 H 11.483330 11.257286 10.885867 12.346396 11.035599 44 H 10.973229 10.454252 10.010301 11.533314 10.126323 45 H 11.350126 11.086684 10.801923 12.179473 10.627551 46 H 7.683223 8.046154 7.956439 9.096574 8.010421 31 32 33 34 35 31 H 0.000000 32 H 1.752435 0.000000 33 C 2.462418 3.271035 0.000000 34 H 2.231971 3.529369 1.092631 0.000000 35 H 2.656948 3.437428 1.096037 1.771839 0.000000 36 C 3.929338 4.537611 1.520768 2.157481 2.172800 37 H 4.553787 5.378321 2.146242 2.547610 2.439587 38 H 4.235923 4.866076 2.154478 2.422560 3.067293 39 C 4.686219 4.762779 2.484749 3.432974 2.834697 40 H 5.694614 5.759330 3.445307 4.280355 3.854850 41 H 4.923335 4.958140 2.805727 3.831717 2.718015 42 C 10.918630 10.524974 8.905967 9.698200 9.332766 43 H 11.768581 11.337879 9.816483 10.573713 10.299881 44 H 10.742702 10.525341 8.606729 9.334283 9.049835 45 H 11.293299 10.856974 9.255301 10.113254 9.564974 46 H 8.967671 8.086838 7.724368 8.502806 8.314084 36 37 38 39 40 36 C 0.000000 37 H 1.092328 0.000000 38 H 1.095214 1.770621 0.000000 39 C 1.520556 2.159883 2.151144 0.000000 40 H 2.173565 2.571836 2.450832 1.091544 0.000000 41 H 2.169444 2.466287 3.065556 1.095810 1.771569 42 C 7.631754 7.898404 7.498166 6.506006 5.527133 43 H 8.545902 8.845102 8.325412 7.465392 6.487798 44 H 7.236467 7.387646 7.062320 6.251941 5.202485 45 H 8.015518 8.226359 8.021408 6.790543 5.854816 46 H 6.972616 7.756633 6.736849 5.844907 5.356009 41 42 43 44 45 41 H 0.000000 42 C 6.825285 0.000000 43 H 7.847253 1.094908 0.000000 44 H 6.607313 1.094630 1.775575 0.000000 45 H 6.939589 1.096461 1.777571 1.777852 0.000000 46 H 6.394961 4.157845 4.393325 4.813950 4.711031 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853075 -1.300866 0.986472 2 8 0 3.317868 1.395532 -0.050270 3 8 0 3.112159 -1.837843 0.870171 4 8 0 1.253166 -1.587786 2.032140 5 6 0 3.852229 -1.694250 -0.348434 6 1 0 4.409570 -2.631080 -0.426688 7 6 0 4.836905 -0.521130 -0.352887 8 1 0 5.241147 -0.385175 0.658933 9 1 0 5.679182 -0.816235 -0.992479 10 6 0 4.316612 0.819704 -0.883540 11 1 0 3.887202 0.645975 -1.884300 12 8 0 1.439245 -0.571064 0.032688 13 1 0 -0.059768 0.234584 0.375248 14 1 0 2.559256 0.774302 -0.035052 15 7 0 -0.941041 0.774157 0.455368 16 7 0 -3.253306 0.738102 0.406033 17 6 0 -2.080687 0.115141 0.372440 18 6 0 -2.007783 -1.376115 0.198793 19 1 0 -2.552866 -1.862314 1.016452 20 1 0 -0.960167 -1.665135 0.303655 21 6 0 -2.551969 -1.848908 -1.162921 22 1 0 -2.128672 -2.839796 -1.356448 23 1 0 -2.172962 -1.186420 -1.951539 24 6 0 -4.077681 -1.944781 -1.236643 25 1 0 -4.358514 -2.337361 -2.220453 26 1 0 -4.419380 -2.682082 -0.496887 27 6 0 -4.820784 -0.629203 -0.993845 28 1 0 -4.583200 0.100488 -1.778575 29 1 0 -5.898798 -0.817238 -1.050875 30 6 0 -4.524901 0.000515 0.368478 31 1 0 -5.297709 0.725193 0.629608 32 1 0 -4.527360 -0.757193 1.158876 33 6 0 -3.338754 2.205976 0.447175 34 1 0 -4.198354 2.499972 -0.159865 35 1 0 -3.529615 2.516452 1.480845 36 6 0 -2.069720 2.845463 -0.094438 37 1 0 -2.099175 3.921506 0.091150 38 1 0 -2.007611 2.688828 -1.176612 39 6 0 -0.857658 2.223261 0.580738 40 1 0 0.073232 2.545052 0.110246 41 1 0 -0.816430 2.495392 1.641419 42 6 0 5.440213 1.838405 -1.005713 43 1 0 6.213959 1.484866 -1.695025 44 1 0 5.050992 2.789637 -1.382382 45 1 0 5.902410 2.015310 -0.027294 46 1 0 3.159971 -1.633318 -1.193635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5626041 0.1509163 0.1321717 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.9226916547 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.8857639426 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01748 SCF Done: E(RwB97XD) = -959.373484503 A.U. after 10 cycles Convg = 0.9612D-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 6 -0.000747413 -0.000501227 -0.000710248 2 8 -0.000006730 0.000164816 -0.000125572 3 8 0.000463553 0.000450179 -0.000272155 4 8 0.000086214 -0.000044811 0.000134016 5 6 -0.000153262 -0.000330338 0.000564830 6 1 -0.000025770 0.000019476 -0.000051360 7 6 0.000145196 0.000019256 -0.000180742 8 1 -0.000051549 0.000043164 -0.000022931 9 1 -0.000013598 -0.000048585 0.000026371 10 6 0.000028550 0.000060475 0.000138729 11 1 0.000022675 -0.000049267 -0.000010618 12 8 0.000649618 0.000586793 0.000253473 13 1 -0.000217123 -0.000546439 0.000766903 14 1 -0.000146502 -0.000035524 0.000124279 15 7 0.000138715 0.000103695 -0.000411451 16 7 0.000185218 -0.000026220 0.000130701 17 6 -0.000216322 0.000120460 -0.000141000 18 6 0.000046881 -0.000021425 0.000242571 19 1 -0.000069402 -0.000000258 -0.000040608 20 1 0.000003507 0.000013005 -0.000233423 21 6 -0.000010673 0.000035375 -0.000012650 22 1 -0.000018506 -0.000004756 0.000002887 23 1 0.000010809 -0.000013188 0.000027170 24 6 -0.000040289 0.000056760 -0.000034305 25 1 0.000050375 0.000014136 0.000003175 26 1 0.000003847 -0.000039704 -0.000005814 27 6 -0.000070024 -0.000129646 0.000037461 28 1 0.000012370 0.000019541 -0.000001712 29 1 0.000019507 0.000005999 -0.000074464 30 6 -0.000095756 0.000167732 -0.000014440 31 1 0.000056621 -0.000017985 0.000016820 32 1 0.000035366 -0.000023624 -0.000036590 33 6 -0.000005041 -0.000114386 -0.000077357 34 1 0.000012042 0.000007840 0.000016393 35 1 0.000025188 0.000031300 0.000020442 36 6 -0.000027848 -0.000037819 -0.000049195 37 1 -0.000016487 0.000017777 -0.000001475 38 1 0.000011745 -0.000001367 0.000033770 39 6 0.000062117 0.000050535 0.000007259 40 1 -0.000060458 -0.000031670 -0.000005473 41 1 -0.000041848 -0.000002820 -0.000010462 42 6 0.000007932 -0.000164448 -0.000012406 43 1 0.000003637 -0.000057291 0.000019742 44 1 0.000024088 0.000078931 0.000045015 45 1 -0.000062119 0.000075552 -0.000038168 46 1 -0.000009051 0.000100001 -0.000037385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766903 RMS 0.000187845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000710016 RMS 0.000091968 Search for a local minimum. Step number 26 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -2.42D-05 DEPred=-3.60D-05 R= 6.73D-01 SS= 1.41D+00 RLast= 5.19D-01 DXNew= 8.7223D-01 1.5559D+00 Trust test= 6.73D-01 RLast= 5.19D-01 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00015 0.00322 0.00434 0.00539 0.00571 Eigenvalues --- 0.00612 0.00629 0.00769 0.00854 0.00946 Eigenvalues --- 0.01131 0.01222 0.01404 0.01628 0.01789 Eigenvalues --- 0.01886 0.02244 0.02679 0.03023 0.03239 Eigenvalues --- 0.03495 0.03689 0.03708 0.03865 0.04512 Eigenvalues --- 0.04571 0.04670 0.04735 0.04750 0.04771 Eigenvalues --- 0.04990 0.05022 0.05238 0.05319 0.05454 Eigenvalues --- 0.05675 0.05704 0.05726 0.05754 0.05908 Eigenvalues --- 0.06108 0.06175 0.06504 0.07174 0.07262 Eigenvalues --- 0.07593 0.07766 0.07867 0.08152 0.08524 Eigenvalues --- 0.08617 0.08726 0.09071 0.09093 0.09246 Eigenvalues --- 0.09319 0.09602 0.09670 0.09904 0.10720 Eigenvalues --- 0.11893 0.12064 0.12459 0.12641 0.12723 Eigenvalues --- 0.13715 0.14250 0.15674 0.16040 0.16064 Eigenvalues --- 0.16379 0.16484 0.17070 0.17859 0.19411 Eigenvalues --- 0.19632 0.20375 0.20419 0.22024 0.22556 Eigenvalues --- 0.23454 0.24187 0.25375 0.26153 0.27428 Eigenvalues --- 0.27751 0.28803 0.29011 0.29068 0.29193 Eigenvalues --- 0.29588 0.29835 0.30367 0.31386 0.31718 Eigenvalues --- 0.33416 0.33798 0.33885 0.33927 0.33937 Eigenvalues --- 0.33959 0.33979 0.34042 0.34116 0.34132 Eigenvalues --- 0.34139 0.34148 0.34164 0.34210 0.34238 Eigenvalues --- 0.34244 0.34273 0.34317 0.34465 0.34507 Eigenvalues --- 0.34540 0.34607 0.34636 0.34662 0.34888 Eigenvalues --- 0.36456 0.36899 0.41084 0.42025 0.45993 Eigenvalues --- 0.49475 0.51523 0.54481 0.57757 0.62333 Eigenvalues --- 0.75887 0.879611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.89630912D-06. DIIS coeffs: 0.85852 1.37691 -3.24370 3.58619 -1.57791 Iteration 1 RMS(Cart)= 0.02088538 RMS(Int)= 0.00009232 Iteration 2 RMS(Cart)= 0.00031615 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59599 -0.00039 -0.00114 0.00010 -0.00103 2.59496 R2 2.34176 -0.00008 -0.00040 0.00037 -0.00002 2.34174 R3 2.40045 0.00071 0.00103 -0.00021 0.00082 2.40127 R4 2.68807 0.00001 0.00005 0.00010 0.00015 2.68822 R5 1.85314 0.00006 0.00018 -0.00011 0.00007 1.85321 R6 2.70787 0.00037 0.00032 0.00048 0.00080 2.70867 R7 2.06526 0.00001 -0.00005 0.00004 -0.00001 2.06525 R8 2.89432 -0.00011 -0.00010 -0.00010 -0.00020 2.89411 R9 2.06776 -0.00005 0.00005 -0.00014 -0.00009 2.06767 R10 2.07498 0.00006 0.00001 0.00012 0.00013 2.07511 R11 2.07491 0.00004 0.00017 -0.00005 0.00012 2.07503 R12 2.89698 -0.00003 0.00008 0.00014 0.00021 2.89719 R13 2.08393 0.00002 -0.00001 0.00008 0.00007 2.08400 R14 2.87534 -0.00002 0.00007 -0.00009 -0.00003 2.87531 R15 3.28043 -0.00039 -0.00355 -0.00043 -0.00398 3.27645 R16 3.31054 0.00018 0.00118 0.00038 0.00156 3.31210 R17 1.95858 0.00008 0.00085 -0.00026 0.00059 1.95917 R18 2.49270 -0.00016 -0.00048 0.00016 -0.00032 2.49238 R19 2.75315 -0.00004 0.00029 -0.00032 -0.00003 2.75312 R20 2.51003 0.00010 0.00044 -0.00019 0.00025 2.51028 R21 2.77886 -0.00006 -0.00016 -0.00001 -0.00017 2.77869 R22 2.77966 -0.00006 -0.00034 0.00011 -0.00023 2.77943 R23 2.84045 0.00000 -0.00026 0.00006 -0.00020 2.84025 R24 2.07188 0.00000 -0.00002 0.00006 0.00004 2.07192 R25 2.06320 0.00002 0.00007 -0.00012 -0.00005 2.06315 R26 2.91161 0.00001 -0.00007 0.00001 -0.00006 2.91155 R27 2.06879 0.00001 0.00002 0.00002 0.00003 2.06882 R28 2.07393 0.00002 0.00005 -0.00003 0.00002 2.07395 R29 2.89222 0.00002 -0.00004 0.00006 0.00002 2.89224 R30 2.07084 0.00001 0.00007 -0.00004 0.00002 2.07086 R31 2.07664 0.00002 0.00003 -0.00001 0.00002 2.07666 R32 2.89190 -0.00004 0.00004 -0.00002 0.00002 2.89192 R33 2.07414 0.00001 0.00002 0.00003 0.00005 2.07419 R34 2.07072 0.00002 0.00002 0.00005 0.00007 2.07079 R35 2.89073 0.00001 0.00020 -0.00006 0.00014 2.89088 R36 2.06195 0.00002 0.00009 -0.00001 0.00008 2.06203 R37 2.06910 0.00004 0.00009 0.00001 0.00010 2.06921 R38 2.06477 0.00002 0.00006 0.00001 0.00006 2.06484 R39 2.07121 0.00000 0.00001 0.00001 0.00002 2.07123 R40 2.87384 0.00005 0.00013 0.00004 0.00017 2.87401 R41 2.06420 0.00002 0.00005 0.00000 0.00005 2.06425 R42 2.06965 0.00003 0.00005 0.00003 0.00008 2.06973 R43 2.87343 0.00002 -0.00010 -0.00002 -0.00011 2.87332 R44 2.06272 0.00004 0.00011 0.00004 0.00015 2.06287 R45 2.07078 0.00001 0.00005 -0.00003 0.00002 2.07080 R46 2.06908 0.00004 0.00002 0.00010 0.00012 2.06920 R47 2.06855 0.00009 0.00012 0.00014 0.00026 2.06881 R48 2.07201 0.00010 0.00014 0.00013 0.00027 2.07228 A1 2.00936 0.00002 0.00051 -0.00010 0.00040 2.00976 A2 2.04834 0.00021 -0.00022 0.00015 -0.00007 2.04827 A3 2.22546 -0.00022 -0.00028 -0.00005 -0.00033 2.22513 A4 1.87109 -0.00031 -0.00135 0.00065 -0.00070 1.87039 A5 2.10156 0.00022 0.00002 0.00011 0.00012 2.10168 A6 1.81149 0.00001 -0.00086 0.00069 -0.00017 1.81133 A7 1.99464 -0.00006 0.00047 -0.00074 -0.00027 1.99437 A8 1.91317 0.00002 0.00015 -0.00036 -0.00021 1.91296 A9 1.90551 -0.00003 -0.00024 0.00009 -0.00014 1.90537 A10 1.89132 0.00005 0.00039 0.00034 0.00073 1.89205 A11 1.94104 0.00001 0.00003 0.00007 0.00010 1.94113 A12 1.90588 0.00005 0.00010 0.00032 0.00042 1.90629 A13 1.86399 -0.00004 -0.00039 -0.00017 -0.00056 1.86343 A14 2.04062 -0.00001 0.00037 0.00001 0.00038 2.04100 A15 1.86256 0.00000 -0.00021 0.00017 -0.00004 1.86252 A16 1.91306 -0.00001 0.00021 -0.00037 -0.00016 1.91291 A17 1.86898 0.00002 -0.00017 0.00006 -0.00010 1.86888 A18 1.97098 -0.00008 -0.00017 0.00015 -0.00002 1.97096 A19 1.89861 -0.00001 -0.00013 0.00040 0.00027 1.89888 A20 1.86972 0.00014 0.00071 -0.00029 0.00043 1.87015 A21 1.88441 0.00002 -0.00006 -0.00021 -0.00027 1.88414 A22 1.94201 -0.00006 -0.00029 -0.00016 -0.00045 1.94156 A23 1.89669 0.00000 -0.00006 0.00013 0.00007 1.89675 A24 1.98208 -0.00007 -0.00267 0.00512 0.00245 1.98453 A25 3.00817 0.00069 0.00816 -0.00097 0.00719 3.01536 A26 2.05971 -0.00003 0.00078 0.00050 0.00129 2.06100 A27 2.06667 0.00000 -0.00071 -0.00066 -0.00137 2.06530 A28 2.15530 0.00003 -0.00007 0.00015 0.00008 2.15538 A29 2.12647 -0.00001 0.00002 0.00001 0.00003 2.12650 A30 2.11768 -0.00006 0.00005 -0.00012 -0.00007 2.11761 A31 2.03871 0.00007 -0.00004 0.00008 0.00004 2.03875 A32 2.12566 0.00007 0.00019 -0.00003 0.00016 2.12583 A33 2.04995 -0.00009 0.00042 -0.00013 0.00029 2.05024 A34 2.10721 0.00002 -0.00065 0.00017 -0.00048 2.10673 A35 1.90677 -0.00001 -0.00034 0.00031 -0.00003 1.90674 A36 1.87347 -0.00003 0.00017 0.00044 0.00062 1.87409 A37 1.97079 -0.00001 -0.00022 -0.00037 -0.00059 1.97020 A38 1.86296 -0.00010 -0.00101 -0.00043 -0.00144 1.86152 A39 1.92564 0.00004 -0.00005 -0.00006 -0.00011 1.92553 A40 1.92043 0.00010 0.00140 0.00012 0.00152 1.92195 A41 1.87278 0.00001 -0.00002 0.00034 0.00032 1.87310 A42 1.90484 0.00003 0.00027 0.00019 0.00046 1.90530 A43 1.99751 -0.00004 -0.00042 -0.00038 -0.00080 1.99671 A44 1.86065 -0.00001 -0.00003 -0.00004 -0.00007 1.86059 A45 1.89677 0.00001 0.00018 -0.00016 0.00002 1.89679 A46 1.92566 0.00001 0.00004 0.00008 0.00012 1.92578 A47 1.89775 0.00003 0.00033 -0.00011 0.00022 1.89797 A48 1.89608 -0.00002 -0.00006 -0.00006 -0.00012 1.89596 A49 2.00708 0.00002 0.00003 0.00032 0.00035 2.00742 A50 1.85908 -0.00001 -0.00022 0.00001 -0.00020 1.85887 A51 1.90283 -0.00004 -0.00026 -0.00017 -0.00043 1.90240 A52 1.89546 0.00002 0.00015 -0.00001 0.00014 1.89561 A53 1.93155 -0.00001 -0.00001 0.00015 0.00014 1.93169 A54 1.89857 0.00001 0.00015 -0.00034 -0.00019 1.89838 A55 1.98369 0.00005 0.00032 0.00039 0.00071 1.98440 A56 1.86484 0.00002 0.00010 0.00001 0.00011 1.86495 A57 1.89777 -0.00001 -0.00002 -0.00011 -0.00013 1.89764 A58 1.88313 -0.00005 -0.00057 -0.00012 -0.00069 1.88244 A59 1.97848 -0.00001 0.00048 -0.00045 0.00003 1.97851 A60 1.84753 0.00005 0.00014 0.00020 0.00033 1.84786 A61 1.90775 0.00001 0.00012 0.00021 0.00033 1.90808 A62 1.92788 -0.00002 -0.00020 -0.00017 -0.00037 1.92750 A63 1.93647 -0.00003 -0.00025 0.00006 -0.00018 1.93628 A64 1.86007 0.00000 -0.00031 0.00019 -0.00012 1.85994 A65 1.87410 0.00001 0.00000 0.00010 0.00010 1.87420 A66 1.89566 0.00002 0.00036 -0.00007 0.00029 1.89595 A67 1.94034 -0.00002 0.00009 0.00011 0.00020 1.94054 A68 1.88677 -0.00001 -0.00028 0.00002 -0.00026 1.88652 A69 1.92355 0.00001 -0.00008 -0.00014 -0.00023 1.92333 A70 1.94129 -0.00002 -0.00009 -0.00002 -0.00011 1.94118 A71 1.90840 0.00000 0.00014 -0.00020 -0.00006 1.90834 A72 1.91674 -0.00003 -0.00032 0.00032 0.00000 1.91675 A73 1.91236 0.00005 0.00033 -0.00001 0.00032 1.91268 A74 1.88630 0.00001 -0.00009 -0.00002 -0.00011 1.88619 A75 1.92746 -0.00003 -0.00020 -0.00002 -0.00022 1.92724 A76 1.91242 -0.00001 0.00012 -0.00007 0.00006 1.91248 A77 1.89987 -0.00006 0.00032 -0.00031 0.00001 1.89988 A78 1.88067 -0.00001 -0.00031 -0.00023 -0.00054 1.88013 A79 1.90970 0.00000 0.00004 -0.00001 0.00003 1.90973 A80 1.94741 0.00003 -0.00005 0.00027 0.00022 1.94763 A81 1.93710 0.00006 0.00029 0.00018 0.00048 1.93758 A82 1.88801 -0.00003 -0.00031 0.00009 -0.00022 1.88778 A83 1.93501 -0.00008 -0.00046 0.00019 -0.00027 1.93474 A84 1.92502 0.00001 0.00006 -0.00005 0.00002 1.92503 A85 1.92586 0.00008 0.00050 0.00002 0.00052 1.92639 A86 1.89150 0.00003 0.00010 -0.00004 0.00007 1.89157 A87 1.89230 0.00000 -0.00003 0.00010 0.00007 1.89237 A88 1.89309 -0.00004 -0.00018 -0.00023 -0.00042 1.89267 D1 3.02926 -0.00023 -0.00162 -0.00133 -0.00295 3.02631 D2 -0.11920 -0.00004 -0.00028 -0.00290 -0.00318 -0.12239 D3 -2.99920 -0.00023 -0.00491 -0.01582 -0.02073 -3.01993 D4 0.13456 0.00000 -0.00338 -0.01761 -0.02099 0.11357 D5 -1.08325 -0.00001 -0.00169 0.00026 -0.00143 -1.08467 D6 1.00845 -0.00005 -0.00197 0.00037 -0.00159 1.00686 D7 3.05573 0.00003 -0.00172 0.00058 -0.00115 3.05459 D8 -2.53446 0.00003 -0.00166 0.00124 -0.00042 -2.53488 D9 1.67519 0.00009 -0.00107 0.00107 0.00000 1.67519 D10 -0.51708 0.00010 -0.00159 0.00183 0.00024 -0.51683 D11 0.58779 -0.00001 0.00063 0.00029 0.00092 0.58871 D12 2.59565 -0.00001 0.00023 0.00055 0.00078 2.59643 D13 -1.59607 -0.00003 -0.00004 0.00051 0.00047 -1.59560 D14 -1.43172 0.00004 0.00157 -0.00019 0.00138 -1.43034 D15 0.57614 0.00004 0.00118 0.00007 0.00124 0.57738 D16 2.66760 0.00002 0.00091 0.00003 0.00094 2.66854 D17 2.76535 -0.00002 0.00123 -0.00072 0.00050 2.76585 D18 -1.50998 -0.00002 0.00083 -0.00046 0.00037 -1.50961 D19 0.58148 -0.00004 0.00056 -0.00050 0.00006 0.58154 D20 1.17129 0.00000 0.00206 0.00109 0.00315 1.17444 D21 -0.92856 0.00005 0.00237 0.00064 0.00301 -0.92555 D22 -3.00848 0.00008 0.00266 0.00070 0.00336 -3.00512 D23 -1.00896 -0.00005 0.00145 0.00096 0.00241 -1.00655 D24 -3.10881 0.00000 0.00176 0.00051 0.00227 -3.10654 D25 1.09445 0.00003 0.00205 0.00058 0.00263 1.09708 D26 -3.02309 -0.00005 0.00168 0.00092 0.00260 -3.02050 D27 1.16025 0.00000 0.00198 0.00047 0.00246 1.16270 D28 -0.91968 0.00003 0.00227 0.00054 0.00281 -0.91687 D29 -3.07150 -0.00004 0.00311 -0.00183 0.00127 -3.07022 D30 -0.97632 -0.00004 0.00298 -0.00179 0.00120 -0.97512 D31 1.11496 -0.00004 0.00312 -0.00209 0.00102 1.11598 D32 1.04962 0.00001 0.00301 -0.00172 0.00130 1.05092 D33 -3.13839 0.00001 0.00289 -0.00167 0.00122 -3.13717 D34 -1.04711 0.00001 0.00302 -0.00198 0.00104 -1.04607 D35 -1.02296 0.00003 0.00331 -0.00145 0.00186 -1.02110 D36 1.07222 0.00002 0.00318 -0.00141 0.00178 1.07400 D37 -3.11969 0.00003 0.00332 -0.00171 0.00160 -3.11808 D38 3.10077 0.00015 0.05528 -0.02902 0.02626 3.12703 D39 1.88492 0.00009 -0.03999 0.04205 0.00206 1.88698 D40 -1.19998 0.00012 -0.03995 0.04215 0.00220 -1.19778 D41 -3.08896 0.00009 0.00029 0.00080 0.00110 -3.08786 D42 0.02367 0.00006 -0.00100 0.00099 -0.00001 0.02366 D43 -0.00717 0.00005 0.00024 0.00067 0.00091 -0.00626 D44 3.10547 0.00003 -0.00106 0.00086 -0.00020 3.10526 D45 2.57597 -0.00005 0.00059 -0.00106 -0.00047 2.57550 D46 0.46135 -0.00005 0.00065 -0.00107 -0.00041 0.46094 D47 -1.58760 -0.00001 0.00118 -0.00104 0.00014 -1.58746 D48 -0.50560 -0.00002 0.00061 -0.00097 -0.00036 -0.50596 D49 -2.62022 -0.00001 0.00067 -0.00097 -0.00031 -2.62053 D50 1.61402 0.00002 0.00119 -0.00094 0.00025 1.61427 D51 -3.09760 0.00000 0.00075 -0.00091 -0.00016 -3.09776 D52 0.07389 0.00002 0.00207 -0.00110 0.00097 0.07487 D53 0.07244 -0.00003 -0.00068 0.00022 -0.00046 0.07198 D54 -3.03926 0.00000 0.00064 0.00004 0.00068 -3.03858 D55 -1.23909 0.00003 -0.00114 0.00067 -0.00047 -1.23956 D56 2.92824 0.00002 -0.00126 0.00101 -0.00025 2.92799 D57 0.93093 -0.00001 -0.00103 0.00059 -0.00044 0.93049 D58 1.87529 0.00005 0.00023 -0.00042 -0.00019 1.87510 D59 -0.24057 0.00004 0.00011 -0.00008 0.00003 -0.24054 D60 -2.23788 0.00001 0.00034 -0.00050 -0.00015 -2.23804 D61 2.49654 -0.00001 0.00010 -0.00066 -0.00056 2.49598 D62 -1.75022 0.00000 -0.00004 -0.00062 -0.00066 -1.75088 D63 0.39121 -0.00002 0.00015 -0.00062 -0.00047 0.39075 D64 -0.61798 -0.00003 -0.00126 0.00042 -0.00084 -0.61882 D65 1.41844 -0.00003 -0.00140 0.00046 -0.00094 1.41750 D66 -2.72331 -0.00004 -0.00121 0.00046 -0.00075 -2.72405 D67 2.14096 0.00000 0.00136 0.00134 0.00270 2.14366 D68 0.12715 0.00013 0.00262 0.00146 0.00408 0.13124 D69 -1.99242 0.00003 0.00089 0.00124 0.00212 -1.99030 D70 -1.02927 -0.00003 0.00009 0.00152 0.00161 -1.02766 D71 -3.04308 0.00010 0.00135 0.00164 0.00299 -3.04008 D72 1.12053 0.00001 -0.00038 0.00142 0.00104 1.12157 D73 2.77626 0.00000 -0.00198 0.00027 -0.00171 2.77455 D74 0.76651 -0.00001 -0.00207 0.00003 -0.00204 0.76448 D75 -1.40085 -0.00001 -0.00203 0.00006 -0.00197 -1.40282 D76 -1.36762 0.00001 -0.00261 0.00036 -0.00226 -1.36988 D77 2.90582 0.00000 -0.00271 0.00013 -0.00258 2.90324 D78 0.73845 0.00000 -0.00267 0.00015 -0.00252 0.73594 D79 0.68346 -0.00003 -0.00303 -0.00013 -0.00316 0.68030 D80 -1.32628 -0.00003 -0.00312 -0.00037 -0.00349 -1.32977 D81 2.78954 -0.00004 -0.00308 -0.00034 -0.00342 2.78611 D82 -3.09010 -0.00001 0.00062 -0.00072 -0.00010 -3.09020 D83 -1.07349 -0.00001 0.00051 -0.00079 -0.00029 -1.07378 D84 1.05435 0.00001 0.00067 -0.00063 0.00005 1.05440 D85 -0.99737 -0.00001 0.00044 -0.00065 -0.00020 -0.99758 D86 1.01924 -0.00001 0.00033 -0.00072 -0.00039 1.01885 D87 -3.13610 0.00001 0.00050 -0.00056 -0.00006 -3.13616 D88 1.03685 -0.00002 0.00054 -0.00075 -0.00021 1.03664 D89 3.05346 -0.00002 0.00043 -0.00082 -0.00039 3.05307 D90 -1.10188 0.00000 0.00060 -0.00066 -0.00006 -1.10194 D91 1.11647 0.00000 0.00173 0.00037 0.00210 1.11856 D92 -3.12303 0.00003 0.00194 0.00026 0.00220 -3.12083 D93 -1.02482 0.00000 0.00153 0.00011 0.00165 -1.02317 D94 -1.01953 -0.00002 0.00147 0.00042 0.00189 -1.01764 D95 1.02416 0.00000 0.00168 0.00031 0.00199 1.02616 D96 3.12237 -0.00003 0.00127 0.00017 0.00144 3.12382 D97 -3.03854 0.00001 0.00179 0.00050 0.00229 -3.03626 D98 -0.99485 0.00003 0.00200 0.00039 0.00239 -0.99246 D99 1.10336 0.00000 0.00159 0.00025 0.00184 1.10520 D100 1.39901 -0.00003 -0.00160 -0.00014 -0.00174 1.39728 D101 -2.81413 0.00002 -0.00125 -0.00030 -0.00155 -2.81568 D102 -0.75533 -0.00002 -0.00192 -0.00013 -0.00205 -0.75739 D103 -0.76075 -0.00004 -0.00180 -0.00051 -0.00231 -0.76306 D104 1.30930 0.00001 -0.00145 -0.00068 -0.00213 1.30717 D105 -2.91509 -0.00003 -0.00212 -0.00051 -0.00263 -2.91772 D106 -2.77726 -0.00003 -0.00161 -0.00040 -0.00201 -2.77928 D107 -0.70722 0.00002 -0.00126 -0.00057 -0.00182 -0.70904 D108 1.35158 -0.00001 -0.00193 -0.00040 -0.00233 1.34925 D109 -2.98971 0.00000 0.00064 0.00031 0.00095 -2.98876 D110 1.22647 0.00001 0.00085 0.00027 0.00111 1.22758 D111 -0.87497 0.00001 0.00069 0.00016 0.00084 -0.87413 D112 1.21755 -0.00001 0.00063 0.00021 0.00085 1.21840 D113 -0.84945 0.00000 0.00084 0.00017 0.00101 -0.84844 D114 -2.95089 0.00000 0.00068 0.00005 0.00074 -2.95015 D115 -0.87481 0.00001 0.00110 0.00029 0.00139 -0.87342 D116 -2.94182 0.00002 0.00131 0.00025 0.00155 -2.94026 D117 1.23993 0.00001 0.00115 0.00013 0.00128 1.24121 D118 0.91517 -0.00001 -0.00099 0.00045 -0.00054 0.91463 D119 2.98842 -0.00004 -0.00119 0.00013 -0.00107 2.98735 D120 -1.18764 -0.00001 -0.00142 0.00055 -0.00087 -1.18852 D121 3.01836 0.00002 -0.00072 0.00018 -0.00054 3.01781 D122 -1.19158 -0.00001 -0.00093 -0.00015 -0.00108 -1.19265 D123 0.91554 0.00001 -0.00116 0.00028 -0.00088 0.91466 D124 -1.18890 0.00000 -0.00087 0.00010 -0.00077 -1.18967 D125 0.88435 -0.00003 -0.00108 -0.00022 -0.00130 0.88305 D126 2.99147 0.00000 -0.00131 0.00020 -0.00111 2.99036 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.091470 0.001800 NO RMS Displacement 0.020783 0.001200 NO Predicted change in Energy=-8.523433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833178 -1.129481 -1.309216 2 8 0 -3.414196 1.060318 0.482919 3 8 0 -3.051314 -1.763273 -1.319860 4 8 0 -1.260592 -1.070477 -2.406607 5 6 0 -3.746185 -2.020683 -0.092902 6 1 0 -4.242954 -2.977730 -0.270885 7 6 0 -4.797990 -0.967532 0.267743 8 1 0 -5.253215 -0.580878 -0.653718 9 1 0 -5.592555 -1.488832 0.817874 10 6 0 -4.336946 0.202948 1.144040 11 1 0 -3.852755 -0.215071 2.042371 12 8 0 -1.424847 -0.667787 -0.198009 13 1 0 0.024087 0.275875 -0.325428 14 1 0 -2.620254 0.524257 0.273105 15 7 0 0.880463 0.857821 -0.272418 16 7 0 3.192289 0.924713 -0.312610 17 6 0 2.046845 0.261658 -0.426248 18 6 0 2.039413 -1.216464 -0.698457 19 1 0 2.566116 -1.413294 -1.639712 20 1 0 1.000495 -1.514345 -0.852984 21 6 0 2.662181 -2.039480 0.445499 22 1 0 2.285615 -3.063276 0.352912 23 1 0 2.295437 -1.656118 1.406235 24 6 0 4.192198 -2.077341 0.436970 25 1 0 4.532976 -2.725901 1.251914 26 1 0 4.526497 -2.548674 -0.497760 27 6 0 4.874037 -0.713507 0.567277 28 1 0 4.647908 -0.258520 1.540215 29 1 0 5.959724 -0.856931 0.528259 30 6 0 4.491258 0.273288 -0.537242 31 1 0 5.223321 1.080193 -0.597775 32 1 0 4.486011 -0.217590 -1.516009 33 6 0 3.219879 2.341995 0.079611 34 1 0 4.094496 2.486997 0.718309 35 1 0 3.351495 2.952128 -0.821351 36 6 0 1.953584 2.730129 0.827180 37 1 0 1.933355 3.813381 0.966447 38 1 0 1.947555 2.260233 1.816494 39 6 0 0.736099 2.273710 0.038940 40 1 0 -0.183628 2.395370 0.614215 41 1 0 0.634578 2.842947 -0.891909 42 6 0 -5.514418 1.062178 1.580384 43 1 0 -6.231909 0.473885 2.161831 44 1 0 -5.167605 1.894852 2.200782 45 1 0 -6.031841 1.473516 0.705390 46 1 0 -3.023249 -2.152178 0.717818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.241386 0.000000 3 O 1.373194 3.369624 0.000000 4 O 1.239194 4.186604 2.206279 0.000000 5 C 2.435828 3.151881 1.433364 3.526229 0.000000 6 H 3.209545 4.190572 1.998815 4.134417 1.092885 7 C 3.362013 2.464419 2.490896 4.435755 1.531497 8 H 3.525237 2.714307 2.586536 4.387865 2.158400 9 H 4.334347 3.369809 3.332137 5.416475 2.126373 10 C 3.750025 1.422545 3.404362 4.867511 2.612194 11 H 4.018454 2.061757 3.787326 5.219620 2.798389 12 O 1.270699 2.721676 2.259211 2.251009 2.688863 13 H 2.528299 3.618089 3.821663 2.791840 4.420769 14 H 2.420347 0.980676 2.820664 3.401869 2.806849 15 N 3.519683 4.365277 4.840056 3.585696 5.451962 16 N 5.519805 6.655591 6.871855 5.309779 7.540958 17 C 4.215386 5.593515 5.557888 4.078670 6.235335 18 C 3.921423 6.026711 5.157582 3.718753 5.872531 19 H 4.420811 6.810907 5.637403 3.917825 6.527380 20 H 2.895854 5.282331 4.086208 2.779079 4.833743 21 C 4.910741 6.821474 5.986385 4.945870 6.430971 22 H 4.844243 7.036248 5.742037 4.915464 6.137456 23 H 4.969555 6.389949 6.002568 5.246531 6.235505 24 C 6.344506 8.228259 7.460131 6.231583 7.956249 25 H 7.045272 8.836535 8.066110 7.049159 8.417267 26 H 6.566432 8.777309 7.662631 6.270500 8.299395 27 C 6.977176 8.476343 8.214285 6.826792 8.743728 28 H 7.133183 8.237398 8.349989 7.151717 8.731156 29 H 8.011237 9.568087 9.243149 7.796923 9.795143 30 C 6.523971 8.009766 7.851781 6.195484 8.562431 31 H 7.428525 8.704883 8.779310 7.066709 9.503808 32 H 6.387993 8.248760 7.696679 5.877417 8.546662 33 C 6.285966 6.768774 7.624933 6.156368 8.221239 34 H 7.233746 7.646651 8.560463 7.148265 9.080392 35 H 6.616523 7.145253 7.967401 6.321846 8.696928 36 C 5.813806 5.632037 7.060414 5.935732 7.476906 37 H 6.617952 6.034025 7.821329 6.740242 8.210706 38 H 5.962731 5.653901 7.142409 6.262621 7.375006 39 C 4.472182 4.346767 5.699830 4.599028 6.208869 40 H 4.341103 3.498024 5.409120 4.722003 5.717810 41 H 4.695119 4.632547 5.914914 4.604440 6.594270 42 C 5.167657 2.369676 4.739353 6.208006 3.928175 43 H 5.828189 3.331990 5.219506 6.926014 4.181569 44 H 5.708334 2.592671 5.500499 6.729484 4.755295 45 H 5.335073 2.659378 4.843757 6.238689 4.250990 46 H 2.563404 3.244710 2.074649 3.746874 1.094164 6 7 8 9 10 6 H 0.000000 7 C 2.153852 0.000000 8 H 2.629084 1.098099 0.000000 9 H 2.285528 1.098059 1.762134 0.000000 10 C 3.482464 1.533128 2.164687 2.131914 0.000000 11 H 3.624320 2.146852 3.060066 2.479670 1.102805 12 O 3.644568 3.418313 3.856375 4.367600 3.322590 13 H 5.366243 5.015011 5.356465 5.997333 4.602528 14 H 3.897819 2.639696 3.002134 3.630961 1.951615 15 N 6.400067 5.989033 6.311676 6.971047 5.445786 16 N 8.397240 8.231765 8.585435 9.180233 7.702737 17 C 7.076676 6.988869 7.352040 7.935521 6.574347 18 C 6.538580 6.909818 7.320410 7.785910 6.787304 19 H 7.119311 7.620180 7.925089 8.521113 7.616678 20 H 5.474860 5.931059 6.326133 6.801524 5.951931 21 C 7.005313 7.538887 8.123379 8.281458 7.382698 22 H 6.558861 7.387615 8.000598 8.047400 7.426468 23 H 6.878223 7.217134 7.898208 7.911673 6.892995 24 C 8.512552 9.060010 9.625218 9.809833 8.856973 25 H 8.910628 9.546066 10.198142 10.210050 9.341591 26 H 8.782872 9.488522 9.976939 10.259112 9.424837 27 C 9.431265 9.679997 10.201453 10.498261 9.274415 28 H 9.472149 9.557555 10.146403 10.339368 9.005416 29 H 10.451367 10.761436 11.278443 11.573173 10.369376 30 C 9.323440 9.406262 9.782532 10.325924 8.987150 31 H 10.304560 10.264938 10.607549 11.206566 9.757161 32 H 9.239239 9.483504 9.784071 10.423079 9.224819 33 C 9.171488 8.676092 8.993013 9.637389 7.925537 34 H 10.017725 9.550554 9.933479 10.471680 8.745704 35 H 9.651005 9.108455 9.303293 10.119547 8.398386 36 C 8.496027 7.718122 8.068071 8.645457 6.786591 37 H 9.262666 8.285911 8.577951 9.207327 7.237641 38 H 8.373518 7.636719 8.125574 8.479740 6.646772 39 C 7.243244 6.417486 6.670857 7.403737 5.589731 40 H 6.792035 5.720270 6.013853 6.662207 4.726255 41 H 7.619466 6.736270 6.815088 7.775915 5.985879 42 C 4.622193 2.521114 2.785511 2.663677 1.521549 43 H 4.667729 2.778737 3.161912 2.463179 2.167992 44 H 5.541315 3.473686 3.779516 3.679991 2.160842 45 H 4.895591 2.769953 2.583403 2.996853 2.163198 46 H 1.773909 2.180748 3.053333 2.655443 2.730217 11 12 13 14 15 11 H 0.000000 12 O 3.334516 0.000000 13 H 4.569180 1.733823 0.000000 14 H 2.279466 1.752689 2.722586 0.000000 15 N 5.377053 2.765406 1.036751 3.558635 0.000000 16 N 7.515164 4.885400 3.233985 5.855688 2.313142 17 C 6.413005 3.601195 2.025319 4.726507 1.318908 18 C 6.575148 3.542964 2.535304 5.068190 2.413987 19 H 7.496358 4.308372 3.323033 5.857595 3.141477 20 H 5.798727 2.651025 2.106318 4.305090 2.445125 21 C 6.951464 4.358835 3.593708 5.874231 3.476245 22 H 6.974678 4.450776 4.089571 6.078184 4.211947 23 H 6.346775 4.170240 3.448229 5.495638 3.337651 24 C 8.412290 5.825910 4.846857 7.294153 4.481740 25 H 8.789174 6.467903 5.641698 7.917721 5.339242 26 H 9.061447 6.248686 5.317844 7.817493 4.994852 27 C 8.864606 6.345368 5.029693 7.601513 4.372961 28 H 8.515592 6.329871 5.014571 7.419197 4.327296 29 H 9.949335 7.422609 6.102772 8.694183 5.420364 30 C 8.747311 6.000083 4.472191 7.161932 3.667377 31 H 9.540609 6.885737 5.268124 7.911332 4.360701 32 H 9.066261 6.072729 4.644325 7.365479 3.962701 33 C 7.772590 5.541601 3.827009 6.119540 2.792770 34 H 8.497829 6.423040 4.748334 7.009880 3.737079 35 H 8.374561 6.025428 4.298827 6.538668 3.285338 36 C 6.623025 4.900065 3.327886 5.108117 2.422032 37 H 7.131978 5.719646 4.222345 5.659896 3.373233 38 H 6.310448 4.899451 3.496461 5.124504 2.732947 39 C 5.591542 3.657627 2.151992 3.792166 1.456889 40 H 4.724037 3.403420 2.327731 3.091046 2.069412 41 H 6.172328 4.128920 2.698788 4.162633 2.094028 42 C 2.146141 4.783310 5.909774 3.220950 6.661017 43 H 2.479780 5.475410 6.735218 4.076012 7.527205 44 H 2.491124 5.131234 5.996373 3.476127 6.615987 45 H 3.063863 5.160010 6.258689 3.567476 7.008220 46 H 2.488957 2.365807 4.033616 2.742896 5.027885 16 17 18 19 20 16 N 0.000000 17 C 1.328381 0.000000 18 C 2.462243 1.502997 0.000000 19 H 2.760356 2.132511 1.096412 0.000000 20 H 3.323398 2.105028 1.091771 1.755085 0.000000 21 C 3.105187 2.536498 1.540724 2.179322 2.173252 22 H 4.143554 3.423345 2.139324 2.602244 2.346254 23 H 3.227919 2.664142 2.165311 3.067576 2.607881 24 C 3.251771 3.289164 2.581624 2.719872 3.488253 25 H 4.191917 4.233508 3.507165 3.735368 4.286827 26 H 3.725427 3.748567 2.828541 2.536974 3.691708 27 C 2.507239 3.151357 3.144859 3.269098 4.202715 28 H 2.636632 3.301982 3.568410 3.972316 4.539617 29 H 3.397060 4.180066 4.123461 4.065245 5.189796 30 C 1.470420 2.446960 2.873481 2.786785 3.934559 31 H 2.056838 3.284725 3.927090 3.789966 4.962763 32 H 2.103982 2.714183 2.766221 2.265172 3.777565 33 C 1.470812 2.441250 3.829037 4.181587 4.546071 34 H 2.077860 3.233422 4.466118 4.807128 5.296465 35 H 2.096324 3.016098 4.371936 4.510370 5.047533 36 C 2.468408 2.770041 4.232083 4.860936 4.663356 37 H 3.400780 3.816702 5.299292 5.874570 5.706595 38 H 2.804650 3.005669 4.291950 5.081611 4.719161 39 C 2.824226 2.445978 3.797854 4.445316 3.900615 40 H 3.797189 3.257345 4.439635 5.210297 4.340587 41 H 3.249168 2.978991 4.299977 4.733459 4.372803 42 C 8.911176 7.863847 8.212533 9.043893 7.416457 43 H 9.754056 8.676460 8.913659 9.768236 8.083925 44 H 8.783287 7.849643 8.368213 9.246819 7.680727 45 H 9.296348 8.247083 8.622756 9.367926 7.798051 46 H 7.011558 5.730736 5.339658 6.111047 4.366321 21 22 23 24 25 21 C 0.000000 22 H 1.094775 0.000000 23 H 1.097489 1.757749 0.000000 24 C 1.530509 2.148067 2.171314 0.000000 25 H 2.149733 2.443902 2.484922 1.095853 0.000000 26 H 2.150509 2.451532 3.065857 1.098922 1.758638 27 C 2.581732 3.502470 2.870809 1.530336 2.152854 28 H 2.883285 3.854448 2.739589 2.175530 2.486825 29 H 3.504150 4.289264 3.851823 2.149857 2.460149 30 C 3.108087 4.097548 3.510176 2.562027 3.492557 31 H 4.168959 5.167422 4.480620 3.479070 4.287688 32 H 3.239314 4.053707 3.925237 2.712771 3.735669 33 C 4.431956 5.492222 4.312706 4.539124 5.364895 34 H 4.755518 5.849025 4.568944 4.574044 5.258451 35 H 5.195789 6.220939 5.226215 5.252210 6.159086 36 C 4.837041 5.822261 4.437491 5.317464 6.049953 37 H 5.921027 6.912954 5.499085 6.331139 7.042850 38 H 4.569228 5.531375 3.953117 5.075042 5.644881 39 C 4.741170 5.566238 4.443487 5.570879 6.394036 40 H 5.272095 5.996854 4.815351 6.259745 6.991454 41 H 5.453250 6.257713 5.318035 6.215449 7.127802 42 C 8.818447 8.908792 8.271233 10.265591 10.742791 43 H 9.400407 9.398507 8.821761 10.869494 11.267180 44 H 8.936752 9.140468 8.302872 10.319654 10.786704 45 H 9.380549 9.480865 8.923528 10.826431 11.381966 46 H 5.693063 5.398823 5.385946 7.221298 7.596773 26 27 28 29 30 26 H 0.000000 27 C 2.150098 0.000000 28 H 3.068043 1.097614 0.000000 29 H 2.443123 1.095814 1.761537 0.000000 30 C 2.822458 1.529786 2.150159 2.137540 0.000000 31 H 3.696517 2.167188 2.587325 2.358536 1.091180 32 H 2.544096 2.176368 3.060783 2.599927 1.094977 33 C 5.095023 3.508583 3.306858 4.235702 2.505287 34 H 5.198406 3.297533 2.918845 3.833673 2.575721 35 H 5.634196 4.205152 4.191174 4.809703 2.925058 36 C 6.020059 4.522746 4.086542 5.385677 3.786490 37 H 7.024530 5.412916 4.927310 6.181866 4.619113 38 H 5.927250 4.355223 3.703019 5.241541 3.994802 39 C 6.157154 5.130803 4.895739 6.109551 4.293588 40 H 6.918477 5.936943 5.589664 6.951663 5.261525 41 H 6.661228 5.722814 5.625046 6.638009 4.647894 42 C 10.870920 10.587702 10.247864 11.681005 10.257692 43 H 11.487062 11.282489 10.922144 12.372371 11.059456 44 H 11.000121 10.502688 10.070633 11.583915 10.169557 45 H 11.362398 11.123863 10.851447 12.217201 10.663972 46 H 7.657251 8.028671 7.944112 9.077852 7.995366 31 32 33 34 35 31 H 0.000000 32 H 1.752433 0.000000 33 C 2.462677 3.271173 0.000000 34 H 2.232806 3.529908 1.092665 0.000000 35 H 2.656663 3.437556 1.096046 1.771708 0.000000 36 C 3.929881 4.537926 1.520858 2.157422 2.172808 37 H 4.554227 5.378417 2.146298 2.547822 2.439077 38 H 4.236960 4.867128 2.154589 2.422145 3.067245 39 C 4.686689 4.763012 2.485051 3.433055 2.835604 40 H 5.695059 5.759422 3.445650 4.280370 3.855894 41 H 4.924467 4.958823 2.806881 3.832823 2.720025 42 C 10.956447 10.546754 8.954227 9.752154 9.377881 43 H 11.798531 11.352465 9.857067 10.619370 10.338409 44 H 10.791984 10.557900 8.663093 9.398663 9.100889 45 H 11.337178 10.882080 9.313440 10.176935 9.621031 46 H 8.954603 8.069795 7.718908 8.496130 8.310255 36 37 38 39 40 36 C 0.000000 37 H 1.092355 0.000000 38 H 1.095254 1.770608 0.000000 39 C 1.520497 2.159694 2.151164 0.000000 40 H 2.173727 2.572244 2.450649 1.091622 0.000000 41 H 2.169740 2.466182 3.065765 1.095819 1.771495 42 C 7.688981 7.963376 7.561225 6.550787 5.579266 43 H 8.595012 8.902400 8.379376 7.503277 6.532146 44 H 7.300397 7.458416 7.134892 6.298477 5.254307 45 H 8.084610 8.305870 8.094704 6.847589 5.921125 46 H 6.972642 7.760002 6.736865 5.846542 5.362310 41 42 43 44 45 41 H 0.000000 42 C 6.862472 0.000000 43 H 7.879494 1.094972 0.000000 44 H 6.642962 1.094769 1.775784 0.000000 45 H 6.990554 1.096603 1.777782 1.777814 0.000000 46 H 6.397045 4.157166 4.390545 4.814135 4.711416 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843201 -1.285087 0.984146 2 8 0 3.349099 1.398725 -0.033697 3 8 0 3.094258 -1.838672 0.865567 4 8 0 1.237078 -1.571707 2.026291 5 6 0 3.837286 -1.698790 -0.352166 6 1 0 4.381816 -2.642749 -0.434785 7 6 0 4.838058 -0.539510 -0.349299 8 1 0 5.244295 -0.415089 0.663278 9 1 0 5.676086 -0.842900 -0.990702 10 6 0 4.337133 0.811852 -0.872150 11 1 0 3.903091 0.649435 -1.872854 12 8 0 1.441466 -0.541294 0.035433 13 1 0 -0.061306 0.258217 0.364983 14 1 0 2.580899 0.789266 -0.021309 15 7 0 -0.947197 0.790965 0.443907 16 7 0 -3.259327 0.737832 0.400829 17 6 0 -2.082115 0.123202 0.369248 18 6 0 -1.999329 -1.368605 0.205976 19 1 0 -2.540807 -1.852695 1.027302 20 1 0 -0.950139 -1.650687 0.313655 21 6 0 -2.541869 -1.853713 -1.152020 22 1 0 -2.111108 -2.842327 -1.340748 23 1 0 -2.169967 -1.192914 -1.945439 24 6 0 -4.066951 -1.962201 -1.221387 25 1 0 -4.347280 -2.362624 -2.202188 26 1 0 -4.400782 -2.698135 -0.476680 27 6 0 -4.820427 -0.651444 -0.984495 28 1 0 -4.592540 0.074957 -1.775170 29 1 0 -5.896998 -0.849412 -1.035613 30 6 0 -4.525484 -0.009276 0.372292 31 1 0 -5.303208 0.711483 0.629833 32 1 0 -4.520603 -0.761125 1.168329 33 6 0 -3.355380 2.205196 0.430920 34 1 0 -4.218159 2.488400 -0.176799 35 1 0 -3.546801 2.522472 1.462429 36 6 0 -2.092079 2.850045 -0.117942 37 1 0 -2.128846 3.927105 0.060464 38 1 0 -2.031359 2.686662 -1.199238 39 6 0 -0.873869 2.241490 0.558473 40 1 0 0.053620 2.565938 0.082936 41 1 0 -0.831172 2.521665 1.617008 42 6 0 5.476393 1.813281 -0.991887 43 1 0 6.242163 1.451353 -1.685838 44 1 0 5.101160 2.772910 -1.361794 45 1 0 5.944643 1.977566 -0.013985 46 1 0 3.146354 -1.623400 -1.197225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5642044 0.1506421 0.1318382 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.6204637252 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.5835496809 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373498259 A.U. after 11 cycles Convg = 0.5718D-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 6 -0.000493106 -0.000188539 -0.000310998 2 8 -0.000007347 0.000015403 -0.000071456 3 8 0.000197340 0.000246395 -0.000158146 4 8 0.000081790 -0.000063157 0.000121279 5 6 -0.000088595 -0.000126740 0.000305469 6 1 0.000024106 0.000013614 -0.000022869 7 6 0.000046027 -0.000014474 -0.000117825 8 1 -0.000019961 0.000022477 0.000013003 9 1 0.000009213 -0.000003664 0.000014922 10 6 0.000011538 -0.000023394 0.000080627 11 1 0.000025620 -0.000007228 -0.000022951 12 8 0.000472538 0.000368442 -0.000023376 13 1 -0.000057304 -0.000598764 0.000564635 14 1 -0.000110049 0.000030678 0.000093564 15 7 -0.000092661 0.000209682 -0.000339257 16 7 0.000098331 0.000058333 0.000077554 17 6 -0.000174247 -0.000012053 -0.000097035 18 6 0.000027618 -0.000072184 0.000120736 19 1 -0.000020919 0.000007313 -0.000005359 20 1 0.000011802 0.000049231 -0.000098742 21 6 0.000014104 0.000029782 -0.000033267 22 1 -0.000008799 -0.000002611 0.000001114 23 1 0.000004414 -0.000002391 0.000004134 24 6 -0.000007983 -0.000000146 0.000003897 25 1 0.000031525 0.000007576 -0.000003916 26 1 -0.000001144 -0.000004934 0.000002602 27 6 -0.000018056 -0.000040024 -0.000019149 28 1 0.000003804 0.000018484 -0.000009002 29 1 0.000009451 0.000005583 -0.000028088 30 6 -0.000058294 0.000039387 -0.000024013 31 1 0.000007442 0.000000701 0.000023769 32 1 0.000015105 -0.000007519 -0.000016265 33 6 -0.000013283 -0.000068070 -0.000046871 34 1 0.000007403 -0.000001537 0.000008444 35 1 0.000008581 0.000018093 0.000009704 36 6 -0.000004034 0.000037380 -0.000026178 37 1 0.000017566 0.000005715 0.000000676 38 1 0.000005461 0.000001035 0.000005209 39 6 0.000036693 -0.000019411 0.000054280 40 1 -0.000014301 0.000010657 -0.000014173 41 1 0.000006125 0.000006704 -0.000005702 42 6 0.000010419 -0.000026781 -0.000007280 43 1 0.000008548 -0.000005662 0.000001793 44 1 0.000006618 0.000011094 0.000021730 45 1 -0.000009262 0.000024462 0.000003180 46 1 0.000000166 0.000051062 -0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598764 RMS 0.000121362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000494591 RMS 0.000053088 Search for a local minimum. Step number 27 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.38D-05 DEPred=-8.52D-06 R= 1.61D+00 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.4669D+00 1.3380D-01 Trust test= 1.61D+00 RLast= 4.46D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00012 0.00385 0.00493 0.00550 0.00562 Eigenvalues --- 0.00586 0.00649 0.00761 0.00853 0.00946 Eigenvalues --- 0.01104 0.01220 0.01406 0.01617 0.01796 Eigenvalues --- 0.01856 0.02247 0.02671 0.02937 0.03043 Eigenvalues --- 0.03490 0.03668 0.03716 0.03871 0.04490 Eigenvalues --- 0.04564 0.04670 0.04726 0.04736 0.04771 Eigenvalues --- 0.04951 0.05002 0.05203 0.05245 0.05437 Eigenvalues --- 0.05558 0.05676 0.05727 0.05741 0.05899 Eigenvalues --- 0.06106 0.06143 0.06243 0.06571 0.07223 Eigenvalues --- 0.07362 0.07749 0.07869 0.08150 0.08517 Eigenvalues --- 0.08610 0.08730 0.09074 0.09101 0.09198 Eigenvalues --- 0.09319 0.09456 0.09643 0.09841 0.10723 Eigenvalues --- 0.11858 0.12070 0.12432 0.12633 0.12718 Eigenvalues --- 0.13738 0.14246 0.14478 0.15990 0.16066 Eigenvalues --- 0.16125 0.16475 0.17064 0.17762 0.19274 Eigenvalues --- 0.19684 0.20411 0.20451 0.21997 0.22550 Eigenvalues --- 0.23453 0.24227 0.25504 0.26101 0.27427 Eigenvalues --- 0.27613 0.28803 0.28949 0.29085 0.29198 Eigenvalues --- 0.29662 0.29837 0.30366 0.31405 0.31685 Eigenvalues --- 0.33352 0.33750 0.33808 0.33908 0.33928 Eigenvalues --- 0.33937 0.33970 0.34024 0.34094 0.34132 Eigenvalues --- 0.34136 0.34148 0.34156 0.34202 0.34223 Eigenvalues --- 0.34242 0.34254 0.34274 0.34463 0.34505 Eigenvalues --- 0.34539 0.34592 0.34637 0.34669 0.34852 Eigenvalues --- 0.35207 0.36791 0.40071 0.41383 0.45592 Eigenvalues --- 0.49055 0.51223 0.54306 0.57766 0.62094 Eigenvalues --- 0.72510 0.879481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.33208117D-06. DIIS coeffs: 1.05364 0.29133 -0.62930 -0.86004 1.14438 Iteration 1 RMS(Cart)= 0.01026058 RMS(Int)= 0.00004582 Iteration 2 RMS(Cart)= 0.00027503 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59496 -0.00020 -0.00113 -0.00016 -0.00129 2.59367 R2 2.34174 -0.00007 -0.00029 0.00024 -0.00005 2.34169 R3 2.40127 0.00031 0.00122 -0.00010 0.00111 2.40238 R4 2.68822 -0.00004 0.00024 -0.00002 0.00021 2.68843 R5 1.85321 -0.00004 0.00021 -0.00007 0.00014 1.85335 R6 2.70867 0.00016 0.00068 0.00031 0.00098 2.70965 R7 2.06525 -0.00002 0.00000 -0.00004 -0.00004 2.06521 R8 2.89411 -0.00007 -0.00017 -0.00008 -0.00025 2.89386 R9 2.06767 -0.00003 0.00004 -0.00007 -0.00003 2.06764 R10 2.07511 0.00001 0.00013 0.00006 0.00019 2.07529 R11 2.07503 0.00000 0.00021 -0.00005 0.00015 2.07518 R12 2.89719 -0.00003 0.00016 0.00009 0.00025 2.89744 R13 2.08400 -0.00001 0.00010 0.00003 0.00013 2.08413 R14 2.87531 -0.00001 0.00003 -0.00003 0.00000 2.87531 R15 3.27645 -0.00032 -0.00161 -0.00324 -0.00485 3.27160 R16 3.31210 0.00009 0.00164 0.00047 0.00211 3.31421 R17 1.95917 0.00005 0.00062 -0.00008 0.00055 1.95972 R18 2.49238 -0.00004 -0.00038 0.00007 -0.00031 2.49206 R19 2.75312 0.00005 0.00030 -0.00014 0.00016 2.75328 R20 2.51028 0.00010 0.00041 -0.00012 0.00030 2.51058 R21 2.77869 -0.00005 -0.00025 0.00003 -0.00022 2.77847 R22 2.77943 -0.00006 -0.00038 0.00010 -0.00028 2.77916 R23 2.84025 0.00000 -0.00024 0.00001 -0.00023 2.84002 R24 2.07192 -0.00001 0.00009 0.00000 0.00009 2.07200 R25 2.06315 -0.00001 -0.00002 0.00004 0.00002 2.06317 R26 2.91155 0.00000 -0.00008 -0.00004 -0.00012 2.91143 R27 2.06882 0.00000 0.00005 0.00000 0.00005 2.06888 R28 2.07395 0.00000 0.00006 -0.00001 0.00005 2.07400 R29 2.89224 0.00002 -0.00003 0.00006 0.00004 2.89228 R30 2.07086 0.00001 0.00005 -0.00001 0.00004 2.07091 R31 2.07666 -0.00001 0.00001 0.00000 0.00001 2.07667 R32 2.89192 -0.00002 0.00004 -0.00003 0.00001 2.89192 R33 2.07419 0.00001 0.00005 0.00000 0.00006 2.07425 R34 2.07079 0.00001 0.00004 0.00003 0.00007 2.07086 R35 2.89088 -0.00003 0.00015 0.00001 0.00016 2.89104 R36 2.06203 0.00000 0.00009 -0.00002 0.00006 2.06210 R37 2.06921 0.00001 0.00012 -0.00001 0.00011 2.06932 R38 2.06484 0.00001 0.00008 0.00000 0.00008 2.06492 R39 2.07123 0.00000 0.00003 0.00001 0.00004 2.07127 R40 2.87401 -0.00003 0.00010 0.00001 0.00011 2.87411 R41 2.06425 0.00001 0.00006 0.00002 0.00008 2.06433 R42 2.06973 0.00001 0.00008 0.00000 0.00008 2.06981 R43 2.87332 0.00001 -0.00015 0.00011 -0.00004 2.87328 R44 2.06287 0.00001 0.00012 0.00001 0.00014 2.06300 R45 2.07080 0.00001 0.00006 0.00001 0.00006 2.07086 R46 2.06920 0.00000 0.00014 0.00002 0.00016 2.06936 R47 2.06881 0.00002 0.00030 0.00008 0.00038 2.06919 R48 2.07228 0.00002 0.00032 0.00004 0.00036 2.07264 A1 2.00976 0.00002 0.00066 -0.00005 0.00061 2.01036 A2 2.04827 0.00016 0.00013 -0.00005 0.00008 2.04835 A3 2.22513 -0.00018 -0.00078 0.00010 -0.00069 2.22445 A4 1.87039 -0.00014 -0.00118 0.00018 -0.00100 1.86938 A5 2.10168 0.00008 0.00006 -0.00036 -0.00029 2.10138 A6 1.81133 -0.00002 -0.00049 0.00008 -0.00041 1.81092 A7 1.99437 -0.00002 0.00015 -0.00034 -0.00018 1.99419 A8 1.91296 0.00000 -0.00015 -0.00020 -0.00035 1.91261 A9 1.90537 0.00001 -0.00013 0.00046 0.00032 1.90569 A10 1.89205 0.00002 0.00065 0.00006 0.00070 1.89275 A11 1.94113 0.00002 -0.00002 -0.00001 -0.00004 1.94110 A12 1.90629 0.00004 0.00039 0.00024 0.00063 1.90692 A13 1.86343 0.00000 -0.00063 0.00017 -0.00046 1.86297 A14 2.04100 -0.00005 0.00033 -0.00044 -0.00010 2.04090 A15 1.86252 -0.00001 -0.00015 0.00015 0.00000 1.86252 A16 1.91291 0.00000 0.00004 -0.00014 -0.00011 1.91280 A17 1.86888 0.00001 -0.00005 0.00007 0.00002 1.86890 A18 1.97096 -0.00004 -0.00017 -0.00019 -0.00035 1.97061 A19 1.89888 0.00000 0.00018 -0.00009 0.00008 1.89897 A20 1.87015 0.00002 0.00063 -0.00021 0.00042 1.87057 A21 1.88414 0.00000 -0.00026 0.00012 -0.00014 1.88400 A22 1.94156 0.00001 -0.00032 0.00026 -0.00006 1.94151 A23 1.89675 0.00001 -0.00005 0.00012 0.00006 1.89682 A24 1.98453 0.00003 -0.00426 0.00155 -0.00271 1.98182 A25 3.01536 0.00049 0.00514 -0.00213 0.00301 3.01836 A26 2.06100 0.00006 0.00090 -0.00003 0.00088 2.06188 A27 2.06530 -0.00003 -0.00089 0.00001 -0.00088 2.06443 A28 2.15538 -0.00003 -0.00004 -0.00003 -0.00006 2.15531 A29 2.12650 0.00001 -0.00005 0.00001 -0.00004 2.12646 A30 2.11761 0.00003 0.00014 -0.00007 0.00008 2.11768 A31 2.03875 -0.00004 -0.00005 0.00005 0.00000 2.03875 A32 2.12583 -0.00002 0.00008 0.00007 0.00015 2.12598 A33 2.05024 0.00005 0.00064 -0.00034 0.00030 2.05054 A34 2.10673 -0.00003 -0.00074 0.00027 -0.00047 2.10626 A35 1.90674 0.00000 -0.00039 -0.00001 -0.00040 1.90634 A36 1.87409 -0.00005 0.00041 -0.00017 0.00024 1.87433 A37 1.97020 0.00000 -0.00027 0.00006 -0.00021 1.96999 A38 1.86152 -0.00003 -0.00145 0.00003 -0.00141 1.86011 A39 1.92553 0.00000 -0.00005 -0.00006 -0.00011 1.92542 A40 1.92195 0.00007 0.00167 0.00014 0.00181 1.92376 A41 1.87310 0.00000 0.00009 0.00016 0.00024 1.87334 A42 1.90530 0.00000 0.00032 0.00001 0.00033 1.90563 A43 1.99671 0.00000 -0.00052 -0.00022 -0.00074 1.99597 A44 1.86059 0.00000 -0.00008 0.00003 -0.00006 1.86053 A45 1.89679 0.00000 0.00022 -0.00001 0.00021 1.89700 A46 1.92578 0.00000 0.00000 0.00004 0.00005 1.92583 A47 1.89797 0.00003 0.00039 0.00003 0.00042 1.89839 A48 1.89596 0.00000 -0.00004 -0.00005 -0.00009 1.89586 A49 2.00742 0.00000 0.00005 0.00013 0.00018 2.00760 A50 1.85887 0.00000 -0.00025 0.00005 -0.00020 1.85868 A51 1.90240 -0.00002 -0.00031 -0.00013 -0.00044 1.90196 A52 1.89561 0.00000 0.00014 -0.00004 0.00010 1.89570 A53 1.93169 0.00000 0.00006 0.00003 0.00009 1.93177 A54 1.89838 0.00000 0.00012 -0.00023 -0.00011 1.89827 A55 1.98440 0.00002 0.00050 0.00033 0.00082 1.98522 A56 1.86495 0.00001 0.00014 -0.00006 0.00008 1.86503 A57 1.89764 -0.00002 -0.00009 -0.00015 -0.00024 1.89740 A58 1.88244 -0.00002 -0.00077 0.00006 -0.00071 1.88174 A59 1.97851 0.00001 0.00028 -0.00014 0.00014 1.97865 A60 1.84786 0.00000 0.00010 0.00001 0.00011 1.84797 A61 1.90808 0.00001 0.00038 0.00005 0.00043 1.90851 A62 1.92750 -0.00002 -0.00039 -0.00021 -0.00060 1.92690 A63 1.93628 -0.00001 -0.00019 0.00013 -0.00006 1.93622 A64 1.85994 0.00001 -0.00019 0.00017 -0.00002 1.85993 A65 1.87420 0.00000 0.00008 -0.00006 0.00002 1.87421 A66 1.89595 0.00001 0.00037 -0.00009 0.00028 1.89623 A67 1.94054 0.00001 0.00005 0.00017 0.00022 1.94076 A68 1.88652 0.00000 -0.00025 0.00005 -0.00020 1.88631 A69 1.92333 0.00000 -0.00019 -0.00008 -0.00027 1.92306 A70 1.94118 -0.00001 -0.00005 0.00001 -0.00005 1.94113 A71 1.90834 -0.00001 0.00001 -0.00011 -0.00010 1.90824 A72 1.91675 0.00001 -0.00013 0.00007 -0.00006 1.91669 A73 1.91268 -0.00001 0.00034 -0.00007 0.00027 1.91295 A74 1.88619 0.00000 -0.00010 -0.00001 -0.00010 1.88609 A75 1.92724 0.00002 -0.00026 0.00027 0.00001 1.92724 A76 1.91248 -0.00001 0.00013 -0.00015 -0.00002 1.91246 A77 1.89988 0.00004 0.00030 -0.00003 0.00028 1.90016 A78 1.88013 -0.00001 -0.00033 0.00007 -0.00026 1.87987 A79 1.90973 -0.00001 0.00000 -0.00009 -0.00009 1.90964 A80 1.94763 -0.00001 -0.00012 0.00019 0.00007 1.94770 A81 1.93758 -0.00001 0.00040 -0.00018 0.00021 1.93780 A82 1.88778 0.00000 -0.00027 0.00004 -0.00022 1.88756 A83 1.93474 -0.00002 -0.00058 0.00016 -0.00042 1.93432 A84 1.92503 0.00000 -0.00004 0.00002 -0.00001 1.92502 A85 1.92639 0.00002 0.00071 -0.00017 0.00053 1.92692 A86 1.89157 0.00000 0.00011 -0.00009 0.00002 1.89159 A87 1.89237 0.00000 0.00004 0.00006 0.00010 1.89247 A88 1.89267 -0.00001 -0.00024 0.00002 -0.00022 1.89245 D1 3.02631 -0.00012 -0.00341 -0.00254 -0.00594 3.02036 D2 -0.12239 0.00000 -0.00285 -0.00318 -0.00603 -0.12841 D3 -3.01993 -0.00003 -0.00145 -0.00063 -0.00208 -3.02200 D4 0.11357 0.00011 -0.00080 -0.00137 -0.00216 0.11140 D5 -1.08467 -0.00001 -0.00282 0.00003 -0.00280 -1.08747 D6 1.00686 -0.00003 -0.00313 0.00000 -0.00314 1.00372 D7 3.05459 -0.00001 -0.00276 -0.00003 -0.00279 3.05179 D8 -2.53488 0.00004 -0.00115 0.00314 0.00199 -2.53289 D9 1.67519 0.00005 -0.00076 0.00272 0.00196 1.67716 D10 -0.51683 0.00005 -0.00073 0.00316 0.00244 -0.51440 D11 0.58871 -0.00002 0.00148 -0.00044 0.00104 0.58975 D12 2.59643 0.00000 0.00117 -0.00005 0.00111 2.59754 D13 -1.59560 -0.00002 0.00084 -0.00011 0.00072 -1.59488 D14 -1.43034 0.00001 0.00209 -0.00064 0.00145 -1.42889 D15 0.57738 0.00003 0.00177 -0.00025 0.00152 0.57890 D16 2.66854 0.00001 0.00144 -0.00031 0.00113 2.66967 D17 2.76585 -0.00002 0.00139 -0.00099 0.00039 2.76625 D18 -1.50961 -0.00001 0.00107 -0.00060 0.00047 -1.50915 D19 0.58154 -0.00002 0.00074 -0.00067 0.00007 0.58162 D20 1.17444 0.00000 0.00401 -0.00034 0.00368 1.17811 D21 -0.92555 0.00003 0.00407 -0.00018 0.00388 -0.92167 D22 -3.00512 0.00001 0.00448 -0.00055 0.00393 -3.00119 D23 -1.00655 -0.00002 0.00318 -0.00020 0.00298 -1.00356 D24 -3.10654 0.00001 0.00324 -0.00005 0.00319 -3.10334 D25 1.09708 -0.00001 0.00365 -0.00042 0.00324 1.10031 D26 -3.02050 -0.00002 0.00337 -0.00034 0.00303 -3.01747 D27 1.16270 0.00001 0.00343 -0.00019 0.00323 1.16594 D28 -0.91687 -0.00001 0.00384 -0.00056 0.00328 -0.91359 D29 -3.07022 -0.00002 0.00295 -0.00212 0.00083 -3.06940 D30 -0.97512 -0.00002 0.00268 -0.00211 0.00057 -0.97455 D31 1.11598 -0.00002 0.00281 -0.00218 0.00063 1.11661 D32 1.05092 0.00001 0.00293 -0.00191 0.00102 1.05194 D33 -3.13717 0.00000 0.00266 -0.00190 0.00076 -3.13641 D34 -1.04607 0.00001 0.00279 -0.00197 0.00082 -1.04525 D35 -1.02110 0.00000 0.00347 -0.00229 0.00118 -1.01992 D36 1.07400 -0.00001 0.00320 -0.00228 0.00093 1.07493 D37 -3.11808 0.00000 0.00334 -0.00235 0.00099 -3.11710 D38 3.12703 0.00000 0.01416 -0.03468 -0.02052 3.10651 D39 1.88698 0.00004 -0.00309 0.04074 0.03765 1.92463 D40 -1.19778 0.00005 -0.00293 0.04168 0.03875 -1.15903 D41 -3.08786 0.00002 0.00088 0.00183 0.00271 -3.08515 D42 0.02366 0.00001 -0.00003 0.00200 0.00197 0.02563 D43 -0.00626 0.00001 0.00069 0.00083 0.00152 -0.00473 D44 3.10526 0.00000 -0.00022 0.00100 0.00079 3.10605 D45 2.57550 -0.00001 0.00027 -0.00174 -0.00147 2.57403 D46 0.46094 -0.00002 0.00043 -0.00200 -0.00156 0.45938 D47 -1.58746 -0.00001 0.00094 -0.00203 -0.00109 -1.58855 D48 -0.50596 -0.00001 0.00041 -0.00074 -0.00034 -0.50630 D49 -2.62053 -0.00002 0.00057 -0.00100 -0.00043 -2.62095 D50 1.61427 0.00000 0.00108 -0.00104 0.00004 1.61431 D51 -3.09776 0.00001 0.00096 -0.00069 0.00027 -3.09749 D52 0.07487 0.00002 0.00187 -0.00085 0.00102 0.07588 D53 0.07198 0.00000 -0.00117 -0.00028 -0.00145 0.07053 D54 -3.03858 0.00000 -0.00026 -0.00044 -0.00070 -3.03928 D55 -1.23956 -0.00001 -0.00119 0.00091 -0.00028 -1.23984 D56 2.92799 0.00001 -0.00094 0.00125 0.00031 2.92830 D57 0.93049 0.00000 -0.00095 0.00102 0.00007 0.93056 D58 1.87510 0.00001 0.00084 0.00052 0.00136 1.87645 D59 -0.24054 0.00002 0.00109 0.00086 0.00195 -0.23859 D60 -2.23804 0.00001 0.00108 0.00063 0.00171 -2.23632 D61 2.49598 0.00000 0.00027 -0.00026 0.00001 2.49600 D62 -1.75088 0.00000 0.00021 -0.00028 -0.00007 -1.75095 D63 0.39075 0.00000 0.00042 -0.00022 0.00020 0.39095 D64 -0.61882 -0.00001 -0.00175 0.00013 -0.00162 -0.62044 D65 1.41750 -0.00001 -0.00182 0.00011 -0.00170 1.41580 D66 -2.72405 -0.00001 -0.00160 0.00017 -0.00143 -2.72549 D67 2.14366 -0.00001 0.00156 0.00052 0.00208 2.14574 D68 0.13124 0.00006 0.00324 0.00057 0.00381 0.13505 D69 -1.99030 0.00000 0.00103 0.00048 0.00150 -1.98879 D70 -1.02766 -0.00001 0.00068 0.00068 0.00136 -1.02630 D71 -3.04008 0.00005 0.00235 0.00074 0.00310 -3.03699 D72 1.12157 -0.00001 0.00014 0.00064 0.00079 1.12236 D73 2.77455 -0.00001 -0.00212 0.00042 -0.00170 2.77285 D74 0.76448 -0.00001 -0.00223 0.00029 -0.00193 0.76254 D75 -1.40282 -0.00001 -0.00210 0.00038 -0.00172 -1.40454 D76 -1.36988 -0.00001 -0.00285 0.00040 -0.00244 -1.37232 D77 2.90324 -0.00001 -0.00296 0.00028 -0.00268 2.90056 D78 0.73594 -0.00001 -0.00283 0.00037 -0.00246 0.73347 D79 0.68030 0.00000 -0.00363 0.00049 -0.00314 0.67716 D80 -1.32977 0.00000 -0.00374 0.00037 -0.00337 -1.33314 D81 2.78611 -0.00001 -0.00362 0.00046 -0.00316 2.78296 D82 -3.09020 -0.00001 0.00017 -0.00044 -0.00027 -3.09047 D83 -1.07378 0.00000 0.00006 -0.00038 -0.00032 -1.07410 D84 1.05440 0.00000 0.00025 -0.00038 -0.00014 1.05426 D85 -0.99758 -0.00001 0.00010 -0.00038 -0.00028 -0.99786 D86 1.01885 0.00000 -0.00001 -0.00033 -0.00033 1.01851 D87 -3.13616 0.00000 0.00018 -0.00033 -0.00015 -3.13631 D88 1.03664 -0.00001 0.00013 -0.00033 -0.00019 1.03645 D89 3.05307 0.00000 0.00002 -0.00027 -0.00025 3.05281 D90 -1.10194 0.00000 0.00021 -0.00027 -0.00007 -1.10201 D91 1.11856 0.00000 0.00201 -0.00014 0.00186 1.12043 D92 -3.12083 0.00002 0.00229 -0.00034 0.00195 -3.11888 D93 -1.02317 0.00001 0.00172 -0.00021 0.00151 -1.02166 D94 -1.01764 -0.00002 0.00170 -0.00018 0.00153 -1.01611 D95 1.02616 0.00000 0.00198 -0.00037 0.00161 1.02777 D96 3.12382 -0.00001 0.00142 -0.00025 0.00117 3.12499 D97 -3.03626 0.00000 0.00209 -0.00015 0.00194 -3.03431 D98 -0.99246 0.00001 0.00237 -0.00034 0.00203 -0.99044 D99 1.10520 0.00000 0.00181 -0.00021 0.00159 1.10679 D100 1.39728 0.00000 -0.00146 -0.00009 -0.00155 1.39573 D101 -2.81568 0.00000 -0.00142 -0.00031 -0.00174 -2.81742 D102 -0.75739 -0.00001 -0.00202 -0.00015 -0.00217 -0.75956 D103 -0.76306 0.00000 -0.00181 -0.00024 -0.00206 -0.76511 D104 1.30717 -0.00001 -0.00177 -0.00047 -0.00224 1.30493 D105 -2.91772 -0.00002 -0.00237 -0.00031 -0.00268 -2.92040 D106 -2.77928 0.00001 -0.00153 -0.00012 -0.00165 -2.78093 D107 -0.70904 0.00000 -0.00149 -0.00035 -0.00184 -0.71089 D108 1.34925 0.00000 -0.00209 -0.00019 -0.00228 1.34697 D109 -2.98876 0.00000 0.00073 0.00008 0.00081 -2.98795 D110 1.22758 0.00001 0.00092 0.00011 0.00103 1.22862 D111 -0.87413 0.00002 0.00063 0.00030 0.00093 -0.87320 D112 1.21840 0.00000 0.00073 0.00010 0.00082 1.21923 D113 -0.84844 0.00000 0.00092 0.00013 0.00105 -0.84739 D114 -2.95015 0.00001 0.00063 0.00031 0.00094 -2.94921 D115 -0.87342 0.00001 0.00121 0.00008 0.00129 -0.87214 D116 -2.94026 0.00001 0.00140 0.00011 0.00151 -2.93875 D117 1.24121 0.00002 0.00110 0.00030 0.00140 1.24261 D118 0.91463 0.00000 -0.00097 0.00012 -0.00085 0.91378 D119 2.98735 0.00001 -0.00125 0.00030 -0.00096 2.98639 D120 -1.18852 0.00000 -0.00141 0.00036 -0.00105 -1.18957 D121 3.01781 0.00000 -0.00090 0.00010 -0.00079 3.01702 D122 -1.19265 0.00000 -0.00119 0.00028 -0.00090 -1.19356 D123 0.91466 -0.00001 -0.00134 0.00034 -0.00099 0.91367 D124 -1.18967 0.00000 -0.00110 0.00016 -0.00093 -1.19060 D125 0.88305 0.00001 -0.00138 0.00034 -0.00104 0.88201 D126 2.99036 0.00000 -0.00153 0.00040 -0.00113 2.98923 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.039028 0.001800 NO RMS Displacement 0.010482 0.001200 NO Predicted change in Energy=-5.983518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825476 -1.135996 -1.293296 2 8 0 -3.423894 1.066329 0.473260 3 8 0 -3.043116 -1.769174 -1.308168 4 8 0 -1.243008 -1.087395 -2.385954 5 6 0 -3.745055 -2.020923 -0.083453 6 1 0 -4.239274 -2.979624 -0.259488 7 6 0 -4.800215 -0.967219 0.265011 8 1 0 -5.251644 -0.586632 -0.660950 9 1 0 -5.596631 -1.486716 0.814334 10 6 0 -4.345438 0.209286 1.136729 11 1 0 -3.861934 -0.202755 2.038271 12 8 0 -1.426193 -0.663391 -0.182717 13 1 0 0.023914 0.273617 -0.311002 14 1 0 -2.626996 0.531675 0.270858 15 7 0 0.880654 0.855930 -0.262439 16 7 0 3.192333 0.924794 -0.311930 17 6 0 2.046724 0.261225 -0.422715 18 6 0 2.039847 -1.216189 -0.698099 19 1 0 2.564604 -1.410126 -1.641093 20 1 0 1.001043 -1.514499 -0.852656 21 6 0 2.666714 -2.040820 0.442368 22 1 0 2.289666 -3.064497 0.350093 23 1 0 2.304097 -1.658702 1.405193 24 6 0 4.196703 -2.078433 0.427045 25 1 0 4.541620 -2.727724 1.239694 26 1 0 4.526848 -2.548802 -0.509649 27 6 0 4.879153 -0.714765 0.555929 28 1 0 4.658942 -0.261670 1.531139 29 1 0 5.964621 -0.858070 0.509914 30 6 0 4.490639 0.274950 -0.544083 31 1 0 5.222079 1.082437 -0.604985 32 1 0 4.481982 -0.213059 -1.524326 33 6 0 3.220617 2.341331 0.082379 34 1 0 4.097394 2.485763 0.718316 35 1 0 3.348929 2.953200 -0.817908 36 6 0 1.956908 2.727961 0.835202 37 1 0 1.936533 3.811137 0.975369 38 1 0 1.955231 2.257405 1.824267 39 6 0 0.736473 2.271307 0.051720 40 1 0 -0.180928 2.391049 0.631232 41 1 0 0.629919 2.841749 -0.877869 42 6 0 -5.527078 1.066340 1.566016 43 1 0 -6.243113 0.478124 2.149491 44 1 0 -5.184640 1.903889 2.182623 45 1 0 -6.044844 1.471159 0.687949 46 1 0 -3.026430 -2.146449 0.732011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.244364 0.000000 3 O 1.372509 3.370245 0.000000 4 O 1.239167 4.191646 2.206091 0.000000 5 C 2.435487 3.153442 1.433884 3.526078 0.000000 6 H 3.208449 4.191837 1.998928 4.132796 1.092863 7 C 3.362421 2.464335 2.491068 4.437993 1.531366 8 H 3.527080 2.712819 2.587449 4.392672 2.158820 9 H 4.334364 3.369741 3.332452 5.418056 2.125966 10 C 3.750335 1.422658 3.404096 4.869882 2.612113 11 H 4.014653 2.061968 3.784546 5.216813 2.796625 12 O 1.271286 2.722691 2.259167 2.251131 2.688841 13 H 2.524313 3.623650 3.817592 2.786193 4.418350 14 H 2.422837 0.980749 2.821415 3.405210 2.809154 15 N 3.514765 4.372031 4.835358 3.577117 5.450275 16 N 5.512563 6.664159 6.865186 5.293650 7.540345 17 C 4.207621 5.601663 5.550948 4.061456 6.234421 18 C 3.911702 6.036094 5.149222 3.693587 5.872859 19 H 4.412359 6.816555 5.629056 3.893184 6.527718 20 H 2.885591 5.291388 4.077692 2.751216 4.834623 21 C 4.900103 6.837458 5.978321 4.918776 6.433324 22 H 4.832622 7.051501 5.732910 4.886172 6.139615 23 H 4.960690 6.411254 5.997268 5.223136 6.240153 24 C 6.333593 8.244098 7.451281 6.203675 7.958356 25 H 7.034881 8.856166 8.058452 7.021249 8.421358 26 H 6.554551 8.789174 7.651785 6.240791 8.299679 27 C 6.967720 8.492333 8.206643 6.802528 8.745960 28 H 7.126679 8.259232 8.346013 7.131511 8.736649 29 H 8.000902 9.583782 9.234439 7.771008 9.797046 30 C 6.515013 8.018797 7.843452 6.174397 8.562118 31 H 7.420462 8.712963 8.771522 7.048218 9.503280 32 H 6.378810 8.254093 7.687348 5.855115 8.545679 33 C 6.280712 6.777015 7.619988 6.145956 8.220544 34 H 7.228009 7.657977 8.555583 7.136094 9.080586 35 H 6.612261 7.148324 7.962375 6.314354 8.695167 36 C 5.810946 5.643142 7.058222 5.930620 7.477179 37 H 6.616168 6.043200 7.819931 6.738219 8.210632 38 H 5.960547 5.672642 7.142055 6.256387 7.378126 39 C 4.470164 4.351818 5.697374 4.597986 6.206899 40 H 4.341474 3.506660 5.409330 4.725569 5.716578 41 H 4.692973 4.627209 5.910749 4.606555 6.589163 42 C 5.169894 2.370127 4.740373 6.213687 3.927792 43 H 5.828695 3.332226 5.219745 6.929803 4.179901 44 H 5.710245 2.593001 5.501194 6.734697 4.755172 45 H 5.340941 2.660706 4.847124 6.249216 4.251909 46 H 2.562259 3.247595 2.074836 3.744849 1.094148 6 7 8 9 10 6 H 0.000000 7 C 2.153956 0.000000 8 H 2.629158 1.098197 0.000000 9 H 2.285669 1.098139 1.762279 0.000000 10 C 3.482792 1.533258 2.164797 2.132099 0.000000 11 H 3.623960 2.146912 3.060139 2.481078 1.102874 12 O 3.644757 3.417133 3.855992 4.366294 3.320315 13 H 5.362929 5.014348 5.356679 5.996305 4.603401 14 H 3.899991 2.640000 3.001276 3.631528 1.951079 15 N 6.397277 5.989520 6.312280 6.971560 5.448656 16 N 8.395000 8.233675 8.585277 9.183122 7.708992 17 C 7.074145 6.990181 7.351313 7.937661 6.579840 18 C 6.536776 6.912020 7.318714 7.789508 6.794883 19 H 7.117929 7.620364 7.920389 8.522953 7.621513 20 H 5.473515 5.933236 6.324064 6.805066 5.959358 21 C 7.004757 7.545801 8.126030 8.290250 7.396985 22 H 6.557885 7.394068 8.002086 8.055966 7.440501 23 H 6.879804 7.228376 7.906169 7.924657 6.912147 24 C 8.511709 9.066730 9.627070 9.818834 8.871611 25 H 8.911515 9.556112 10.203174 10.222777 9.360365 26 H 8.780267 9.491871 9.974563 10.264783 9.435839 27 C 9.430812 9.687030 10.204424 10.507365 9.288933 28 H 9.474801 9.569563 10.155322 10.353324 9.025309 29 H 10.450476 10.768175 11.280479 11.582332 10.384097 30 C 9.321192 9.408379 9.781005 10.329655 8.994759 31 H 10.302277 10.266663 10.606027 11.209794 9.763879 32 H 9.236558 9.483126 9.778980 10.424489 9.229460 33 C 9.169482 8.678341 8.994705 9.640205 7.931106 34 H 10.016316 9.554895 9.937127 10.476828 8.754360 35 H 9.648371 9.107742 9.301877 10.119294 8.399581 36 C 8.495148 7.722577 8.073923 8.649849 6.793689 37 H 9.261744 8.289818 8.584160 9.210957 7.243102 38 H 8.374986 7.646276 8.136578 8.489347 6.660775 39 C 7.240662 6.417824 6.673324 7.403547 5.590616 40 H 6.790264 5.722753 6.020671 6.663364 4.728504 41 H 7.614448 6.730585 6.811287 7.769754 5.978515 42 C 4.621767 2.521172 2.787034 2.662322 1.521546 43 H 4.666323 2.778892 3.164695 2.461946 2.167748 44 H 5.541329 3.473944 3.780621 3.679423 2.160980 45 H 4.895629 2.770138 2.585188 2.994310 2.163725 46 H 1.774328 2.180594 3.053678 2.654799 2.730031 11 12 13 14 15 11 H 0.000000 12 O 3.328334 0.000000 13 H 4.565724 1.731257 0.000000 14 H 2.277764 1.753807 2.726257 0.000000 15 N 5.376451 2.763374 1.037039 3.562745 0.000000 16 N 7.520472 4.885674 3.234643 5.861636 2.313234 17 C 6.417474 3.601898 2.025931 4.732636 1.318743 18 C 6.583752 3.547484 2.536406 5.076744 2.413961 19 H 7.503056 4.314039 3.325543 5.863348 3.141876 20 H 5.807467 2.657946 2.108442 4.314137 2.445768 21 C 6.967685 4.363477 3.592851 5.888167 3.475331 22 H 6.991545 4.456098 4.088238 6.091986 4.210732 23 H 6.367144 4.174586 3.446509 5.513633 3.336251 24 C 8.429463 5.830190 4.846547 7.307525 4.481301 25 H 8.810955 6.472984 5.641133 7.934191 5.338694 26 H 9.075654 6.253028 5.318075 7.827900 4.994802 27 C 8.880659 6.348671 5.030091 7.614273 4.373192 28 H 8.536157 6.334631 5.016323 7.436571 4.329135 29 H 9.966269 7.425751 6.103001 8.706574 5.420429 30 C 8.755697 6.001664 4.472802 7.168735 3.667268 31 H 9.547660 6.886635 5.268922 7.916970 4.360804 32 H 9.072659 6.075298 4.645792 7.369863 3.962911 33 C 7.775629 5.539988 3.827414 6.124129 2.792981 34 H 8.504194 6.421763 4.748297 7.016844 3.737064 35 H 8.373432 6.023703 4.300331 6.539180 3.286255 36 C 6.625360 4.897224 3.327770 5.114131 2.422321 37 H 7.131852 5.715811 4.222193 5.663657 3.373470 38 H 6.319619 4.898271 3.496394 5.136928 2.733714 39 C 5.586834 3.653017 2.151760 3.793054 1.456975 40 H 4.717773 3.397470 2.326646 3.093604 2.069347 41 H 6.160326 4.122722 2.698866 4.154938 2.094062 42 C 2.146236 4.781976 5.913131 3.220835 6.666825 43 H 2.479108 5.472200 6.735836 4.075345 7.530485 44 H 2.491653 5.129491 6.000415 3.475538 6.623016 45 H 3.064384 5.162005 6.265926 3.569073 7.017426 46 H 2.486430 2.365787 4.031029 2.746736 5.026780 16 17 18 19 20 16 N 0.000000 17 C 1.328540 0.000000 18 C 2.461942 1.502876 0.000000 19 H 2.759089 2.132149 1.096458 0.000000 20 H 3.323295 2.105111 1.091783 1.754209 0.000000 21 C 3.104852 2.536172 1.540663 2.179223 2.174525 22 H 4.143371 3.422964 2.139475 2.603335 2.347264 23 H 3.226752 2.663383 2.165521 3.067493 2.610867 24 C 3.251801 3.289149 2.580976 2.718010 3.488252 25 H 4.191539 4.233430 3.506943 3.734112 4.287835 26 H 3.726378 3.748976 2.827816 2.535183 3.690358 27 C 2.507328 3.151659 3.144149 3.266125 4.202788 28 H 2.637336 3.303732 3.569350 3.970927 4.542277 29 H 3.397000 4.180017 4.122062 4.061000 5.188893 30 C 1.470303 2.446965 2.872907 2.784336 3.933780 31 H 2.056842 3.284888 3.926697 3.787950 4.962112 32 H 2.104236 2.714585 2.766396 2.263393 3.776483 33 C 1.470666 2.441308 3.828748 4.180208 4.546232 34 H 2.077779 3.233538 4.465891 4.805643 5.296927 35 H 2.096418 3.016396 4.371711 4.509038 5.047189 36 C 2.468521 2.770416 4.232518 4.860565 4.664869 37 H 3.400758 3.816891 5.299545 5.873835 5.707821 38 H 2.805283 3.006998 4.293640 5.082405 4.722674 39 C 2.824286 2.445870 3.797847 4.445293 3.901310 40 H 3.797151 3.257206 4.439722 5.210599 4.341922 41 H 3.249765 2.978860 4.299660 4.733282 4.372100 42 C 8.920474 7.871832 8.221589 9.049517 7.424760 43 H 9.761443 8.682436 8.921149 9.772916 8.090811 44 H 8.795175 7.859946 8.380135 9.254959 7.691616 45 H 9.307186 8.256572 8.631639 9.372770 7.805904 46 H 7.013940 5.732990 5.345817 6.118288 4.373907 21 22 23 24 25 21 C 0.000000 22 H 1.094803 0.000000 23 H 1.097514 1.757755 0.000000 24 C 1.530528 2.148263 2.171383 0.000000 25 H 2.150079 2.444607 2.485298 1.095877 0.000000 26 H 2.150461 2.451546 3.065863 1.098926 1.758531 27 C 2.581900 3.502720 2.871094 1.530339 2.152549 28 H 2.884401 3.855408 2.740958 2.175618 2.485986 29 H 3.504234 4.289423 3.852528 2.149811 2.460308 30 C 3.108469 4.098260 3.509936 2.562791 3.492923 31 H 4.169121 5.168005 4.479875 3.479594 4.287562 32 H 3.240956 4.055908 3.926213 2.714563 3.737233 33 C 4.431664 5.491932 4.311625 4.539367 5.364676 34 H 4.755307 5.848833 4.567746 4.574558 5.258291 35 H 5.195571 6.220847 5.225275 5.252234 6.158664 36 C 4.837294 5.822252 4.437143 5.318335 6.050524 37 H 5.921373 6.913032 5.499000 6.332145 7.043653 38 H 4.570623 5.532420 3.953888 5.076999 5.646472 39 C 4.740557 5.565271 4.442332 5.570844 6.393805 40 H 5.271262 5.995487 4.814027 6.259522 6.991032 41 H 5.452618 6.256708 5.316889 6.215540 7.127728 42 C 8.834889 8.924337 8.293313 10.282936 10.764762 43 H 9.415114 9.412562 8.841652 10.885429 11.287855 44 H 8.957286 9.160146 8.329324 10.341689 10.813930 45 H 9.396039 9.494755 8.945127 10.842368 11.402117 46 H 5.701485 5.408285 5.394960 7.229888 7.607299 26 27 28 29 30 26 H 0.000000 27 C 2.150178 0.000000 28 H 3.068100 1.097644 0.000000 29 H 2.442391 1.095854 1.761645 0.000000 30 C 2.824194 1.529871 2.150077 2.137117 0.000000 31 H 3.698422 2.166853 2.585879 2.357952 1.091214 32 H 2.547014 2.176446 3.060971 2.598537 1.095036 33 C 5.096091 3.509233 3.308066 4.236569 2.505064 34 H 5.199920 3.298620 2.919659 3.835517 2.576041 35 H 5.635117 4.205114 4.191604 4.809443 2.924296 36 C 6.021415 4.524364 4.089402 5.387689 3.786751 37 H 7.025940 5.414678 4.930330 6.184145 4.619179 38 H 5.929587 4.357958 3.706982 5.244895 3.995936 39 C 6.157559 5.131536 4.898002 6.110359 4.293506 40 H 6.918591 5.937691 5.592056 6.952645 5.261443 41 H 6.661808 5.723684 5.627393 6.638799 4.648121 42 C 10.883890 10.605766 10.272285 11.699482 10.268081 43 H 11.498929 11.298993 10.944609 12.389609 11.068426 44 H 11.017612 10.525370 10.100009 11.607429 10.183290 45 H 11.373434 11.141338 10.875877 12.234552 10.674513 46 H 7.665221 8.036104 7.953360 9.085606 7.999869 31 32 33 34 35 31 H 0.000000 32 H 1.752495 0.000000 33 C 2.462344 3.270696 0.000000 34 H 2.232793 3.530013 1.092709 0.000000 35 H 2.655896 3.436281 1.096068 1.771632 0.000000 36 C 3.929787 4.537947 1.520915 2.157313 2.172839 37 H 4.553915 5.377912 2.146307 2.547943 2.438599 38 H 4.237230 4.868341 2.154627 2.421599 3.067184 39 C 4.686720 4.762860 2.485320 3.433094 2.836576 40 H 5.695015 5.759387 3.445899 4.280256 3.856931 41 H 4.925199 4.958644 2.807884 3.833786 2.721954 42 C 10.966216 10.553121 8.963757 9.765440 9.382263 43 H 11.806903 11.357920 9.864415 10.630379 10.341119 44 H 10.804876 10.567238 8.674717 9.414824 9.106374 45 H 11.347525 10.887829 9.325914 10.192906 9.628449 46 H 8.958301 8.074980 7.719312 8.497437 8.309866 36 37 38 39 40 36 C 0.000000 37 H 1.092398 0.000000 38 H 1.095297 1.770610 0.000000 39 C 1.520474 2.159711 2.151160 0.000000 40 H 2.173812 2.572688 2.450381 1.091695 0.000000 41 H 2.169899 2.466059 3.065852 1.095852 1.771437 42 C 7.700982 7.974225 7.580915 6.555693 5.586590 43 H 8.604038 8.910340 8.395502 7.505383 6.535631 44 H 7.314120 7.470352 7.157593 6.303595 5.261299 45 H 8.101189 8.322288 8.118534 6.857935 5.935901 46 H 6.971670 7.757774 6.738241 5.842842 5.356858 41 42 43 44 45 41 H 0.000000 42 C 6.858080 0.000000 43 H 7.873386 1.095056 0.000000 44 H 6.637415 1.094969 1.776027 0.000000 45 H 6.991620 1.096796 1.778071 1.777992 0.000000 46 H 6.390831 4.155818 4.386877 4.813252 4.711672 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835333 -1.287592 0.971197 2 8 0 3.360266 1.398887 -0.020419 3 8 0 3.085230 -1.843223 0.858004 4 8 0 1.219344 -1.581383 2.005497 5 6 0 3.835576 -1.700466 -0.355514 6 1 0 4.376796 -2.646204 -0.439221 7 6 0 4.840472 -0.545011 -0.341660 8 1 0 5.242830 -0.427046 0.673342 9 1 0 5.680182 -0.848437 -0.980980 10 6 0 4.346903 0.810951 -0.859962 11 1 0 3.913562 0.654438 -1.861986 12 8 0 1.443144 -0.533876 0.025540 13 1 0 -0.059789 0.260870 0.352381 14 1 0 2.588638 0.793559 -0.014439 15 7 0 -0.945691 0.793656 0.434643 16 7 0 -3.258092 0.742007 0.400141 17 6 0 -2.081206 0.126496 0.366917 18 6 0 -2.000534 -1.365849 0.208690 19 1 0 -2.541106 -1.846053 1.032951 20 1 0 -0.951764 -1.649276 0.317046 21 6 0 -2.547103 -1.854777 -1.146246 22 1 0 -2.116773 -2.843824 -1.333850 23 1 0 -2.178200 -1.196081 -1.942843 24 6 0 -4.072449 -1.963535 -1.209540 25 1 0 -4.356931 -2.366401 -2.188169 26 1 0 -4.403291 -2.697696 -0.461748 27 6 0 -4.825350 -0.652335 -0.973249 28 1 0 -4.602143 0.071463 -1.767677 29 1 0 -5.902091 -0.851174 -1.017833 30 6 0 -4.524630 -0.004486 0.379659 31 1 0 -5.301159 0.717840 0.636558 32 1 0 -4.517631 -0.752907 1.178984 33 6 0 -3.353274 2.209358 0.426185 34 1 0 -4.217723 2.491261 -0.179845 35 1 0 -3.541583 2.530070 1.457228 36 6 0 -2.091445 2.852237 -0.128501 37 1 0 -2.127029 3.929741 0.047717 38 1 0 -2.034754 2.686595 -1.209715 39 6 0 -0.871029 2.244551 0.544659 40 1 0 0.054891 2.566777 0.064409 41 1 0 -0.823495 2.527697 1.602233 42 6 0 5.491292 1.807167 -0.974115 43 1 0 6.255587 1.444228 -1.669295 44 1 0 5.121159 2.770495 -1.340117 45 1 0 5.959915 1.965054 0.004877 46 1 0 3.149180 -1.618133 -1.203595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5658224 0.1506254 0.1316448 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.7183368613 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.6814126222 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373503101 A.U. after 10 cycles Convg = 0.7239D-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 6 -0.000118723 0.000136732 0.000167284 2 8 0.000053327 -0.000115722 -0.000007816 3 8 -0.000070755 0.000029711 0.000036706 4 8 0.000034547 -0.000046737 0.000035873 5 6 -0.000000043 0.000024812 0.000028498 6 1 0.000023595 0.000011707 0.000019998 7 6 -0.000043047 -0.000019945 -0.000039073 8 1 0.000026396 -0.000018362 0.000071789 9 1 0.000024900 0.000028865 -0.000008242 10 6 0.000018037 -0.000051437 0.000012262 11 1 -0.000001935 0.000037121 -0.000055681 12 8 0.000251751 0.000143304 -0.000423369 13 1 0.000039453 -0.000565259 0.000443112 14 1 -0.000138173 0.000076276 0.000053883 15 7 -0.000190255 0.000349332 -0.000263795 16 7 -0.000029482 0.000050144 -0.000037283 17 6 -0.000022122 -0.000022124 0.000005992 18 6 -0.000002199 -0.000079454 -0.000036267 19 1 0.000008754 0.000002354 0.000032419 20 1 0.000021478 0.000047212 0.000036258 21 6 -0.000007974 0.000005357 -0.000020370 22 1 0.000015299 0.000008293 0.000001618 23 1 0.000001930 -0.000002240 -0.000017638 24 6 0.000019158 -0.000022755 0.000001372 25 1 0.000001800 0.000002383 -0.000009206 26 1 -0.000007258 0.000014082 0.000001063 27 6 0.000007845 0.000030838 -0.000038564 28 1 -0.000000615 0.000004599 -0.000016782 29 1 -0.000003900 -0.000010158 0.000009130 30 6 0.000022073 -0.000038863 -0.000007700 31 1 -0.000012849 -0.000005056 0.000006894 32 1 -0.000010027 0.000008121 0.000005422 33 6 0.000001183 0.000001930 0.000010205 34 1 -0.000004110 -0.000003761 -0.000006794 35 1 -0.000007201 -0.000004412 0.000006588 36 6 0.000012465 0.000036797 0.000016489 37 1 0.000015298 -0.000018244 -0.000002539 38 1 0.000004443 0.000004192 -0.000021801 39 6 -0.000003788 -0.000054652 0.000039072 40 1 0.000024536 0.000019140 -0.000027346 41 1 0.000030702 -0.000006549 0.000013113 42 6 -0.000007174 0.000082110 0.000012670 43 1 0.000022006 0.000051273 -0.000031421 44 1 -0.000032858 -0.000089061 -0.000042048 45 1 0.000059816 -0.000039775 0.000083650 46 1 -0.000026305 0.000007878 -0.000037624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565259 RMS 0.000094022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317040 RMS 0.000041436 Search for a local minimum. Step number 28 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -4.84D-06 DEPred=-5.98D-06 R= 8.09D-01 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 1.4669D+00 1.8645D-01 Trust test= 8.09D-01 RLast= 6.21D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00012 0.00398 0.00489 0.00550 0.00565 Eigenvalues --- 0.00592 0.00669 0.00750 0.00828 0.00956 Eigenvalues --- 0.01094 0.01222 0.01421 0.01598 0.01791 Eigenvalues --- 0.01880 0.02278 0.02651 0.02918 0.03049 Eigenvalues --- 0.03486 0.03659 0.03721 0.03871 0.04471 Eigenvalues --- 0.04569 0.04670 0.04734 0.04755 0.04769 Eigenvalues --- 0.04979 0.05056 0.05209 0.05246 0.05491 Eigenvalues --- 0.05555 0.05676 0.05726 0.05745 0.05875 Eigenvalues --- 0.05979 0.06110 0.06273 0.06581 0.07223 Eigenvalues --- 0.07359 0.07751 0.07872 0.08157 0.08521 Eigenvalues --- 0.08604 0.08732 0.09068 0.09105 0.09165 Eigenvalues --- 0.09319 0.09373 0.09639 0.09833 0.10730 Eigenvalues --- 0.11829 0.12065 0.12386 0.12614 0.12718 Eigenvalues --- 0.13493 0.13813 0.14260 0.15989 0.16064 Eigenvalues --- 0.16226 0.16486 0.17061 0.17715 0.19413 Eigenvalues --- 0.19759 0.20404 0.20484 0.22000 0.22555 Eigenvalues --- 0.23451 0.24354 0.25509 0.26109 0.27426 Eigenvalues --- 0.27603 0.28804 0.28948 0.29087 0.29197 Eigenvalues --- 0.29660 0.29849 0.30367 0.31373 0.31671 Eigenvalues --- 0.33323 0.33765 0.33807 0.33898 0.33927 Eigenvalues --- 0.33937 0.33973 0.34039 0.34093 0.34133 Eigenvalues --- 0.34141 0.34148 0.34159 0.34199 0.34224 Eigenvalues --- 0.34241 0.34257 0.34275 0.34464 0.34506 Eigenvalues --- 0.34539 0.34585 0.34638 0.34691 0.34874 Eigenvalues --- 0.35231 0.36791 0.39899 0.41473 0.45445 Eigenvalues --- 0.49380 0.51554 0.54547 0.58258 0.61929 Eigenvalues --- 0.73985 0.879021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.01941410D-06. DIIS coeffs: 1.27072 -0.18824 0.14700 -0.49944 0.26996 Iteration 1 RMS(Cart)= 0.00818924 RMS(Int)= 0.00037622 Iteration 2 RMS(Cart)= 0.00045904 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59367 0.00008 -0.00046 0.00003 -0.00042 2.59325 R2 2.34169 -0.00001 -0.00005 0.00018 0.00013 2.34181 R3 2.40238 -0.00015 0.00043 -0.00021 0.00022 2.40260 R4 2.68843 -0.00009 0.00003 0.00006 0.00008 2.68852 R5 1.85335 -0.00013 0.00009 -0.00002 0.00007 1.85342 R6 2.70965 -0.00002 0.00024 0.00016 0.00041 2.71006 R7 2.06521 -0.00002 -0.00001 -0.00002 -0.00003 2.06518 R8 2.89386 -0.00007 -0.00007 -0.00005 -0.00011 2.89375 R9 2.06764 -0.00005 0.00000 -0.00007 -0.00008 2.06756 R10 2.07529 -0.00007 0.00004 -0.00002 0.00002 2.07531 R11 2.07518 -0.00004 0.00005 -0.00003 0.00002 2.07520 R12 2.89744 -0.00009 0.00004 0.00007 0.00011 2.89755 R13 2.08413 -0.00007 0.00003 0.00001 0.00004 2.08417 R14 2.87531 -0.00003 -0.00001 -0.00003 -0.00003 2.87527 R15 3.27160 -0.00021 -0.00174 -0.00083 -0.00257 3.26903 R16 3.31421 0.00004 -0.00052 0.00105 0.00052 3.31474 R17 1.95972 0.00008 0.00031 -0.00018 0.00012 1.95984 R18 2.49206 0.00005 -0.00019 0.00014 -0.00006 2.49200 R19 2.75328 0.00001 0.00003 -0.00005 -0.00002 2.75326 R20 2.51058 0.00002 0.00011 -0.00011 0.00000 2.51058 R21 2.77847 0.00001 -0.00010 0.00002 -0.00008 2.77839 R22 2.77916 -0.00002 -0.00010 0.00007 -0.00003 2.77913 R23 2.84002 0.00002 -0.00002 0.00003 0.00001 2.84003 R24 2.07200 -0.00003 0.00001 0.00000 0.00000 2.07201 R25 2.06317 -0.00004 -0.00001 0.00011 0.00010 2.06327 R26 2.91143 -0.00001 -0.00002 -0.00004 -0.00006 2.91137 R27 2.06888 -0.00001 0.00001 0.00001 0.00002 2.06890 R28 2.07400 -0.00001 0.00001 0.00000 0.00001 2.07401 R29 2.89228 0.00001 0.00001 0.00006 0.00007 2.89234 R30 2.07091 0.00000 0.00001 -0.00002 -0.00001 2.07090 R31 2.07667 -0.00001 0.00000 0.00000 0.00001 2.07667 R32 2.89192 -0.00001 0.00000 0.00002 0.00002 2.89194 R33 2.07425 -0.00001 0.00001 -0.00001 0.00000 2.07425 R34 2.07086 0.00000 0.00001 0.00000 0.00001 2.07087 R35 2.89104 -0.00003 0.00004 -0.00004 0.00001 2.89105 R36 2.06210 -0.00001 0.00001 -0.00001 0.00001 2.06210 R37 2.06932 -0.00001 0.00003 -0.00001 0.00002 2.06934 R38 2.06492 -0.00001 0.00001 0.00000 0.00001 2.06493 R39 2.07127 -0.00001 0.00002 0.00000 0.00002 2.07128 R40 2.87411 -0.00004 0.00007 0.00000 0.00007 2.87418 R41 2.06433 -0.00002 0.00002 -0.00001 0.00001 2.06435 R42 2.06981 -0.00002 0.00003 -0.00001 0.00002 2.06983 R43 2.87328 0.00000 -0.00003 0.00007 0.00004 2.87332 R44 2.06300 -0.00003 0.00006 -0.00002 0.00004 2.06304 R45 2.07086 -0.00002 0.00000 0.00002 0.00002 2.07088 R46 2.06936 -0.00006 0.00003 0.00001 0.00004 2.06940 R47 2.06919 -0.00011 0.00009 0.00000 0.00009 2.06928 R48 2.07264 -0.00010 0.00010 -0.00002 0.00009 2.07273 A1 2.01036 -0.00003 0.00025 -0.00009 0.00017 2.01053 A2 2.04835 0.00012 0.00007 0.00022 0.00028 2.04863 A3 2.22445 -0.00008 -0.00032 -0.00013 -0.00045 2.22400 A4 1.86938 -0.00005 -0.00044 0.00055 0.00011 1.86949 A5 2.10138 0.00014 0.00005 -0.00005 -0.00001 2.10138 A6 1.81092 0.00001 -0.00021 0.00015 -0.00007 1.81085 A7 1.99419 -0.00003 0.00013 -0.00039 -0.00026 1.99392 A8 1.91261 0.00000 -0.00011 -0.00005 -0.00015 1.91246 A9 1.90569 0.00000 -0.00002 0.00031 0.00029 1.90597 A10 1.89275 -0.00001 0.00021 -0.00006 0.00015 1.89291 A11 1.94110 0.00002 0.00000 0.00007 0.00006 1.94116 A12 1.90692 0.00002 0.00027 -0.00005 0.00022 1.90714 A13 1.86297 0.00005 -0.00032 0.00047 0.00014 1.86311 A14 2.04090 -0.00010 0.00015 -0.00052 -0.00037 2.04053 A15 1.86252 -0.00001 -0.00006 0.00016 0.00009 1.86261 A16 1.91280 0.00003 -0.00004 -0.00010 -0.00015 1.91265 A17 1.86890 0.00002 -0.00002 0.00013 0.00011 1.86901 A18 1.97061 -0.00003 -0.00009 -0.00010 -0.00020 1.97041 A19 1.89897 0.00000 0.00009 0.00005 0.00013 1.89910 A20 1.87057 -0.00001 0.00018 -0.00007 0.00012 1.87068 A21 1.88400 0.00000 -0.00007 -0.00003 -0.00010 1.88390 A22 1.94151 0.00004 -0.00010 0.00008 -0.00002 1.94148 A23 1.89682 0.00000 0.00000 0.00008 0.00008 1.89690 A24 1.98182 0.00025 -0.00301 0.00284 -0.00017 1.98165 A25 3.01836 0.00032 -0.00410 -0.00054 -0.00464 3.01372 A26 2.06188 0.00004 0.00032 -0.00018 0.00014 2.06202 A27 2.06443 0.00000 -0.00053 0.00031 -0.00022 2.06421 A28 2.15531 -0.00004 0.00014 -0.00011 0.00003 2.15535 A29 2.12646 0.00001 0.00000 -0.00005 -0.00005 2.12641 A30 2.11768 0.00003 -0.00015 0.00009 -0.00005 2.11763 A31 2.03875 -0.00004 0.00015 -0.00005 0.00010 2.03885 A32 2.12598 -0.00003 0.00013 -0.00005 0.00007 2.12605 A33 2.05054 0.00006 0.00001 -0.00007 -0.00006 2.05047 A34 2.10626 -0.00003 -0.00015 0.00013 -0.00002 2.10624 A35 1.90634 0.00001 0.00005 -0.00008 -0.00002 1.90632 A36 1.87433 -0.00003 0.00020 -0.00022 -0.00002 1.87431 A37 1.96999 0.00001 -0.00013 -0.00003 -0.00016 1.96983 A38 1.86011 0.00002 -0.00056 0.00012 -0.00043 1.85967 A39 1.92542 -0.00002 0.00000 -0.00011 -0.00011 1.92531 A40 1.92376 0.00001 0.00041 0.00031 0.00072 1.92449 A41 1.87334 0.00001 0.00010 0.00005 0.00014 1.87348 A42 1.90563 -0.00001 0.00009 -0.00002 0.00007 1.90570 A43 1.99597 0.00001 -0.00021 -0.00004 -0.00025 1.99572 A44 1.86053 0.00000 -0.00003 0.00002 -0.00001 1.86052 A45 1.89700 -0.00001 0.00009 -0.00006 0.00003 1.89704 A46 1.92583 0.00000 -0.00001 0.00005 0.00004 1.92587 A47 1.89839 0.00000 0.00008 0.00000 0.00008 1.89847 A48 1.89586 0.00000 0.00000 -0.00007 -0.00007 1.89580 A49 2.00760 -0.00001 0.00001 0.00005 0.00006 2.00766 A50 1.85868 0.00000 -0.00006 0.00004 -0.00002 1.85866 A51 1.90196 0.00000 -0.00012 0.00001 -0.00011 1.90185 A52 1.89570 0.00000 0.00008 -0.00003 0.00005 1.89576 A53 1.93177 0.00001 0.00000 0.00000 0.00000 1.93178 A54 1.89827 -0.00001 -0.00003 -0.00005 -0.00008 1.89820 A55 1.98522 0.00000 0.00018 0.00010 0.00028 1.98550 A56 1.86503 0.00000 0.00006 -0.00003 0.00003 1.86506 A57 1.89740 -0.00001 -0.00004 -0.00013 -0.00017 1.89723 A58 1.88174 0.00001 -0.00018 0.00010 -0.00008 1.88166 A59 1.97865 0.00001 0.00000 -0.00012 -0.00012 1.97854 A60 1.84797 -0.00001 0.00008 -0.00001 0.00007 1.84804 A61 1.90851 -0.00001 0.00015 -0.00002 0.00013 1.90865 A62 1.92690 -0.00001 -0.00013 -0.00010 -0.00023 1.92667 A63 1.93622 0.00001 -0.00006 0.00011 0.00005 1.93627 A64 1.85993 0.00001 -0.00003 0.00014 0.00011 1.86004 A65 1.87421 0.00000 0.00004 -0.00001 0.00003 1.87424 A66 1.89623 0.00000 0.00015 -0.00005 0.00010 1.89633 A67 1.94076 0.00001 0.00001 0.00007 0.00008 1.94085 A68 1.88631 0.00000 -0.00007 0.00004 -0.00002 1.88629 A69 1.92306 0.00000 -0.00008 -0.00002 -0.00010 1.92296 A70 1.94113 0.00000 -0.00005 -0.00004 -0.00008 1.94105 A71 1.90824 -0.00001 -0.00002 -0.00011 -0.00013 1.90811 A72 1.91669 0.00002 -0.00005 0.00011 0.00006 1.91675 A73 1.91295 -0.00002 0.00015 -0.00011 0.00003 1.91299 A74 1.88609 0.00000 -0.00003 0.00002 -0.00002 1.88607 A75 1.92724 0.00002 -0.00010 0.00011 0.00001 1.92725 A76 1.91246 0.00000 0.00005 0.00000 0.00004 1.91250 A77 1.90016 0.00005 0.00014 -0.00007 0.00007 1.90023 A78 1.87987 -0.00001 -0.00016 0.00013 -0.00003 1.87983 A79 1.90964 -0.00001 -0.00001 0.00003 0.00002 1.90965 A80 1.94770 -0.00001 -0.00003 0.00006 0.00003 1.94773 A81 1.93780 -0.00003 0.00013 -0.00020 -0.00006 1.93773 A82 1.88756 0.00001 -0.00008 0.00006 -0.00002 1.88754 A83 1.93432 0.00004 -0.00016 0.00015 -0.00001 1.93431 A84 1.92502 0.00000 -0.00005 0.00013 0.00007 1.92509 A85 1.92692 -0.00003 0.00024 -0.00019 0.00005 1.92697 A86 1.89159 -0.00001 0.00004 -0.00009 -0.00005 1.89154 A87 1.89247 -0.00001 0.00003 0.00004 0.00007 1.89253 A88 1.89245 0.00001 -0.00009 -0.00004 -0.00014 1.89232 D1 3.02036 -0.00005 -0.00119 -0.00170 -0.00290 3.01747 D2 -0.12841 0.00003 -0.00104 -0.00196 -0.00300 -0.13142 D3 -3.02200 0.00000 -0.00490 -0.00303 -0.00793 -3.02994 D4 0.11140 0.00008 -0.00473 -0.00332 -0.00805 0.10335 D5 -1.08747 0.00001 -0.00054 0.00087 0.00034 -1.08713 D6 1.00372 -0.00001 -0.00063 0.00081 0.00018 1.00390 D7 3.05179 -0.00001 -0.00048 0.00089 0.00041 3.05220 D8 -2.53289 0.00003 -0.00125 0.00334 0.00209 -2.53079 D9 1.67716 0.00003 -0.00115 0.00308 0.00193 1.67908 D10 -0.51440 0.00002 -0.00117 0.00333 0.00216 -0.51223 D11 0.58975 -0.00001 -0.00024 -0.00113 -0.00137 0.58838 D12 2.59754 0.00000 -0.00035 -0.00073 -0.00108 2.59646 D13 -1.59488 0.00000 -0.00053 -0.00054 -0.00107 -1.59595 D14 -1.42889 -0.00001 -0.00003 -0.00129 -0.00132 -1.43021 D15 0.57890 0.00001 -0.00014 -0.00088 -0.00103 0.57788 D16 2.66967 0.00001 -0.00033 -0.00069 -0.00102 2.66865 D17 2.76625 -0.00002 -0.00028 -0.00145 -0.00173 2.76452 D18 -1.50915 0.00000 -0.00039 -0.00105 -0.00144 -1.51058 D19 0.58162 0.00000 -0.00057 -0.00086 -0.00143 0.58019 D20 1.17811 -0.00003 0.00241 -0.00201 0.00039 1.17851 D21 -0.92167 -0.00001 0.00241 -0.00199 0.00042 -0.92125 D22 -3.00119 -0.00003 0.00251 -0.00212 0.00039 -3.00080 D23 -1.00356 -0.00001 0.00196 -0.00144 0.00052 -1.00305 D24 -3.10334 0.00002 0.00196 -0.00142 0.00054 -3.10281 D25 1.10031 -0.00001 0.00206 -0.00155 0.00051 1.10083 D26 -3.01747 -0.00002 0.00207 -0.00164 0.00042 -3.01705 D27 1.16594 0.00001 0.00207 -0.00162 0.00044 1.16638 D28 -0.91359 -0.00002 0.00217 -0.00175 0.00042 -0.91317 D29 -3.06940 -0.00002 0.00065 -0.00208 -0.00143 -3.07082 D30 -0.97455 -0.00001 0.00057 -0.00201 -0.00144 -0.97600 D31 1.11661 -0.00001 0.00057 -0.00210 -0.00154 1.11507 D32 1.05194 0.00001 0.00071 -0.00195 -0.00124 1.05069 D33 -3.13641 0.00001 0.00062 -0.00188 -0.00126 -3.13767 D34 -1.04525 0.00001 0.00062 -0.00198 -0.00135 -1.04660 D35 -1.01992 -0.00002 0.00086 -0.00202 -0.00116 -1.02108 D36 1.07493 -0.00001 0.00077 -0.00195 -0.00118 1.07375 D37 -3.11710 -0.00002 0.00077 -0.00204 -0.00127 -3.11837 D38 3.10651 -0.00011 -0.05180 -0.02981 -0.08160 3.02491 D39 1.92463 -0.00001 0.05700 0.03615 0.09315 2.01777 D40 -1.15903 0.00000 0.05822 0.03572 0.09394 -1.06509 D41 -3.08515 -0.00002 0.00095 0.00001 0.00096 -3.08419 D42 0.02563 -0.00002 0.00062 0.00016 0.00078 0.02642 D43 -0.00473 -0.00002 -0.00036 0.00047 0.00011 -0.00462 D44 3.10605 -0.00002 -0.00069 0.00062 -0.00006 3.10598 D45 2.57403 0.00000 -0.00027 -0.00044 -0.00071 2.57332 D46 0.45938 -0.00001 -0.00022 -0.00055 -0.00077 0.45861 D47 -1.58855 -0.00001 -0.00003 -0.00071 -0.00073 -1.58928 D48 -0.50630 0.00000 0.00101 -0.00089 0.00013 -0.50617 D49 -2.62095 -0.00001 0.00107 -0.00100 0.00007 -2.62088 D50 1.61431 -0.00001 0.00126 -0.00116 0.00010 1.61441 D51 -3.09749 0.00001 -0.00032 -0.00001 -0.00033 -3.09783 D52 0.07588 0.00001 0.00002 -0.00017 -0.00015 0.07573 D53 0.07053 0.00002 -0.00064 0.00041 -0.00023 0.07030 D54 -3.03928 0.00001 -0.00030 0.00026 -0.00004 -3.03932 D55 -1.23984 -0.00001 0.00003 0.00011 0.00014 -1.23970 D56 2.92830 0.00000 0.00014 0.00030 0.00044 2.92874 D57 0.93056 0.00000 0.00006 0.00015 0.00022 0.93078 D58 1.87645 -0.00002 0.00033 -0.00030 0.00004 1.87649 D59 -0.23859 0.00000 0.00044 -0.00010 0.00034 -0.23825 D60 -2.23632 0.00000 0.00037 -0.00025 0.00012 -2.23621 D61 2.49600 0.00000 0.00072 -0.00069 0.00002 2.49602 D62 -1.75095 0.00000 0.00074 -0.00067 0.00006 -1.75089 D63 0.39095 0.00000 0.00079 -0.00070 0.00008 0.39103 D64 -0.62044 0.00001 0.00041 -0.00029 0.00013 -0.62031 D65 1.41580 0.00001 0.00043 -0.00027 0.00017 1.41597 D66 -2.72549 0.00001 0.00048 -0.00030 0.00019 -2.72530 D67 2.14574 0.00000 0.00077 0.00026 0.00103 2.14677 D68 0.13505 -0.00001 0.00129 0.00027 0.00156 0.13661 D69 -1.98879 -0.00001 0.00072 0.00004 0.00076 -1.98803 D70 -1.02630 0.00000 0.00045 0.00040 0.00086 -1.02544 D71 -3.03699 -0.00001 0.00097 0.00042 0.00139 -3.03560 D72 1.12236 -0.00001 0.00040 0.00019 0.00059 1.12295 D73 2.77285 0.00000 -0.00054 0.00023 -0.00031 2.77254 D74 0.76254 -0.00001 -0.00060 0.00020 -0.00041 0.76214 D75 -1.40454 -0.00001 -0.00050 0.00017 -0.00033 -1.40487 D76 -1.37232 0.00000 -0.00057 0.00004 -0.00053 -1.37285 D77 2.90056 -0.00001 -0.00063 0.00000 -0.00063 2.89993 D78 0.73347 -0.00001 -0.00052 -0.00003 -0.00055 0.73292 D79 0.67716 0.00002 -0.00100 0.00031 -0.00069 0.67647 D80 -1.33314 0.00002 -0.00106 0.00027 -0.00079 -1.33393 D81 2.78296 0.00001 -0.00095 0.00025 -0.00071 2.78225 D82 -3.09047 -0.00001 -0.00006 -0.00017 -0.00023 -3.09070 D83 -1.07410 0.00000 -0.00008 -0.00016 -0.00024 -1.07434 D84 1.05426 -0.00001 0.00003 -0.00022 -0.00018 1.05407 D85 -0.99786 0.00000 -0.00001 -0.00018 -0.00019 -0.99805 D86 1.01851 0.00001 -0.00003 -0.00017 -0.00020 1.01831 D87 -3.13631 0.00000 0.00008 -0.00023 -0.00014 -3.13646 D88 1.03645 0.00000 0.00000 -0.00016 -0.00016 1.03628 D89 3.05281 0.00000 -0.00003 -0.00015 -0.00018 3.05264 D90 -1.10201 0.00000 0.00009 -0.00021 -0.00012 -1.10213 D91 1.12043 0.00000 0.00034 -0.00009 0.00025 1.12068 D92 -3.11888 -0.00001 0.00039 -0.00015 0.00024 -3.11865 D93 -1.02166 0.00001 0.00026 0.00001 0.00027 -1.02139 D94 -1.01611 0.00000 0.00032 -0.00013 0.00019 -1.01592 D95 1.02777 -0.00001 0.00037 -0.00019 0.00018 1.02794 D96 3.12499 0.00000 0.00024 -0.00003 0.00021 3.12520 D97 -3.03431 0.00000 0.00041 -0.00016 0.00024 -3.03407 D98 -0.99044 -0.00001 0.00046 -0.00023 0.00023 -0.99021 D99 1.10679 0.00000 0.00033 -0.00007 0.00026 1.10705 D100 1.39573 0.00001 -0.00029 0.00005 -0.00024 1.39549 D101 -2.81742 0.00000 -0.00028 -0.00011 -0.00039 -2.81780 D102 -0.75956 0.00000 -0.00044 0.00007 -0.00036 -0.75993 D103 -0.76511 0.00001 -0.00038 0.00007 -0.00031 -0.76542 D104 1.30493 -0.00001 -0.00038 -0.00008 -0.00046 1.30447 D105 -2.92040 0.00000 -0.00053 0.00010 -0.00044 -2.92084 D106 -2.78093 0.00001 -0.00033 0.00012 -0.00021 -2.78114 D107 -0.71089 -0.00001 -0.00032 -0.00003 -0.00036 -0.71124 D108 1.34697 0.00000 -0.00048 0.00015 -0.00034 1.34663 D109 -2.98795 0.00000 -0.00005 0.00028 0.00023 -2.98772 D110 1.22862 0.00000 0.00003 0.00027 0.00029 1.22891 D111 -0.87320 0.00001 -0.00010 0.00027 0.00018 -0.87303 D112 1.21923 0.00000 -0.00006 0.00026 0.00021 1.21943 D113 -0.84739 0.00000 0.00002 0.00024 0.00027 -0.84713 D114 -2.94921 0.00001 -0.00010 0.00025 0.00015 -2.94906 D115 -0.87214 0.00000 0.00011 0.00025 0.00036 -0.87178 D116 -2.93875 0.00000 0.00019 0.00023 0.00042 -2.93833 D117 1.24261 0.00001 0.00007 0.00024 0.00031 1.24292 D118 0.91378 0.00001 -0.00076 0.00047 -0.00029 0.91349 D119 2.98639 0.00003 -0.00089 0.00062 -0.00027 2.98612 D120 -1.18957 0.00001 -0.00092 0.00061 -0.00032 -1.18988 D121 3.01702 0.00000 -0.00075 0.00032 -0.00043 3.01659 D122 -1.19356 0.00001 -0.00088 0.00047 -0.00040 -1.19396 D123 0.91367 -0.00001 -0.00091 0.00046 -0.00045 0.91322 D124 -1.19060 0.00001 -0.00083 0.00041 -0.00042 -1.19102 D125 0.88201 0.00002 -0.00095 0.00056 -0.00040 0.88161 D126 2.98923 0.00000 -0.00099 0.00055 -0.00044 2.98879 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.027010 0.001800 NO RMS Displacement 0.008301 0.001200 NO Predicted change in Energy=-3.155733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828366 -1.140229 -1.288330 2 8 0 -3.428971 1.070900 0.468370 3 8 0 -3.046516 -1.771985 -1.301188 4 8 0 -1.243881 -1.099097 -2.380294 5 6 0 -3.749195 -2.018388 -0.075558 6 1 0 -4.242629 -2.978234 -0.247400 7 6 0 -4.804986 -0.963451 0.266949 8 1 0 -5.255008 -0.586392 -0.661150 9 1 0 -5.602240 -1.480663 0.817233 10 6 0 -4.351142 0.216546 1.134525 11 1 0 -3.868508 -0.192024 2.038135 12 8 0 -1.430057 -0.660810 -0.180191 13 1 0 0.027054 0.262416 -0.310656 14 1 0 -2.631943 0.535405 0.268532 15 7 0 0.881883 0.847603 -0.261562 16 7 0 3.193329 0.924469 -0.311090 17 6 0 2.049947 0.257334 -0.423458 18 6 0 2.048037 -1.219433 -0.702392 19 1 0 2.574197 -1.409398 -1.645414 20 1 0 1.010320 -1.520594 -0.859076 21 6 0 2.676971 -2.044533 0.436553 22 1 0 2.303211 -3.069225 0.342060 23 1 0 2.312893 -1.665583 1.400085 24 6 0 4.207112 -2.077172 0.421459 25 1 0 4.554052 -2.726874 1.232913 26 1 0 4.538885 -2.544709 -0.516081 27 6 0 4.885213 -0.711590 0.553131 28 1 0 4.663593 -0.261206 1.529277 29 1 0 5.971127 -0.851418 0.506793 30 6 0 4.493737 0.279448 -0.544643 31 1 0 5.222644 1.089399 -0.603225 32 1 0 4.486945 -0.206218 -1.526075 33 6 0 3.216794 2.340144 0.086568 34 1 0 4.093075 2.486085 0.722853 35 1 0 3.342976 2.954674 -0.812217 36 6 0 1.951831 2.720795 0.840404 37 1 0 1.927851 3.803610 0.982827 38 1 0 1.951891 2.248196 1.828505 39 6 0 0.732822 2.261680 0.056099 40 1 0 -0.184895 2.376756 0.636093 41 1 0 0.624046 2.834042 -0.872064 42 6 0 -5.533274 1.075173 1.559225 43 1 0 -6.250479 0.488858 2.143219 44 1 0 -5.191735 1.914508 2.173981 45 1 0 -6.049409 1.477655 0.679069 46 1 0 -3.030925 -2.139442 0.740840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.246078 0.000000 3 O 1.372286 3.370401 0.000000 4 O 1.239233 4.195044 2.206069 0.000000 5 C 2.435480 3.153110 1.434100 3.526117 0.000000 6 H 3.207875 4.191641 1.999048 4.131934 1.092846 7 C 3.363095 2.464259 2.490983 4.439342 1.531306 8 H 3.527316 2.712351 2.587028 4.394025 2.158936 9 H 4.334906 3.369760 3.332312 5.418954 2.126029 10 C 3.751728 1.422703 3.404262 4.872365 2.611814 11 H 4.015799 2.062118 3.784577 5.218617 2.795986 12 O 1.271403 2.723070 2.259267 2.251046 2.689306 13 H 2.523063 3.633819 3.816645 2.784312 4.417850 14 H 2.424315 0.980787 2.821337 3.408019 2.808649 15 N 3.514425 4.377913 4.834809 3.577365 5.449347 16 N 5.516829 6.669622 6.869267 5.297665 7.544171 17 C 4.212184 5.610328 5.555401 4.064284 6.239390 18 C 3.921237 6.050944 5.159297 3.696831 5.885503 19 H 4.425214 6.830665 5.642905 3.900519 6.543745 20 H 2.896045 5.308979 4.088591 2.751941 4.849193 21 C 4.908264 6.854886 5.987682 4.919507 6.446592 22 H 4.842430 7.072093 5.744796 4.886151 6.157132 23 H 4.965239 6.428486 6.002622 5.221380 6.249072 24 C 6.342573 8.259680 7.461619 6.206429 7.972032 25 H 7.043392 8.873346 8.068588 7.022887 8.435517 26 H 6.565883 8.805027 7.664972 6.245435 8.316450 27 C 6.974730 8.503535 8.214333 6.805948 8.755339 28 H 7.131418 8.269801 8.351034 7.133376 8.742893 29 H 8.008619 9.594719 9.243058 7.775150 9.807426 30 C 6.522081 8.026325 7.850870 6.179827 8.570065 31 H 7.426800 8.717747 8.778023 7.054320 9.509504 32 H 6.388432 8.262601 7.697742 5.862533 8.556983 33 C 6.281479 6.776647 7.620008 6.149098 8.218764 34 H 7.229002 7.658242 8.555796 7.139057 9.079037 35 H 6.613448 7.144772 7.962789 6.319112 8.693267 36 C 5.807659 5.640354 7.053720 5.931024 7.469976 37 H 6.611268 6.035554 7.813342 6.738472 8.200286 38 H 5.957049 5.673594 7.137290 6.255503 7.370995 39 C 4.465440 4.348384 5.691755 4.597628 6.198773 40 H 4.332849 3.501060 5.399443 4.722456 5.703330 41 H 4.688543 4.618699 5.905308 4.607981 6.580709 42 C 5.171356 2.370248 4.740489 6.216603 3.927541 43 H 5.829625 3.332386 5.219265 6.931795 4.179195 44 H 5.712378 2.593862 5.501726 6.738604 4.754894 45 H 5.342394 2.660176 4.847571 6.252395 4.252383 46 H 2.561661 3.246380 2.074885 3.743971 1.094107 6 7 8 9 10 6 H 0.000000 7 C 2.154101 0.000000 8 H 2.630021 1.098208 0.000000 9 H 2.285761 1.098151 1.762359 0.000000 10 C 3.482544 1.533315 2.164748 2.132238 0.000000 11 H 3.623065 2.146902 3.060073 2.481334 1.102894 12 O 3.644933 3.417846 3.855789 4.367394 3.321290 13 H 5.360598 5.018465 5.361297 5.999951 4.610776 14 H 3.899508 2.639828 3.000535 3.631566 1.951220 15 N 6.395143 5.991637 6.314859 6.973412 5.452691 16 N 8.398132 8.238411 8.589508 9.188026 7.714273 17 C 7.077881 6.996933 7.357359 7.944552 6.588088 18 C 6.547738 6.925971 7.330546 7.804117 6.810711 19 H 7.133358 7.635989 7.933634 8.539545 7.637543 20 H 5.485648 5.949464 6.337684 6.821844 5.978074 21 C 7.015729 7.561560 8.139252 8.307118 7.415795 22 H 6.572957 7.413932 8.018576 8.077467 7.463559 23 H 6.885647 7.241629 7.917479 7.938718 6.929812 24 C 8.523931 9.081968 9.639822 9.835438 8.888943 25 H 8.923906 9.572582 10.216985 10.240903 9.379545 26 H 8.796313 9.509018 9.988813 10.283595 9.454184 27 C 9.439069 9.697695 10.213434 10.518930 9.301060 28 H 9.479431 9.578131 10.162793 10.362500 9.036012 29 H 10.460066 10.779364 11.289838 11.594618 10.396338 30 C 9.328716 9.416460 9.787813 10.338349 9.003080 31 H 10.308426 10.272525 10.610977 11.216106 9.769290 32 H 9.247948 9.493594 9.787659 10.435850 9.239551 33 C 9.167315 8.677282 8.994171 9.638869 7.929788 34 H 10.014196 9.554194 9.936912 10.475835 8.753575 35 H 9.646752 9.105250 9.299855 10.116532 8.395630 36 C 8.487260 7.717324 8.070358 8.643887 6.788611 37 H 9.251037 8.280607 8.577193 9.200720 7.232966 38 H 8.366423 7.642547 8.134658 8.484808 6.658636 39 C 7.232145 6.411961 6.669338 7.397126 5.585004 40 H 6.776554 5.713011 6.014078 6.652829 4.719381 41 H 7.606398 6.722551 6.804934 7.761253 5.969103 42 C 4.621663 2.521184 2.787167 2.662256 1.521528 43 H 4.665538 2.778316 3.164113 2.461192 2.167740 44 H 5.541012 3.474046 3.781068 3.679194 2.161051 45 H 4.896708 2.770818 2.586030 2.995112 2.163781 46 H 1.774378 2.180555 3.053537 2.655464 2.729220 11 12 13 14 15 11 H 0.000000 12 O 3.329681 0.000000 13 H 4.571514 1.729896 0.000000 14 H 2.278100 1.754085 2.735004 0.000000 15 N 5.379187 2.761702 1.037105 3.567273 0.000000 16 N 7.525621 4.889370 3.234750 5.866952 2.313254 17 C 6.425688 3.607297 2.026041 4.740914 1.318712 18 C 6.600876 3.561164 2.536475 5.091597 2.413894 19 H 7.520570 4.329123 3.326331 5.877869 3.142137 20 H 5.827683 2.674986 2.108720 4.331825 2.445788 21 C 6.988573 4.377527 3.591991 5.904988 3.474789 22 H 7.017484 4.473310 4.087391 6.111834 4.210235 23 H 6.386565 4.185273 3.445123 5.529572 3.335411 24 C 8.448850 5.843435 4.845879 7.322678 4.480845 25 H 8.832517 6.486527 5.640227 7.950535 5.338086 26 H 9.096340 6.268186 5.317778 7.843691 4.994619 27 C 8.893977 6.357906 5.029565 7.625197 4.372809 28 H 8.547542 6.341492 5.015678 7.446402 4.328729 29 H 9.979892 7.435442 6.102528 8.717388 5.420097 30 C 8.764712 6.009013 4.472839 7.176495 3.667209 31 H 9.553423 6.892069 5.269122 7.922210 4.360895 32 H 9.083909 6.085144 4.646234 7.378969 3.963081 33 C 7.773159 5.538059 3.827424 6.123554 2.792970 34 H 8.502296 6.420546 4.748196 7.016938 3.737037 35 H 8.368496 6.021048 4.300599 6.536095 3.286327 36 C 6.617811 4.890197 3.327661 5.110181 2.422388 37 H 7.118746 5.706067 4.222106 5.655360 3.373504 38 H 6.314718 4.892315 3.496331 5.136020 2.734037 39 C 5.578653 3.643463 2.151667 3.787716 1.456963 40 H 4.704611 3.382832 2.326304 3.084431 2.069326 41 H 6.148934 4.112423 2.699044 4.145619 2.094071 42 C 2.146297 4.782844 5.922355 3.221019 6.672428 43 H 2.479602 5.473247 6.743901 4.075588 7.535400 44 H 2.491357 5.130751 6.011538 3.476377 6.630158 45 H 3.064509 5.162342 6.275330 3.568676 7.023145 46 H 2.485349 2.365889 4.028127 2.745373 5.023676 16 17 18 19 20 16 N 0.000000 17 C 1.328540 0.000000 18 C 2.461936 1.502880 0.000000 19 H 2.758746 2.132138 1.096459 0.000000 20 H 3.323275 2.105140 1.091836 1.753968 0.000000 21 C 3.104927 2.536015 1.540631 2.179116 2.175062 22 H 4.143490 3.422887 2.139561 2.603557 2.347883 23 H 3.226710 2.663092 2.165550 3.067405 2.611806 24 C 3.251805 3.288946 2.580767 2.717406 3.488413 25 H 4.191398 4.233156 3.506835 3.733676 4.288306 26 H 3.726625 3.748978 2.827612 2.534625 3.690153 27 C 2.507198 3.151393 3.143853 3.265169 4.202810 28 H 2.637130 3.303514 3.569268 3.970212 4.542763 29 H 3.396891 4.179755 4.121674 4.059861 5.188738 30 C 1.470258 2.446893 2.872800 2.783619 3.933601 31 H 2.056858 3.284914 3.926662 3.787403 4.961976 32 H 2.104301 2.714702 2.766466 2.262850 3.776162 33 C 1.470652 2.441261 3.828712 4.179923 4.546215 34 H 2.077793 3.233532 4.465912 4.805254 5.297108 35 H 2.096486 3.016405 4.371739 4.508921 5.046930 36 C 2.468612 2.770490 4.232596 4.860568 4.665196 37 H 3.400751 3.816886 5.299563 5.873744 5.708031 38 H 2.805582 3.007405 4.294082 5.082654 4.723709 39 C 2.824368 2.445852 3.797795 4.445517 3.901301 40 H 3.797195 3.257164 4.439606 5.210837 4.342051 41 H 3.249981 2.978903 4.299675 4.733703 4.371754 42 C 8.926052 7.880681 8.237500 9.064982 7.443441 43 H 9.767236 8.691288 8.937624 9.789383 8.109924 44 H 8.801424 7.869871 8.396988 9.270697 7.711345 45 H 9.312070 8.264642 8.645886 9.386419 7.822733 46 H 7.016798 5.737193 5.359588 6.135516 4.390258 21 22 23 24 25 21 C 0.000000 22 H 1.094814 0.000000 23 H 1.097520 1.757761 0.000000 24 C 1.530563 2.148327 2.171446 0.000000 25 H 2.150165 2.444813 2.485373 1.095873 0.000000 26 H 2.150444 2.451481 3.065875 1.098929 1.758521 27 C 2.581988 3.502817 2.871282 1.530351 2.152473 28 H 2.884609 3.855627 2.741305 2.175631 2.485829 29 H 3.504272 4.289454 3.852728 2.149769 2.460221 30 C 3.108741 4.098568 3.510156 2.563038 3.493038 31 H 4.169307 5.168250 4.479936 3.479720 4.287465 32 H 3.241499 4.056529 3.926660 2.715081 3.737676 33 C 4.431624 5.491919 4.311404 4.539334 5.364422 34 H 4.755399 5.848939 4.567716 4.574621 5.258098 35 H 5.195677 6.220999 5.225143 5.252443 6.158672 36 C 4.837073 5.822040 4.436656 5.318110 6.050017 37 H 5.921180 6.912839 5.498584 6.331963 7.043201 38 H 4.570645 5.532442 3.953673 5.076870 5.645997 39 C 4.740035 5.564750 4.441432 5.570441 6.393149 40 H 5.270474 5.994651 4.812809 6.258855 6.990053 41 H 5.452291 6.256377 5.316154 6.215431 7.127388 42 C 8.854439 8.948074 8.312606 10.300821 10.784998 43 H 9.435579 9.437677 8.861445 10.904594 11.309618 44 H 8.978263 9.185192 8.350773 10.360654 10.835515 45 H 9.413519 9.515984 8.962584 10.858148 11.420078 46 H 5.716789 5.429229 5.405140 7.245347 7.623587 26 27 28 29 30 26 H 0.000000 27 C 2.150228 0.000000 28 H 3.068131 1.097645 0.000000 29 H 2.442299 1.095860 1.761667 0.000000 30 C 2.824662 1.529875 2.149954 2.137067 0.000000 31 H 3.698900 2.166698 2.585389 2.357782 1.091219 32 H 2.547808 2.176491 3.060948 2.598390 1.095046 33 C 5.096361 3.509185 3.307817 4.236626 2.505090 34 H 5.200249 3.298699 2.919489 3.835712 2.576106 35 H 5.635699 4.205254 4.191480 4.809709 2.924497 36 C 6.021497 4.524215 4.089074 5.387647 3.786795 37 H 7.026049 5.414578 4.930072 6.184171 4.619161 38 H 5.929718 4.357900 3.706745 5.244882 3.996096 39 C 6.157506 5.131250 4.897567 6.110184 4.293555 40 H 6.918267 5.937235 5.591463 6.952297 5.261410 41 H 6.662105 5.723656 5.627161 6.638911 4.648404 42 C 10.902240 10.618363 10.284109 11.711986 10.276206 43 H 11.518887 11.312519 10.957029 12.403301 11.077302 44 H 11.036576 10.538901 10.113202 11.620644 10.191796 45 H 11.389458 11.152337 10.886455 12.245307 10.681343 46 H 7.684147 8.046070 7.959586 9.096743 8.007748 31 32 33 34 35 31 H 0.000000 32 H 1.752578 0.000000 33 C 2.462440 3.270759 0.000000 34 H 2.232743 3.530058 1.092715 0.000000 35 H 2.656329 3.436495 1.096076 1.771627 0.000000 36 C 3.929852 4.538109 1.520952 2.157274 2.172818 37 H 4.553917 5.377943 2.146250 2.547872 2.438330 38 H 4.237210 4.868661 2.154711 2.421513 3.067188 39 C 4.686945 4.763112 2.485398 3.433106 2.836744 40 H 5.695145 5.759585 3.445984 4.280246 3.857131 41 H 4.925765 4.959123 2.808069 3.833927 2.722262 42 C 10.971152 10.562474 8.962844 9.765080 9.377851 43 H 11.812542 11.368339 9.863383 10.629932 10.336790 44 H 10.809856 10.576614 8.674204 9.414891 9.101682 45 H 11.351397 10.895543 9.325098 10.192586 9.624054 46 H 8.964002 8.086695 7.715488 8.493950 8.305939 36 37 38 39 40 36 C 0.000000 37 H 1.092404 0.000000 38 H 1.095305 1.770610 0.000000 39 C 1.520495 2.159738 2.151218 0.000000 40 H 2.173868 2.572903 2.450353 1.091714 0.000000 41 H 2.169881 2.465885 3.065855 1.095864 1.771450 42 C 7.697505 7.965237 7.581306 6.552187 5.581349 43 H 8.599811 8.900515 8.394831 7.501030 6.528928 44 H 7.311571 7.461640 7.159755 6.301296 5.258063 45 H 8.098844 8.314987 8.120083 6.855760 5.933191 46 H 6.961299 7.743894 6.727766 5.831341 5.339186 41 42 43 44 45 41 H 0.000000 42 C 6.849627 0.000000 43 H 7.864535 1.095078 0.000000 44 H 6.629272 1.095015 1.776052 0.000000 45 H 6.984326 1.096842 1.778169 1.777979 0.000000 46 H 6.379328 4.155149 4.386360 4.812225 4.711524 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836639 -1.292967 0.964455 2 8 0 3.366365 1.398214 -0.012534 3 8 0 3.086284 -1.848152 0.849014 4 8 0 1.218820 -1.594056 1.995641 5 6 0 3.837125 -1.699708 -0.363769 6 1 0 4.376498 -2.645987 -0.452908 7 6 0 4.843921 -0.546097 -0.342775 8 1 0 5.245296 -0.433764 0.673267 9 1 0 5.683887 -0.847459 -0.982753 10 6 0 4.352676 0.813231 -0.854596 11 1 0 3.919734 0.662279 -1.857667 12 8 0 1.445837 -0.531902 0.023965 13 1 0 -0.062318 0.250355 0.349667 14 1 0 2.593938 0.793820 -0.009775 15 7 0 -0.945743 0.787198 0.433004 16 7 0 -3.258415 0.746265 0.401112 17 6 0 -2.084417 0.125285 0.367480 18 6 0 -2.010817 -1.367620 0.211060 19 1 0 -2.553520 -1.844241 1.036001 20 1 0 -0.963398 -1.655920 0.320146 21 6 0 -2.560295 -1.855405 -1.143075 22 1 0 -2.134577 -2.846573 -1.330078 23 1 0 -2.188989 -1.199128 -1.940561 24 6 0 -4.086205 -1.957285 -1.205069 25 1 0 -4.373381 -2.359587 -2.183139 26 1 0 -4.419707 -2.689392 -0.456444 27 6 0 -4.833038 -0.642523 -0.969243 28 1 0 -4.607412 0.079546 -1.764563 29 1 0 -5.910687 -0.836692 -1.012597 30 6 0 -4.528332 0.005569 0.382663 31 1 0 -5.301417 0.731780 0.639015 32 1 0 -4.524227 -0.741873 1.182937 33 6 0 -3.346719 2.214061 0.425449 34 1 0 -4.210458 2.499289 -0.180047 35 1 0 -3.532439 2.537021 1.456269 36 6 0 -2.082520 2.850492 -0.131374 37 1 0 -2.112986 3.928319 0.043862 38 1 0 -2.027848 2.683590 -1.212507 39 6 0 -0.864123 2.237859 0.541005 40 1 0 0.062733 2.555060 0.059176 41 1 0 -0.813917 2.522189 1.598149 42 6 0 5.498623 1.808269 -0.963012 43 1 0 6.263426 1.447071 -1.658574 44 1 0 5.130447 2.773673 -1.325641 45 1 0 5.966023 1.961619 0.017336 46 1 0 3.150861 -1.611035 -1.211266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667095 0.1503922 0.1313943 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3306148723 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.2937014136 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373505917 A.U. after 10 cycles Convg = 0.7231D-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 6 0.000087534 0.000244073 0.000192542 2 8 0.000062148 -0.000148762 0.000028761 3 8 -0.000156323 -0.000036888 0.000127025 4 8 -0.000012014 -0.000055899 0.000055323 5 6 0.000030337 0.000070731 -0.000093573 6 1 0.000020981 0.000009738 0.000025082 7 6 -0.000050825 0.000010583 -0.000009567 8 1 0.000030747 -0.000038299 0.000079689 9 1 0.000031582 0.000034910 -0.000014677 10 6 0.000020148 -0.000061862 -0.000021794 11 1 -0.000005701 0.000051662 -0.000064518 12 8 0.000199873 -0.000015898 -0.000482991 13 1 -0.000127015 -0.000353153 0.000466063 14 1 -0.000144340 0.000079976 0.000041526 15 7 -0.000049275 0.000238611 -0.000291662 16 7 -0.000045598 0.000024747 -0.000073163 17 6 0.000010136 0.000048787 0.000039706 18 6 -0.000011916 -0.000031510 -0.000093038 19 1 0.000004439 0.000002968 0.000037979 20 1 0.000000805 0.000023574 0.000084933 21 6 -0.000029866 -0.000028827 -0.000003445 22 1 0.000018267 0.000018095 0.000000479 23 1 0.000005465 -0.000004177 -0.000023003 24 6 0.000010401 -0.000005998 -0.000019374 25 1 -0.000003326 -0.000002170 -0.000008049 26 1 -0.000005659 0.000012990 0.000001331 27 6 0.000013538 0.000025791 -0.000019049 28 1 0.000000446 -0.000006279 -0.000012821 29 1 -0.000007224 -0.000015018 0.000013529 30 6 0.000050592 -0.000042913 0.000011359 31 1 -0.000012393 -0.000009890 -0.000012157 32 1 -0.000014915 0.000015914 0.000008461 33 6 -0.000000938 0.000024804 0.000030497 34 1 -0.000002336 -0.000010058 -0.000013304 35 1 -0.000006755 -0.000014866 0.000010513 36 6 0.000014539 0.000023925 0.000016790 37 1 0.000001165 -0.000019285 -0.000000805 38 1 0.000008483 0.000001336 -0.000029724 39 6 -0.000018887 -0.000050613 0.000024392 40 1 0.000025591 0.000005893 -0.000032483 41 1 0.000025559 -0.000018798 0.000020294 42 6 -0.000010991 0.000117994 0.000024398 43 1 0.000035173 0.000059670 -0.000040948 44 1 -0.000038230 -0.000108253 -0.000058864 45 1 0.000066653 -0.000061773 0.000103729 46 1 -0.000020073 -0.000005584 -0.000025395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482991 RMS 0.000090774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000392632 RMS 0.000046056 Search for a local minimum. Step number 29 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.82D-06 DEPred=-3.16D-06 R= 8.92D-01 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.4669D+00 4.6862D-01 Trust test= 8.92D-01 RLast= 1.56D-01 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00017 0.00409 0.00491 0.00544 0.00561 Eigenvalues --- 0.00594 0.00662 0.00737 0.00812 0.00961 Eigenvalues --- 0.01102 0.01227 0.01392 0.01531 0.01741 Eigenvalues --- 0.01879 0.02256 0.02480 0.02699 0.03028 Eigenvalues --- 0.03483 0.03661 0.03719 0.03870 0.04440 Eigenvalues --- 0.04573 0.04670 0.04734 0.04754 0.04768 Eigenvalues --- 0.04899 0.05006 0.05130 0.05246 0.05373 Eigenvalues --- 0.05505 0.05675 0.05725 0.05745 0.05828 Eigenvalues --- 0.05912 0.06109 0.06244 0.06539 0.07224 Eigenvalues --- 0.07347 0.07747 0.07872 0.08155 0.08522 Eigenvalues --- 0.08601 0.08731 0.09063 0.09103 0.09125 Eigenvalues --- 0.09309 0.09329 0.09631 0.09820 0.10722 Eigenvalues --- 0.11707 0.11939 0.12196 0.12535 0.12718 Eigenvalues --- 0.12776 0.13785 0.14269 0.15988 0.16065 Eigenvalues --- 0.16191 0.16438 0.17053 0.17742 0.19492 Eigenvalues --- 0.19711 0.20404 0.20458 0.22001 0.22541 Eigenvalues --- 0.23450 0.24361 0.25588 0.26133 0.27426 Eigenvalues --- 0.27720 0.28804 0.28994 0.29085 0.29196 Eigenvalues --- 0.29688 0.29844 0.30367 0.31337 0.31692 Eigenvalues --- 0.33378 0.33801 0.33895 0.33901 0.33927 Eigenvalues --- 0.33938 0.33979 0.34081 0.34102 0.34135 Eigenvalues --- 0.34141 0.34149 0.34164 0.34205 0.34229 Eigenvalues --- 0.34241 0.34262 0.34287 0.34470 0.34507 Eigenvalues --- 0.34539 0.34592 0.34638 0.34695 0.34912 Eigenvalues --- 0.35865 0.36904 0.40302 0.41618 0.45317 Eigenvalues --- 0.49439 0.51680 0.54904 0.57717 0.61815 Eigenvalues --- 0.75673 0.881941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.27375250D-06. DIIS coeffs: 1.30825 -0.07633 -0.27568 -0.02836 0.07211 Iteration 1 RMS(Cart)= 0.00336852 RMS(Int)= 0.00002653 Iteration 2 RMS(Cart)= 0.00016746 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59325 0.00014 -0.00036 -0.00014 -0.00051 2.59274 R2 2.34181 -0.00005 0.00006 -0.00015 -0.00009 2.34172 R3 2.40260 -0.00026 0.00026 0.00006 0.00032 2.40293 R4 2.68852 -0.00012 0.00009 -0.00007 0.00002 2.68854 R5 1.85342 -0.00016 0.00003 -0.00012 -0.00009 1.85333 R6 2.71006 -0.00011 0.00038 -0.00009 0.00029 2.71034 R7 2.06518 -0.00002 -0.00001 -0.00005 -0.00006 2.06512 R8 2.89375 -0.00005 -0.00009 -0.00021 -0.00030 2.89345 R9 2.06756 -0.00003 -0.00003 -0.00010 -0.00014 2.06743 R10 2.07531 -0.00009 0.00006 -0.00016 -0.00009 2.07522 R11 2.07520 -0.00005 0.00004 -0.00008 -0.00004 2.07516 R12 2.89755 -0.00009 0.00011 -0.00020 -0.00009 2.89746 R13 2.08417 -0.00008 0.00005 -0.00016 -0.00011 2.08406 R14 2.87527 -0.00003 -0.00001 -0.00008 -0.00009 2.87518 R15 3.26903 -0.00021 -0.00161 -0.00545 -0.00706 3.26197 R16 3.31474 0.00001 0.00123 0.00042 0.00165 3.31639 R17 1.95984 0.00010 0.00006 0.00061 0.00067 1.96052 R18 2.49200 -0.00003 -0.00003 -0.00019 -0.00022 2.49179 R19 2.75326 -0.00004 0.00003 -0.00010 -0.00006 2.75320 R20 2.51058 -0.00002 0.00005 0.00010 0.00014 2.51072 R21 2.77839 0.00004 -0.00006 0.00002 -0.00004 2.77835 R22 2.77913 0.00000 -0.00006 -0.00005 -0.00011 2.77902 R23 2.84003 0.00000 -0.00005 0.00000 -0.00005 2.83998 R24 2.07201 -0.00003 0.00004 -0.00007 -0.00003 2.07197 R25 2.06327 -0.00002 0.00004 0.00000 0.00004 2.06331 R26 2.91137 -0.00002 -0.00005 -0.00005 -0.00010 2.91127 R27 2.06890 -0.00002 0.00002 -0.00004 -0.00001 2.06888 R28 2.07401 -0.00002 0.00001 -0.00003 -0.00001 2.07400 R29 2.89234 0.00000 0.00003 -0.00002 0.00001 2.89235 R30 2.07090 0.00000 0.00001 0.00000 0.00001 2.07091 R31 2.07667 -0.00001 0.00000 -0.00002 -0.00002 2.07666 R32 2.89194 0.00000 0.00001 -0.00004 -0.00003 2.89191 R33 2.07425 -0.00001 0.00002 -0.00001 0.00001 2.07426 R34 2.07087 -0.00001 0.00003 -0.00001 0.00002 2.07089 R35 2.89105 0.00000 0.00003 -0.00001 0.00002 2.89106 R36 2.06210 -0.00001 0.00002 -0.00001 0.00001 2.06212 R37 2.06934 -0.00002 0.00003 -0.00002 0.00002 2.06935 R38 2.06493 -0.00001 0.00003 0.00000 0.00003 2.06496 R39 2.07128 -0.00002 0.00002 -0.00003 -0.00002 2.07127 R40 2.87418 -0.00001 0.00002 0.00002 0.00004 2.87422 R41 2.06435 -0.00002 0.00002 -0.00003 0.00000 2.06434 R42 2.06983 -0.00003 0.00002 -0.00003 -0.00001 2.06982 R43 2.87332 0.00001 0.00001 0.00003 0.00004 2.87336 R44 2.06304 -0.00004 0.00003 -0.00004 -0.00001 2.06304 R45 2.07088 -0.00003 0.00003 -0.00003 0.00000 2.07088 R46 2.06940 -0.00008 0.00006 -0.00014 -0.00007 2.06932 R47 2.06928 -0.00013 0.00013 -0.00023 -0.00010 2.06918 R48 2.07273 -0.00013 0.00012 -0.00022 -0.00010 2.07263 A1 2.01053 -0.00002 0.00014 0.00013 0.00027 2.01080 A2 2.04863 0.00002 0.00009 -0.00001 0.00008 2.04871 A3 2.22400 0.00000 -0.00023 -0.00012 -0.00035 2.22365 A4 1.86949 -0.00003 -0.00011 0.00023 0.00012 1.86961 A5 2.10138 0.00008 -0.00013 0.00029 0.00016 2.10154 A6 1.81085 0.00001 -0.00002 0.00005 0.00002 1.81087 A7 1.99392 0.00000 -0.00024 -0.00021 -0.00044 1.99348 A8 1.91246 -0.00001 -0.00015 0.00003 -0.00012 1.91233 A9 1.90597 0.00000 0.00023 0.00009 0.00032 1.90630 A10 1.89291 -0.00001 0.00021 -0.00005 0.00016 1.89306 A11 1.94116 0.00001 0.00000 0.00010 0.00009 1.94126 A12 1.90714 0.00001 0.00018 -0.00001 0.00017 1.90731 A13 1.86311 0.00004 0.00003 0.00016 0.00020 1.86331 A14 2.04053 -0.00008 -0.00025 -0.00033 -0.00057 2.03996 A15 1.86261 -0.00001 0.00007 0.00001 0.00008 1.86270 A16 1.91265 0.00003 -0.00007 0.00014 0.00007 1.91272 A17 1.86901 0.00002 0.00006 0.00005 0.00011 1.86912 A18 1.97041 -0.00002 -0.00015 -0.00002 -0.00017 1.97024 A19 1.89910 0.00000 0.00005 -0.00017 -0.00013 1.89897 A20 1.87068 -0.00002 0.00007 0.00006 0.00013 1.87081 A21 1.88390 0.00000 -0.00005 0.00004 0.00000 1.88390 A22 1.94148 0.00005 0.00004 0.00003 0.00007 1.94155 A23 1.89690 0.00000 0.00005 0.00006 0.00011 1.89701 A24 1.98165 0.00023 0.00050 0.00045 0.00095 1.98260 A25 3.01372 0.00039 0.00138 0.00263 0.00401 3.01773 A26 2.06202 -0.00003 0.00016 0.00001 0.00017 2.06220 A27 2.06421 0.00006 -0.00008 0.00012 0.00004 2.06425 A28 2.15535 -0.00002 -0.00008 -0.00017 -0.00025 2.15509 A29 2.12641 -0.00001 -0.00002 0.00003 0.00000 2.12642 A30 2.11763 -0.00001 0.00009 -0.00005 0.00004 2.11767 A31 2.03885 0.00002 -0.00005 0.00001 -0.00004 2.03882 A32 2.12605 0.00003 0.00001 0.00015 0.00016 2.12621 A33 2.05047 -0.00004 0.00007 -0.00026 -0.00019 2.05029 A34 2.10624 0.00000 -0.00008 0.00011 0.00002 2.10626 A35 1.90632 0.00000 -0.00017 0.00007 -0.00010 1.90622 A36 1.87431 -0.00001 -0.00002 -0.00036 -0.00037 1.87394 A37 1.96983 0.00002 -0.00005 0.00017 0.00012 1.96995 A38 1.85967 0.00004 -0.00036 0.00024 -0.00012 1.85955 A39 1.92531 -0.00002 -0.00007 -0.00001 -0.00007 1.92524 A40 1.92449 -0.00002 0.00064 -0.00011 0.00053 1.92501 A41 1.87348 0.00000 0.00009 -0.00002 0.00007 1.87355 A42 1.90570 0.00000 0.00010 0.00001 0.00011 1.90581 A43 1.99572 0.00000 -0.00024 0.00002 -0.00022 1.99550 A44 1.86052 0.00000 -0.00001 0.00001 0.00000 1.86052 A45 1.89704 0.00000 0.00004 -0.00001 0.00003 1.89707 A46 1.92587 0.00000 0.00003 -0.00001 0.00002 1.92589 A47 1.89847 -0.00001 0.00013 0.00004 0.00017 1.89864 A48 1.89580 0.00001 -0.00005 0.00002 -0.00003 1.89577 A49 2.00766 0.00000 0.00008 -0.00004 0.00004 2.00770 A50 1.85866 0.00000 -0.00004 -0.00001 -0.00005 1.85861 A51 1.90185 0.00000 -0.00014 -0.00004 -0.00017 1.90168 A52 1.89576 0.00000 0.00001 0.00002 0.00003 1.89579 A53 1.93178 0.00000 0.00003 -0.00001 0.00002 1.93180 A54 1.89820 -0.00001 -0.00005 -0.00001 -0.00007 1.89813 A55 1.98550 0.00000 0.00030 -0.00003 0.00027 1.98577 A56 1.86506 0.00000 0.00001 0.00000 0.00000 1.86506 A57 1.89723 0.00000 -0.00012 0.00000 -0.00011 1.89711 A58 1.88166 0.00002 -0.00019 0.00006 -0.00013 1.88153 A59 1.97854 0.00001 0.00000 0.00011 0.00011 1.97864 A60 1.84804 0.00000 0.00002 0.00006 0.00007 1.84811 A61 1.90865 -0.00002 0.00014 -0.00010 0.00003 1.90868 A62 1.92667 0.00000 -0.00023 0.00000 -0.00023 1.92644 A63 1.93627 0.00001 0.00003 -0.00002 0.00001 1.93628 A64 1.86004 0.00000 0.00005 -0.00005 0.00001 1.86004 A65 1.87424 0.00000 0.00000 -0.00002 -0.00003 1.87422 A66 1.89633 0.00000 0.00005 0.00007 0.00012 1.89645 A67 1.94085 -0.00001 0.00010 0.00001 0.00011 1.94096 A68 1.88629 0.00000 -0.00004 -0.00004 -0.00008 1.88620 A69 1.92296 0.00001 -0.00009 0.00006 -0.00003 1.92292 A70 1.94105 0.00000 -0.00001 -0.00007 -0.00009 1.94096 A71 1.90811 0.00000 -0.00008 0.00005 -0.00003 1.90808 A72 1.91675 0.00000 0.00004 -0.00008 -0.00005 1.91670 A73 1.91299 0.00000 0.00003 -0.00002 0.00001 1.91300 A74 1.88607 0.00000 -0.00003 0.00001 -0.00001 1.88605 A75 1.92725 0.00001 0.00006 0.00001 0.00007 1.92732 A76 1.91250 0.00000 -0.00003 0.00004 0.00001 1.91252 A77 1.90023 0.00002 0.00004 0.00008 0.00011 1.90034 A78 1.87983 -0.00001 -0.00001 -0.00002 -0.00003 1.87980 A79 1.90965 0.00000 -0.00003 -0.00002 -0.00005 1.90961 A80 1.94773 0.00001 0.00005 0.00014 0.00019 1.94792 A81 1.93773 -0.00002 -0.00001 -0.00011 -0.00011 1.93762 A82 1.88754 0.00000 -0.00004 -0.00008 -0.00011 1.88743 A83 1.93431 0.00004 -0.00008 0.00010 0.00001 1.93432 A84 1.92509 0.00000 0.00004 0.00000 0.00004 1.92513 A85 1.92697 -0.00003 0.00009 -0.00007 0.00003 1.92699 A86 1.89154 -0.00001 -0.00003 0.00001 -0.00002 1.89152 A87 1.89253 -0.00001 0.00005 -0.00007 -0.00002 1.89251 A88 1.89232 0.00002 -0.00007 0.00003 -0.00004 1.89227 D1 3.01747 -0.00003 -0.00265 -0.00061 -0.00326 3.01421 D2 -0.13142 0.00003 -0.00285 -0.00012 -0.00297 -0.13438 D3 -3.02994 0.00001 -0.00056 -0.00148 -0.00204 -3.03198 D4 0.10335 0.00008 -0.00079 -0.00092 -0.00171 0.10164 D5 -1.08713 0.00002 -0.00065 -0.00018 -0.00082 -1.08796 D6 1.00390 0.00000 -0.00077 -0.00025 -0.00102 1.00288 D7 3.05220 -0.00001 -0.00065 -0.00024 -0.00089 3.05131 D8 -2.53079 0.00003 0.00215 0.00132 0.00348 -2.52732 D9 1.67908 0.00002 0.00201 0.00129 0.00330 1.68239 D10 -0.51223 0.00001 0.00231 0.00130 0.00362 -0.50862 D11 0.58838 0.00000 0.00007 0.00015 0.00022 0.58860 D12 2.59646 0.00001 0.00026 0.00025 0.00051 2.59697 D13 -1.59595 0.00001 0.00020 0.00023 0.00043 -1.59552 D14 -1.43021 -0.00001 0.00008 0.00016 0.00024 -1.42997 D15 0.57788 0.00000 0.00027 0.00025 0.00053 0.57840 D16 2.66865 0.00000 0.00022 0.00023 0.00045 2.66910 D17 2.76452 0.00000 -0.00032 0.00010 -0.00022 2.76430 D18 -1.51058 0.00001 -0.00013 0.00020 0.00007 -1.51052 D19 0.58019 0.00001 -0.00019 0.00018 -0.00001 0.58018 D20 1.17851 -0.00002 0.00032 -0.00131 -0.00098 1.17752 D21 -0.92125 0.00000 0.00039 -0.00111 -0.00072 -0.92197 D22 -3.00080 -0.00003 0.00034 -0.00122 -0.00088 -3.00169 D23 -1.00305 0.00000 0.00033 -0.00115 -0.00082 -1.00387 D24 -3.10281 0.00002 0.00040 -0.00096 -0.00055 -3.10336 D25 1.10083 -0.00001 0.00035 -0.00107 -0.00072 1.10011 D26 -3.01705 -0.00001 0.00025 -0.00126 -0.00101 -3.01806 D27 1.16638 0.00001 0.00032 -0.00107 -0.00075 1.16563 D28 -0.91317 -0.00002 0.00027 -0.00118 -0.00091 -0.91409 D29 -3.07082 -0.00001 -0.00056 -0.00028 -0.00084 -3.07167 D30 -0.97600 0.00000 -0.00063 -0.00021 -0.00083 -0.97683 D31 1.11507 0.00000 -0.00063 -0.00021 -0.00084 1.11423 D32 1.05069 0.00001 -0.00045 -0.00031 -0.00077 1.04993 D33 -3.13767 0.00001 -0.00051 -0.00024 -0.00075 -3.13842 D34 -1.04660 0.00001 -0.00052 -0.00024 -0.00077 -1.04737 D35 -1.02108 -0.00002 -0.00045 -0.00042 -0.00087 -1.02195 D36 1.07375 -0.00001 -0.00051 -0.00035 -0.00086 1.07289 D37 -3.11837 -0.00001 -0.00052 -0.00035 -0.00087 -3.11924 D38 3.02491 -0.00010 -0.01028 -0.01081 -0.02109 3.00382 D39 2.01777 -0.00003 0.01589 0.00411 0.02000 2.03777 D40 -1.06509 -0.00002 0.01588 0.00474 0.02062 -1.04447 D41 -3.08419 -0.00001 0.00082 0.00022 0.00104 -3.08315 D42 0.02642 -0.00001 0.00069 0.00018 0.00087 0.02729 D43 -0.00462 -0.00002 0.00082 -0.00043 0.00039 -0.00423 D44 3.10598 -0.00002 0.00070 -0.00047 0.00022 3.10621 D45 2.57332 0.00000 -0.00063 -0.00067 -0.00130 2.57202 D46 0.45861 -0.00001 -0.00070 -0.00087 -0.00157 0.45704 D47 -1.58928 -0.00001 -0.00064 -0.00076 -0.00140 -1.59068 D48 -0.50617 0.00001 -0.00065 -0.00001 -0.00065 -0.50683 D49 -2.62088 0.00000 -0.00072 -0.00021 -0.00093 -2.62181 D50 1.61441 0.00000 -0.00065 -0.00010 -0.00075 1.61366 D51 -3.09783 0.00000 0.00017 0.00027 0.00044 -3.09739 D52 0.07573 0.00000 0.00030 0.00032 0.00062 0.07635 D53 0.07030 0.00001 -0.00030 0.00074 0.00045 0.07075 D54 -3.03932 0.00002 -0.00017 0.00079 0.00062 -3.03870 D55 -1.23970 0.00001 -0.00005 0.00007 0.00002 -1.23968 D56 2.92874 0.00000 0.00023 -0.00003 0.00020 2.92894 D57 0.93078 0.00001 0.00009 0.00005 0.00014 0.93092 D58 1.87649 -0.00001 0.00040 -0.00038 0.00002 1.87651 D59 -0.23825 -0.00001 0.00068 -0.00048 0.00019 -0.23805 D60 -2.23621 0.00000 0.00054 -0.00041 0.00014 -2.23607 D61 2.49602 0.00000 -0.00035 -0.00053 -0.00088 2.49514 D62 -1.75089 0.00000 -0.00038 -0.00055 -0.00093 -1.75182 D63 0.39103 0.00000 -0.00030 -0.00059 -0.00089 0.39014 D64 -0.62031 0.00001 -0.00080 -0.00007 -0.00087 -0.62118 D65 1.41597 0.00001 -0.00082 -0.00010 -0.00092 1.41504 D66 -2.72530 0.00001 -0.00074 -0.00014 -0.00088 -2.72618 D67 2.14677 0.00000 0.00062 -0.00066 -0.00004 2.14672 D68 0.13661 -0.00004 0.00114 -0.00078 0.00035 0.13696 D69 -1.98803 -0.00001 0.00038 -0.00050 -0.00013 -1.98815 D70 -1.02544 0.00000 0.00049 -0.00070 -0.00020 -1.02565 D71 -3.03560 -0.00004 0.00101 -0.00082 0.00019 -3.03541 D72 1.12295 -0.00001 0.00025 -0.00054 -0.00029 1.12266 D73 2.77254 0.00000 -0.00039 0.00016 -0.00023 2.77230 D74 0.76214 0.00000 -0.00048 0.00015 -0.00033 0.76181 D75 -1.40487 0.00000 -0.00043 0.00014 -0.00028 -1.40515 D76 -1.37285 0.00000 -0.00069 0.00036 -0.00033 -1.37319 D77 2.89993 0.00000 -0.00078 0.00035 -0.00042 2.89951 D78 0.73292 0.00000 -0.00073 0.00035 -0.00038 0.73254 D79 0.67647 0.00002 -0.00079 0.00058 -0.00021 0.67626 D80 -1.33393 0.00002 -0.00087 0.00057 -0.00030 -1.33423 D81 2.78225 0.00002 -0.00082 0.00057 -0.00026 2.78199 D82 -3.09070 0.00000 -0.00015 0.00025 0.00010 -3.09060 D83 -1.07434 0.00000 -0.00016 0.00028 0.00011 -1.07423 D84 1.05407 0.00000 -0.00013 0.00030 0.00016 1.05424 D85 -0.99805 0.00000 -0.00016 0.00023 0.00007 -0.99798 D86 1.01831 0.00001 -0.00017 0.00026 0.00009 1.01840 D87 -3.13646 0.00001 -0.00014 0.00028 0.00014 -3.13632 D88 1.03628 0.00000 -0.00013 0.00023 0.00009 1.03638 D89 3.05264 0.00000 -0.00014 0.00025 0.00011 3.05275 D90 -1.10213 0.00000 -0.00011 0.00027 0.00016 -1.10197 D91 1.12068 0.00000 0.00055 -0.00028 0.00027 1.12095 D92 -3.11865 -0.00001 0.00055 -0.00030 0.00025 -3.11839 D93 -1.02139 0.00000 0.00046 -0.00025 0.00021 -1.02118 D94 -1.01592 0.00000 0.00043 -0.00027 0.00016 -1.01576 D95 1.02794 -0.00001 0.00043 -0.00029 0.00013 1.02808 D96 3.12520 0.00000 0.00034 -0.00024 0.00009 3.12529 D97 -3.03407 0.00000 0.00055 -0.00026 0.00029 -3.03378 D98 -0.99021 -0.00001 0.00055 -0.00028 0.00027 -0.98994 D99 1.10705 0.00000 0.00046 -0.00023 0.00023 1.10728 D100 1.39549 0.00000 -0.00047 -0.00007 -0.00054 1.39495 D101 -2.81780 0.00000 -0.00061 0.00008 -0.00054 -2.81834 D102 -0.75993 0.00001 -0.00067 0.00000 -0.00067 -0.76060 D103 -0.76542 0.00000 -0.00063 -0.00003 -0.00066 -0.76609 D104 1.30447 0.00000 -0.00078 0.00011 -0.00067 1.30380 D105 -2.92084 0.00001 -0.00084 0.00004 -0.00080 -2.92164 D106 -2.78114 -0.00001 -0.00048 -0.00006 -0.00054 -2.78168 D107 -0.71124 0.00000 -0.00063 0.00008 -0.00054 -0.71179 D108 1.34663 0.00000 -0.00068 0.00001 -0.00067 1.34596 D109 -2.98772 0.00000 0.00039 0.00019 0.00058 -2.98714 D110 1.22891 0.00000 0.00044 0.00020 0.00064 1.22955 D111 -0.87303 0.00001 0.00044 0.00021 0.00065 -0.87238 D112 1.21943 0.00000 0.00039 0.00018 0.00056 1.21999 D113 -0.84713 0.00000 0.00044 0.00018 0.00063 -0.84650 D114 -2.94906 0.00001 0.00044 0.00020 0.00063 -2.94843 D115 -0.87178 0.00000 0.00051 0.00024 0.00074 -0.87103 D116 -2.93833 0.00000 0.00056 0.00024 0.00081 -2.93753 D117 1.24292 0.00000 0.00056 0.00026 0.00082 1.24373 D118 0.91349 0.00000 0.00001 0.00013 0.00014 0.91363 D119 2.98612 0.00001 0.00005 0.00024 0.00029 2.98641 D120 -1.18988 0.00001 0.00003 0.00017 0.00020 -1.18969 D121 3.01659 0.00000 -0.00003 0.00018 0.00015 3.01675 D122 -1.19396 0.00001 0.00001 0.00029 0.00030 -1.19366 D123 0.91322 0.00000 -0.00001 0.00022 0.00021 0.91343 D124 -1.19102 0.00001 -0.00004 0.00022 0.00019 -1.19083 D125 0.88161 0.00001 0.00000 0.00034 0.00034 0.88195 D126 2.98879 0.00001 -0.00002 0.00026 0.00024 2.98903 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014622 0.001800 NO RMS Displacement 0.003519 0.001200 NO Predicted change in Energy=-2.454343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827202 -1.133641 -1.289782 2 8 0 -3.432415 1.071286 0.470674 3 8 0 -3.045256 -1.764972 -1.304022 4 8 0 -1.241816 -1.091359 -2.381165 5 6 0 -3.747130 -2.016165 -0.078725 6 1 0 -4.237919 -2.976953 -0.252665 7 6 0 -4.805366 -0.964597 0.265876 8 1 0 -5.256497 -0.586765 -0.661311 9 1 0 -5.601242 -1.484568 0.815508 10 6 0 -4.353464 0.214621 1.135440 11 1 0 -3.870199 -0.194684 2.038311 12 8 0 -1.429163 -0.655648 -0.180735 13 1 0 0.026773 0.263002 -0.307038 14 1 0 -2.634289 0.537537 0.270774 15 7 0 0.882272 0.848039 -0.260368 16 7 0 3.193790 0.923601 -0.311865 17 6 0 2.049814 0.257023 -0.422379 18 6 0 2.046677 -1.220136 -0.699070 19 1 0 2.571829 -1.411762 -1.642298 20 1 0 1.008513 -1.520401 -0.854659 21 6 0 2.676207 -2.044040 0.440342 22 1 0 2.301499 -3.068563 0.347888 23 1 0 2.313720 -1.663354 1.403783 24 6 0 4.206304 -2.077887 0.423207 25 1 0 4.554028 -2.726675 1.235065 26 1 0 4.536404 -2.546995 -0.514129 27 6 0 4.885688 -0.712698 0.552102 28 1 0 4.666008 -0.260918 1.528050 29 1 0 5.971416 -0.853518 0.504203 30 6 0 4.493537 0.277561 -0.546147 31 1 0 5.222970 1.086946 -0.606098 32 1 0 4.485497 -0.208959 -1.527156 33 6 0 3.218597 2.339593 0.084364 34 1 0 4.095165 2.485365 0.720318 35 1 0 3.345175 2.953217 -0.814973 36 6 0 1.954170 2.722278 0.838112 37 1 0 1.931025 3.805326 0.978879 38 1 0 1.954357 2.251217 1.826943 39 6 0 0.734519 2.262727 0.055019 40 1 0 -0.183026 2.379527 0.634935 41 1 0 0.625961 2.833623 -0.874072 42 6 0 -5.536869 1.070765 1.561432 43 1 0 -6.253625 0.482262 2.143699 44 1 0 -5.196774 1.909120 2.178227 45 1 0 -6.053039 1.474575 0.681968 46 1 0 -3.028350 -2.136926 0.737170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.246170 0.000000 3 O 1.372018 3.368055 0.000000 4 O 1.239186 4.196278 2.205989 0.000000 5 C 2.435494 3.151704 1.434253 3.526060 0.000000 6 H 3.207018 4.190500 1.999174 4.130691 1.092814 7 C 3.364239 2.464093 2.490616 4.440922 1.531145 8 H 3.529039 2.712526 2.586666 4.396610 2.158883 9 H 4.335755 3.369734 3.332282 5.420141 2.126023 10 C 3.752534 1.422716 3.403112 4.873854 2.611176 11 H 4.016427 2.061995 3.783851 5.219598 2.795493 12 O 1.271573 2.723904 2.259232 2.250963 2.689681 13 H 2.520640 3.636502 3.813662 2.783095 4.414643 14 H 2.424781 0.980741 2.819650 3.409555 2.807483 15 N 3.511126 4.381871 4.831409 3.573625 5.446836 16 N 5.513523 6.673887 6.865748 5.293077 7.541416 17 C 4.209227 5.613858 5.552071 4.060764 6.236188 18 C 3.919613 6.053046 5.156607 3.695973 5.881046 19 H 4.421888 6.832359 5.638335 3.897752 6.537531 20 H 2.894857 5.309915 4.085925 2.752867 4.843966 21 C 4.909465 6.857218 5.987973 4.921322 6.444336 22 H 4.844798 7.073274 5.745951 4.890005 6.154305 23 H 4.968212 6.431720 6.005094 5.224447 6.249497 24 C 6.342644 8.262540 7.460989 6.206428 7.969496 25 H 7.045049 8.876491 8.069756 7.024471 8.434460 26 H 6.564655 8.807036 7.662706 6.244400 8.311938 27 C 6.973710 8.507648 8.212938 6.803951 8.753430 28 H 7.131873 8.275100 8.351431 7.132600 8.743199 29 H 8.007204 9.598856 9.241256 7.772557 9.805188 30 C 6.518913 8.030233 7.847274 6.175395 8.566694 31 H 7.423164 8.722120 8.774058 7.049067 9.506320 32 H 6.384478 8.265814 7.693062 5.857480 8.552199 33 C 6.277876 6.781873 7.616490 6.143741 8.217091 34 H 7.225798 7.663316 8.552715 7.134110 9.077656 35 H 6.609187 7.150544 7.958523 6.312847 8.691238 36 C 5.804725 5.645891 7.051129 5.926374 7.469823 37 H 6.607912 6.041502 7.810456 6.733078 8.200593 38 H 5.955790 5.678822 7.136445 6.252720 7.372182 39 C 4.461640 4.353808 5.688238 4.592471 6.197741 40 H 4.330151 3.506709 5.397109 4.718575 5.703881 41 H 4.682949 4.624348 5.899980 4.600587 6.578522 42 C 5.172084 2.370333 4.739237 6.218226 3.927138 43 H 5.830365 3.332445 5.218283 6.933175 4.178973 44 H 5.713098 2.594352 5.500367 6.740372 4.754277 45 H 5.343060 2.659879 4.846193 6.254172 4.252191 46 H 2.560834 3.244520 2.074874 3.742850 1.094035 6 7 8 9 10 6 H 0.000000 7 C 2.154172 0.000000 8 H 2.630112 1.098159 0.000000 9 H 2.286232 1.098127 1.762354 0.000000 10 C 3.482288 1.533268 2.164718 2.132264 0.000000 11 H 3.622818 2.146818 3.059985 2.481039 1.102838 12 O 3.644549 3.419598 3.858002 4.368735 3.322833 13 H 5.356105 5.018446 5.362887 5.999055 4.611893 14 H 3.898366 2.640077 3.001469 3.631591 1.951278 15 N 6.391164 5.992646 6.316954 6.973845 5.455496 16 N 8.393338 8.239270 8.591314 9.188190 7.717408 17 C 7.072693 6.997109 7.358753 7.943812 6.590187 18 C 6.540782 6.924371 7.330685 7.800932 6.810709 19 H 7.124154 7.633091 7.932569 8.534939 7.636794 20 H 5.478046 5.946907 6.337146 6.817595 5.976755 21 C 7.011114 7.561056 8.140337 8.304812 7.416264 22 H 6.567575 7.412215 8.018798 8.073477 7.462444 23 H 6.884282 7.243237 7.920344 7.938806 6.931821 24 C 8.518804 9.081540 9.640759 9.833305 8.890022 25 H 8.920444 9.573009 10.218702 10.239549 9.381075 26 H 8.788741 9.506895 9.988247 10.279521 9.453960 27 C 9.434761 9.698552 10.215291 10.518596 9.303878 28 H 9.477748 9.580980 10.166395 10.364432 9.040529 29 H 10.455255 10.779989 11.291396 11.594031 10.399160 30 C 9.322891 9.416577 9.788947 10.337492 9.005616 31 H 10.302845 10.273105 10.612427 11.215936 9.772512 32 H 9.240352 9.492423 9.787690 10.433482 9.240999 33 C 9.163999 8.679551 8.997046 9.640972 7.934506 34 H 10.011189 9.556579 9.939843 10.478060 8.758307 35 H 9.642947 9.107624 9.302895 10.118833 8.400778 36 C 8.486047 7.720870 8.074142 8.647677 6.794336 37 H 9.250507 8.284896 8.581443 9.205689 7.239646 38 H 8.366768 7.646714 8.138917 8.489179 6.664421 39 C 7.230080 6.414858 6.672707 7.400164 5.590136 40 H 6.776568 5.717115 6.018244 6.657395 4.725450 41 H 7.603043 6.724973 6.807910 7.763988 5.974277 42 C 4.621930 2.521162 2.786862 2.662757 1.521479 43 H 4.666026 2.777962 3.163094 2.461324 2.167679 44 H 5.540969 3.473979 3.781002 3.679363 2.160996 45 H 4.897377 2.771170 2.586117 2.996412 2.163718 46 H 1.774394 2.180426 3.053422 2.655462 2.728428 11 12 13 14 15 11 H 0.000000 12 O 3.330963 0.000000 13 H 4.571273 1.726158 0.000000 14 H 2.277677 1.754958 2.736876 0.000000 15 N 5.381188 2.758650 1.037461 3.569976 0.000000 16 N 7.528203 4.887015 3.235183 5.869840 2.313326 17 C 6.426943 3.604808 2.026334 4.743413 1.318598 18 C 6.599564 3.559324 2.536414 5.093276 2.413637 19 H 7.518503 4.326178 3.326419 5.879054 3.141820 20 H 5.824830 2.672871 2.108134 4.332634 2.445123 21 C 6.987779 4.378063 3.591729 5.907170 3.474668 22 H 7.014740 4.474310 4.086885 6.113257 4.209983 23 H 6.387525 4.187523 3.444979 5.532669 3.335496 24 C 8.448960 5.843458 4.845771 7.325121 4.480793 25 H 8.833108 6.487852 5.640238 7.953417 5.338229 26 H 9.095015 6.267084 5.317494 7.845333 4.994330 27 C 8.896220 6.357488 5.029828 7.628387 4.373025 28 H 8.551702 6.342466 5.016427 7.450679 4.329536 29 H 9.982232 7.434842 6.102746 8.720533 5.420263 30 C 8.766671 6.006894 4.473182 7.179195 3.667198 31 H 9.556213 6.889735 5.269610 7.925104 4.360994 32 H 9.084626 6.082400 4.646682 7.381136 3.962982 33 C 7.777629 5.535650 3.827946 6.126862 2.793204 34 H 8.506868 6.418416 4.748281 7.020091 3.737013 35 H 8.373300 6.018345 4.301982 6.539751 3.287134 36 C 6.623627 4.888290 3.327803 5.113602 2.422478 37 H 7.125776 5.704021 4.222300 5.658794 3.373598 38 H 6.320804 4.891712 3.496062 5.139458 2.734071 39 C 5.583525 3.640607 2.151951 3.791003 1.456930 40 H 4.710762 3.380897 2.326158 3.087755 2.069272 41 H 6.153704 4.108438 2.699749 4.148724 2.094009 42 C 2.146290 4.784234 5.924338 3.221040 6.676372 43 H 2.479936 5.474785 6.745191 4.075598 7.538857 44 H 2.491057 5.132019 6.014290 3.476484 6.635318 45 H 3.064454 5.163558 6.277751 3.568609 7.027025 46 H 2.484750 2.365192 4.022910 2.743276 5.019767 16 17 18 19 20 16 N 0.000000 17 C 1.328617 0.000000 18 C 2.461992 1.502852 0.000000 19 H 2.758770 2.132028 1.096441 0.000000 20 H 3.323132 2.104854 1.091857 1.753891 0.000000 21 C 3.104932 2.536050 1.540580 2.179005 2.175414 22 H 4.143529 3.422891 2.139566 2.603634 2.348348 23 H 3.226501 2.663149 2.165582 3.067332 2.612386 24 C 3.251837 3.288962 2.580549 2.716900 3.488495 25 H 4.191391 4.233281 3.506758 3.733273 4.288674 26 H 3.726736 3.748875 2.827278 2.533984 3.689969 27 C 2.507276 3.151533 3.143709 3.264663 4.202838 28 H 2.637385 3.304075 3.569462 3.970030 4.543223 29 H 3.396959 4.179812 4.121390 4.059101 5.188608 30 C 1.470237 2.446942 2.872908 2.783580 3.933603 31 H 2.056898 3.285034 3.926844 3.787586 4.962025 32 H 2.104313 2.714816 2.766956 2.263210 3.776447 33 C 1.470594 2.441299 3.828686 4.179993 4.545965 34 H 2.077735 3.233377 4.465613 4.805217 5.296616 35 H 2.096516 3.016879 4.372231 4.509499 5.047260 36 C 2.468672 2.770464 4.232507 4.860476 4.664770 37 H 3.400725 3.816817 5.299448 5.873602 5.707562 38 H 2.805932 3.007553 4.294130 5.082747 4.723422 39 C 2.824159 2.445559 3.797465 4.445050 3.900596 40 H 3.797240 3.257071 4.439450 5.210460 4.341440 41 H 3.249308 2.978296 4.299072 4.732850 4.370841 42 C 8.930582 7.883872 8.238220 9.065197 7.442692 43 H 9.771296 8.693825 8.937255 9.788245 8.107988 44 H 8.807574 7.874364 8.398730 9.272316 7.711394 45 H 9.316390 8.267904 8.647204 9.387305 7.822827 46 H 7.013011 5.732651 5.353428 6.127784 4.382954 21 22 23 24 25 21 C 0.000000 22 H 1.094807 0.000000 23 H 1.097513 1.757747 0.000000 24 C 1.530568 2.148347 2.171460 0.000000 25 H 2.150300 2.444966 2.485578 1.095879 0.000000 26 H 2.150422 2.451511 3.065865 1.098921 1.758486 27 C 2.582009 3.502833 2.871259 1.530332 2.152334 28 H 2.884778 3.855718 2.741447 2.175634 2.485626 29 H 3.504259 4.289423 3.852768 2.149712 2.460054 30 C 3.108968 4.098887 3.510125 2.563257 3.493109 31 H 4.169426 5.168495 4.479677 3.479834 4.287315 32 H 3.242237 4.057459 3.927121 2.715650 3.738108 33 C 4.431382 5.491691 4.310830 4.539219 5.364193 34 H 4.754718 5.848253 4.566459 4.574265 5.257460 35 H 5.195760 6.221202 5.224893 5.252299 6.158341 36 C 4.837081 5.821925 4.436556 5.318443 6.050449 37 H 5.921182 6.912724 5.498496 6.332287 7.043636 38 H 4.570882 5.532465 3.953742 5.077684 5.646948 39 C 4.739923 5.564518 4.441526 5.570438 6.393379 40 H 5.270771 5.994744 4.813497 6.259360 6.990933 41 H 5.451861 6.255911 5.316009 6.214879 7.127067 42 C 8.855138 8.946885 8.314566 10.302378 10.786718 43 H 9.435334 9.435224 8.862875 10.905255 11.310538 44 H 8.979506 9.184311 8.352835 10.363117 10.837818 45 H 9.414816 9.515778 8.964947 10.860067 11.422184 46 H 5.713029 5.424646 5.404290 7.241704 7.621559 26 27 28 29 30 26 H 0.000000 27 C 2.150230 0.000000 28 H 3.068133 1.097652 0.000000 29 H 2.442156 1.095869 1.761683 0.000000 30 C 2.825062 1.529884 2.149883 2.136985 0.000000 31 H 3.699373 2.166542 2.584866 2.357613 1.091225 32 H 2.548574 2.176515 3.060975 2.598044 1.095054 33 C 5.096425 3.509196 3.307852 4.236772 2.504993 34 H 5.200307 3.298611 2.918966 3.836035 2.576244 35 H 5.635767 4.204880 4.191065 4.809221 2.924062 36 C 6.021771 4.524894 4.090176 5.388514 3.786978 37 H 7.026311 5.415230 4.931132 6.185055 4.619231 38 H 5.930465 4.359211 3.708532 5.246502 3.996787 39 C 6.157247 5.131516 4.898491 6.110470 4.293309 40 H 6.918380 5.938062 5.593097 6.953188 5.261507 41 H 6.661244 5.723254 5.627464 6.638414 4.647486 42 C 10.902613 10.622109 10.289470 11.715854 10.280083 43 H 11.518037 11.315716 10.962196 12.406607 11.080554 44 H 11.038138 10.543920 10.119598 11.625962 10.197368 45 H 11.390346 11.156020 10.891545 12.249046 10.685100 46 H 7.678503 8.043300 7.959149 9.093800 8.003463 31 32 33 34 35 31 H 0.000000 32 H 1.752594 0.000000 33 C 2.462392 3.270650 0.000000 34 H 2.233136 3.530280 1.092730 0.000000 35 H 2.655694 3.436117 1.096068 1.771578 0.000000 36 C 3.930027 4.538090 1.520974 2.157282 2.172768 37 H 4.553970 5.377734 2.146246 2.548068 2.437994 38 H 4.237812 4.869201 2.154692 2.421261 3.067067 39 C 4.686761 4.762599 2.485440 3.433094 2.837109 40 H 5.695237 5.759341 3.446123 4.280352 3.857403 41 H 4.924955 4.957806 2.807922 3.833893 2.722484 42 C 10.976001 10.565268 8.969384 9.771625 9.385182 43 H 11.816906 11.370212 9.869830 10.636537 10.343903 44 H 10.816631 10.581233 8.682629 9.423253 9.111217 45 H 11.355957 10.898406 9.331057 10.198491 9.630869 46 H 8.960023 8.080973 7.712958 8.491780 8.303043 36 37 38 39 40 36 C 0.000000 37 H 1.092402 0.000000 38 H 1.095301 1.770597 0.000000 39 C 1.520517 2.159804 2.151244 0.000000 40 H 2.174021 2.573016 2.450663 1.091711 0.000000 41 H 2.169818 2.465933 3.065830 1.095864 1.771374 42 C 7.704957 7.974123 7.588309 6.558991 5.588818 43 H 8.607563 8.909998 8.402411 7.507783 6.536678 44 H 7.320733 7.472587 7.167922 6.309777 5.266944 45 H 8.105340 8.322610 8.126040 6.861865 5.939546 46 H 6.960428 7.743654 6.728356 5.829362 5.338977 41 42 43 44 45 41 H 0.000000 42 C 6.857100 0.000000 43 H 7.871757 1.095039 0.000000 44 H 6.638936 1.094961 1.775965 0.000000 45 H 6.991231 1.096791 1.778083 1.777866 0.000000 46 H 6.376241 4.154679 4.386441 4.811360 4.711128 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834899 -1.287754 0.968145 2 8 0 3.370279 1.397837 -0.015638 3 8 0 3.084260 -1.843284 0.854492 4 8 0 1.216060 -1.586848 1.999243 5 6 0 3.834590 -1.700459 -0.359463 6 1 0 4.371100 -2.648532 -0.446399 7 6 0 4.844327 -0.549575 -0.342025 8 1 0 5.246812 -0.435663 0.673348 9 1 0 5.682984 -0.854401 -0.982039 10 6 0 4.355429 0.809462 -0.856718 11 1 0 3.921849 0.657053 -1.859230 12 8 0 1.444648 -0.528265 0.025924 13 1 0 -0.061793 0.251399 0.345895 14 1 0 2.596525 0.795223 -0.012007 15 7 0 -0.945831 0.787620 0.431147 16 7 0 -3.258571 0.745367 0.400769 17 6 0 -2.084094 0.125197 0.365937 18 6 0 -2.009516 -1.367495 0.208221 19 1 0 -2.551241 -1.845098 1.033213 20 1 0 -0.961731 -1.654772 0.316718 21 6 0 -2.559737 -1.854729 -1.145754 22 1 0 -2.133242 -2.845316 -1.334011 23 1 0 -2.189962 -1.197456 -1.943121 24 6 0 -4.085621 -1.958047 -1.206087 25 1 0 -4.373699 -2.359924 -2.184073 26 1 0 -4.417532 -2.690996 -0.457590 27 6 0 -4.833503 -0.644205 -0.968577 28 1 0 -4.609727 0.078523 -1.763831 29 1 0 -5.911002 -0.839551 -1.010603 30 6 0 -4.527961 0.003788 0.383197 31 1 0 -5.301420 0.729370 0.640226 32 1 0 -4.522725 -0.743809 1.183332 33 6 0 -3.347946 2.213032 0.425613 34 1 0 -4.211904 2.497815 -0.179807 35 1 0 -3.533965 2.535618 1.456487 36 6 0 -2.084248 2.850739 -0.130945 37 1 0 -2.115369 3.928389 0.045250 38 1 0 -2.029793 2.684842 -1.212240 39 6 0 -0.865293 2.238202 0.540559 40 1 0 0.061372 2.556522 0.059105 41 1 0 -0.815197 2.521485 1.597989 42 6 0 5.503041 1.802229 -0.967622 43 1 0 6.267389 1.437826 -1.661951 44 1 0 5.136638 2.767206 -1.333009 45 1 0 5.970453 1.957542 0.012355 46 1 0 3.147812 -1.612035 -1.206475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670721 0.1503240 0.1314049 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3884461631 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3515323670 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373509040 A.U. after 9 cycles Convg = 0.4543D-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 6 0.000271013 0.000277663 0.000305838 2 8 0.000046590 -0.000125825 0.000044096 3 8 -0.000246165 -0.000120028 0.000157598 4 8 -0.000044310 -0.000034090 -0.000004072 5 6 0.000058191 0.000095925 -0.000223408 6 1 0.000000089 -0.000004425 0.000037520 7 6 -0.000053155 0.000018641 0.000056588 8 1 0.000025165 -0.000038091 0.000052255 9 1 0.000025392 0.000030107 -0.000008949 10 6 0.000016478 -0.000063334 -0.000054832 11 1 -0.000008487 0.000040727 -0.000029903 12 8 -0.000008087 -0.000109254 -0.000483859 13 1 -0.000020237 -0.000228273 0.000349026 14 1 -0.000107584 0.000067166 0.000018291 15 7 -0.000081692 0.000258956 -0.000199698 16 7 -0.000073294 0.000005263 -0.000089802 17 6 0.000073667 0.000025213 0.000074800 18 6 -0.000029769 -0.000005819 -0.000139930 19 1 0.000013819 -0.000006095 0.000020838 20 1 0.000036895 -0.000023010 0.000113833 21 6 -0.000029635 -0.000038489 0.000002716 22 1 0.000018083 0.000012853 -0.000002700 23 1 0.000002916 0.000001354 -0.000021280 24 6 0.000010480 -0.000009922 -0.000014940 25 1 -0.000018406 -0.000007630 -0.000008261 26 1 -0.000003379 0.000016676 -0.000004414 27 6 0.000020072 0.000046445 -0.000019246 28 1 0.000000799 -0.000013887 -0.000009687 29 1 -0.000008986 -0.000012337 0.000019333 30 6 0.000061382 -0.000065290 0.000009577 31 1 -0.000023809 -0.000002219 -0.000020196 32 1 -0.000018328 0.000015160 0.000009994 33 6 0.000000947 0.000058295 0.000040064 34 1 -0.000005597 -0.000007095 -0.000012242 35 1 -0.000006844 -0.000021438 -0.000005294 36 6 0.000017793 0.000005369 0.000026984 37 1 0.000000810 -0.000017692 0.000000420 38 1 -0.000000122 -0.000002500 -0.000026687 39 6 -0.000022722 -0.000040882 0.000009246 40 1 0.000031617 0.000014447 -0.000017313 41 1 0.000024581 -0.000014741 0.000013030 42 6 0.000005621 0.000130509 0.000018345 43 1 0.000019173 0.000046148 -0.000022176 44 1 -0.000023910 -0.000077412 -0.000038883 45 1 0.000053215 -0.000059116 0.000073349 46 1 -0.000000271 -0.000018023 0.000004033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483859 RMS 0.000090753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328288 RMS 0.000044247 Search for a local minimum. Step number 30 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -3.12D-06 DEPred=-2.45D-06 R= 1.27D+00 SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.4669D+00 1.1413D-01 Trust test= 1.27D+00 RLast= 3.80D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00015 0.00398 0.00469 0.00558 0.00567 Eigenvalues --- 0.00600 0.00627 0.00726 0.00793 0.00958 Eigenvalues --- 0.01102 0.01225 0.01401 0.01568 0.01735 Eigenvalues --- 0.01853 0.02331 0.02620 0.02690 0.03019 Eigenvalues --- 0.03485 0.03670 0.03715 0.03871 0.04415 Eigenvalues --- 0.04587 0.04670 0.04732 0.04744 0.04767 Eigenvalues --- 0.04876 0.04996 0.05095 0.05246 0.05300 Eigenvalues --- 0.05669 0.05697 0.05722 0.05773 0.05874 Eigenvalues --- 0.05900 0.06110 0.06344 0.06650 0.07225 Eigenvalues --- 0.07346 0.07742 0.07872 0.08156 0.08520 Eigenvalues --- 0.08598 0.08728 0.08881 0.09073 0.09110 Eigenvalues --- 0.09259 0.09323 0.09619 0.09808 0.10548 Eigenvalues --- 0.10938 0.11897 0.12124 0.12465 0.12702 Eigenvalues --- 0.12715 0.13822 0.14315 0.15987 0.16060 Eigenvalues --- 0.16147 0.16451 0.17057 0.17762 0.19360 Eigenvalues --- 0.19724 0.20452 0.20496 0.22013 0.22542 Eigenvalues --- 0.23454 0.24249 0.25783 0.26135 0.27426 Eigenvalues --- 0.27846 0.28808 0.28975 0.29090 0.29200 Eigenvalues --- 0.29745 0.29859 0.30368 0.31331 0.31740 Eigenvalues --- 0.33406 0.33801 0.33889 0.33926 0.33937 Eigenvalues --- 0.33943 0.33977 0.34088 0.34117 0.34135 Eigenvalues --- 0.34147 0.34148 0.34171 0.34210 0.34233 Eigenvalues --- 0.34244 0.34272 0.34334 0.34478 0.34509 Eigenvalues --- 0.34539 0.34608 0.34639 0.34840 0.34921 Eigenvalues --- 0.36079 0.36978 0.41262 0.41699 0.45805 Eigenvalues --- 0.49430 0.51847 0.54477 0.56858 0.61863 Eigenvalues --- 0.74708 0.877631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.12043174D-06. DIIS coeffs: 1.74372 -0.40573 -0.44600 -0.04989 0.15790 Iteration 1 RMS(Cart)= 0.00492409 RMS(Int)= 0.00003507 Iteration 2 RMS(Cart)= 0.00014173 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59274 0.00022 -0.00022 0.00032 0.00010 2.59284 R2 2.34172 -0.00002 -0.00001 0.00008 0.00007 2.34179 R3 2.40293 -0.00033 0.00006 -0.00025 -0.00019 2.40274 R4 2.68854 -0.00010 0.00000 -0.00005 -0.00005 2.68849 R5 1.85333 -0.00014 -0.00007 -0.00015 -0.00021 1.85312 R6 2.71034 -0.00015 0.00012 -0.00002 0.00010 2.71044 R7 2.06512 0.00000 -0.00005 0.00006 0.00001 2.06513 R8 2.89345 0.00001 -0.00020 -0.00003 -0.00024 2.89321 R9 2.06743 0.00000 -0.00011 0.00002 -0.00009 2.06734 R10 2.07522 -0.00006 -0.00010 0.00001 -0.00009 2.07513 R11 2.07516 -0.00004 -0.00006 -0.00004 -0.00010 2.07506 R12 2.89746 -0.00006 -0.00009 -0.00001 -0.00010 2.89736 R13 2.08406 -0.00005 -0.00009 0.00000 -0.00009 2.08397 R14 2.87518 -0.00002 -0.00008 -0.00005 -0.00012 2.87505 R15 3.26197 -0.00006 -0.00497 -0.00017 -0.00514 3.25682 R16 3.31639 -0.00002 0.00093 0.00162 0.00255 3.31894 R17 1.96052 0.00009 0.00039 -0.00001 0.00038 1.96089 R18 2.49179 0.00006 -0.00009 0.00019 0.00010 2.49188 R19 2.75320 -0.00003 -0.00007 -0.00008 -0.00015 2.75305 R20 2.51072 -0.00004 0.00004 -0.00006 -0.00002 2.51070 R21 2.77835 0.00004 -0.00001 0.00008 0.00007 2.77842 R22 2.77902 0.00002 -0.00002 0.00007 0.00005 2.77907 R23 2.83998 0.00005 0.00002 0.00017 0.00019 2.84017 R24 2.07197 -0.00001 -0.00004 0.00004 0.00000 2.07197 R25 2.06331 -0.00005 0.00007 -0.00011 -0.00004 2.06327 R26 2.91127 -0.00002 -0.00007 -0.00004 -0.00011 2.91116 R27 2.06888 -0.00002 -0.00001 0.00000 -0.00002 2.06887 R28 2.07400 -0.00002 -0.00001 0.00000 -0.00002 2.07398 R29 2.89235 -0.00001 0.00002 -0.00004 -0.00002 2.89234 R30 2.07091 0.00000 0.00000 -0.00001 -0.00001 2.07090 R31 2.07666 -0.00001 -0.00001 0.00000 -0.00002 2.07664 R32 2.89191 0.00001 -0.00002 -0.00002 -0.00004 2.89187 R33 2.07426 -0.00001 0.00000 0.00001 0.00000 2.07426 R34 2.07089 -0.00001 0.00000 0.00000 -0.00001 2.07089 R35 2.89106 0.00000 -0.00002 -0.00001 -0.00004 2.89102 R36 2.06212 -0.00002 -0.00001 -0.00001 -0.00002 2.06210 R37 2.06935 -0.00002 -0.00001 -0.00002 -0.00003 2.06933 R38 2.06496 -0.00001 0.00001 0.00001 0.00001 2.06497 R39 2.07127 -0.00001 -0.00001 -0.00001 -0.00003 2.07124 R40 2.87422 -0.00002 0.00002 -0.00004 -0.00002 2.87420 R41 2.06434 -0.00002 -0.00002 -0.00001 -0.00002 2.06432 R42 2.06982 -0.00002 -0.00002 -0.00001 -0.00003 2.06979 R43 2.87336 0.00000 0.00007 -0.00001 0.00006 2.87342 R44 2.06304 -0.00003 -0.00003 -0.00004 -0.00007 2.06296 R45 2.07088 -0.00002 0.00000 0.00001 0.00001 2.07089 R46 2.06932 -0.00005 -0.00008 0.00001 -0.00006 2.06926 R47 2.06918 -0.00009 -0.00013 0.00001 -0.00012 2.06905 R48 2.07263 -0.00010 -0.00012 -0.00001 -0.00014 2.07250 A1 2.01080 -0.00002 0.00013 -0.00014 -0.00001 2.01079 A2 2.04871 -0.00007 0.00016 -0.00018 -0.00002 2.04868 A3 2.22365 0.00009 -0.00028 0.00032 0.00004 2.22369 A4 1.86961 0.00001 0.00034 0.00023 0.00057 1.87018 A5 2.10154 -0.00002 0.00013 -0.00014 -0.00001 2.10153 A6 1.81087 0.00003 0.00007 0.00057 0.00063 1.81151 A7 1.99348 0.00000 -0.00036 -0.00044 -0.00080 1.99268 A8 1.91233 -0.00002 -0.00007 -0.00015 -0.00022 1.91211 A9 1.90630 -0.00001 0.00032 0.00014 0.00047 1.90676 A10 1.89306 -0.00002 -0.00002 0.00002 0.00000 1.89306 A11 1.94126 0.00001 0.00008 -0.00008 0.00000 1.94125 A12 1.90731 -0.00001 0.00007 -0.00008 -0.00002 1.90729 A13 1.86331 0.00003 0.00033 0.00013 0.00047 1.86377 A14 2.03996 -0.00004 -0.00060 -0.00022 -0.00083 2.03913 A15 1.86270 -0.00001 0.00010 0.00007 0.00017 1.86287 A16 1.91272 0.00002 0.00004 0.00012 0.00015 1.91287 A17 1.86912 0.00001 0.00013 0.00001 0.00015 1.86927 A18 1.97024 -0.00001 -0.00015 0.00003 -0.00012 1.97012 A19 1.89897 0.00001 -0.00010 0.00002 -0.00008 1.89890 A20 1.87081 -0.00006 0.00002 -0.00020 -0.00018 1.87063 A21 1.88390 -0.00001 0.00002 0.00002 0.00004 1.88394 A22 1.94155 0.00007 0.00012 0.00012 0.00024 1.94178 A23 1.89701 0.00000 0.00009 0.00001 0.00010 1.89711 A24 1.98260 0.00030 0.00056 0.00361 0.00417 1.98677 A25 3.01773 0.00024 -0.00004 0.00359 0.00355 3.02128 A26 2.06220 0.00000 -0.00012 -0.00003 -0.00015 2.06205 A27 2.06425 0.00002 0.00027 0.00024 0.00051 2.06476 A28 2.15509 -0.00002 -0.00018 -0.00019 -0.00037 2.15472 A29 2.12642 0.00001 -0.00002 0.00000 -0.00001 2.12640 A30 2.11767 0.00001 0.00001 0.00015 0.00016 2.11783 A31 2.03882 -0.00002 0.00000 -0.00017 -0.00017 2.03865 A32 2.12621 -0.00001 0.00010 -0.00010 0.00000 2.12621 A33 2.05029 0.00003 -0.00024 0.00010 -0.00014 2.05014 A34 2.10626 -0.00002 0.00014 0.00002 0.00016 2.10642 A35 1.90622 0.00000 -0.00003 0.00004 0.00001 1.90623 A36 1.87394 0.00003 -0.00041 0.00030 -0.00011 1.87383 A37 1.96995 0.00002 0.00015 0.00007 0.00022 1.97017 A38 1.85955 0.00004 0.00014 0.00002 0.00016 1.85971 A39 1.92524 -0.00002 -0.00006 -0.00001 -0.00007 1.92517 A40 1.92501 -0.00007 0.00020 -0.00042 -0.00022 1.92479 A41 1.87355 0.00000 0.00002 0.00001 0.00004 1.87359 A42 1.90581 -0.00001 0.00000 0.00002 0.00002 1.90583 A43 1.99550 0.00000 -0.00004 -0.00001 -0.00005 1.99545 A44 1.86052 0.00000 0.00001 0.00002 0.00003 1.86055 A45 1.89707 -0.00001 0.00001 -0.00005 -0.00004 1.89703 A46 1.92589 0.00000 0.00000 0.00000 0.00001 1.92590 A47 1.89864 -0.00002 0.00007 -0.00007 0.00000 1.89864 A48 1.89577 0.00001 -0.00001 0.00003 0.00002 1.89578 A49 2.00770 0.00001 -0.00002 0.00002 0.00000 2.00770 A50 1.85861 0.00001 0.00001 0.00003 0.00004 1.85865 A51 1.90168 0.00001 -0.00005 0.00002 -0.00003 1.90165 A52 1.89579 -0.00001 0.00001 -0.00003 -0.00002 1.89577 A53 1.93180 0.00000 -0.00002 0.00003 0.00001 1.93181 A54 1.89813 -0.00001 -0.00003 -0.00003 -0.00007 1.89807 A55 1.98577 -0.00002 0.00010 -0.00005 0.00005 1.98582 A56 1.86506 -0.00001 -0.00002 -0.00002 -0.00004 1.86502 A57 1.89711 0.00001 -0.00010 0.00006 -0.00004 1.89708 A58 1.88153 0.00002 0.00006 0.00002 0.00008 1.88161 A59 1.97864 0.00001 0.00002 -0.00003 -0.00001 1.97864 A60 1.84811 -0.00002 0.00001 -0.00004 -0.00003 1.84808 A61 1.90868 -0.00001 -0.00003 -0.00006 -0.00009 1.90859 A62 1.92644 0.00001 -0.00013 0.00007 -0.00006 1.92638 A63 1.93628 0.00001 0.00006 0.00004 0.00011 1.93639 A64 1.86004 0.00000 0.00006 0.00001 0.00008 1.86012 A65 1.87422 0.00000 -0.00003 -0.00003 -0.00005 1.87416 A66 1.89645 -0.00001 0.00005 -0.00011 -0.00007 1.89638 A67 1.94096 0.00000 0.00005 0.00001 0.00006 1.94102 A68 1.88620 0.00000 -0.00001 0.00004 0.00003 1.88623 A69 1.92292 0.00000 0.00001 0.00002 0.00002 1.92295 A70 1.94096 0.00001 -0.00007 0.00007 0.00000 1.94096 A71 1.90808 0.00000 -0.00004 -0.00001 -0.00006 1.90802 A72 1.91670 0.00001 -0.00001 0.00013 0.00012 1.91682 A73 1.91300 -0.00001 -0.00006 -0.00012 -0.00018 1.91282 A74 1.88605 0.00000 0.00001 0.00003 0.00004 1.88610 A75 1.92732 0.00000 0.00009 0.00001 0.00010 1.92742 A76 1.91252 0.00000 0.00002 -0.00004 -0.00003 1.91249 A77 1.90034 0.00002 0.00008 -0.00017 -0.00009 1.90025 A78 1.87980 0.00000 0.00008 0.00013 0.00021 1.88001 A79 1.90961 0.00000 -0.00002 0.00001 -0.00001 1.90960 A80 1.94792 -0.00001 0.00011 0.00000 0.00011 1.94803 A81 1.93762 -0.00002 -0.00020 -0.00002 -0.00023 1.93739 A82 1.88743 0.00001 -0.00003 0.00006 0.00003 1.88745 A83 1.93432 0.00004 0.00010 -0.00002 0.00008 1.93440 A84 1.92513 0.00000 0.00005 0.00009 0.00014 1.92527 A85 1.92699 -0.00004 -0.00010 -0.00012 -0.00023 1.92677 A86 1.89152 -0.00001 -0.00004 0.00000 -0.00004 1.89148 A87 1.89251 -0.00001 -0.00001 -0.00003 -0.00004 1.89247 A88 1.89227 0.00002 0.00001 0.00007 0.00009 1.89236 D1 3.01421 0.00006 -0.00229 -0.00115 -0.00345 3.01076 D2 -0.13438 0.00004 -0.00207 -0.00172 -0.00379 -0.13817 D3 -3.03198 0.00008 -0.00070 0.00225 0.00155 -3.03043 D4 0.10164 0.00007 -0.00044 0.00160 0.00116 0.10280 D5 -1.08796 0.00002 0.00003 -0.00038 -0.00035 -1.08831 D6 1.00288 0.00001 -0.00011 -0.00032 -0.00043 1.00245 D7 3.05131 -0.00002 -0.00004 -0.00040 -0.00044 3.05087 D8 -2.52732 0.00001 0.00314 0.00291 0.00605 -2.52127 D9 1.68239 0.00000 0.00290 0.00260 0.00549 1.68788 D10 -0.50862 0.00000 0.00312 0.00316 0.00628 -0.50234 D11 0.58860 0.00002 -0.00056 0.00125 0.00069 0.58929 D12 2.59697 0.00002 -0.00023 0.00137 0.00113 2.59810 D13 -1.59552 0.00003 -0.00019 0.00134 0.00115 -1.59437 D14 -1.42997 -0.00001 -0.00064 0.00071 0.00007 -1.42990 D15 0.57840 -0.00001 -0.00032 0.00083 0.00051 0.57892 D16 2.66910 0.00000 -0.00028 0.00080 0.00053 2.66963 D17 2.76430 0.00000 -0.00087 0.00064 -0.00023 2.76406 D18 -1.51052 0.00001 -0.00055 0.00075 0.00021 -1.51031 D19 0.58018 0.00002 -0.00051 0.00073 0.00022 0.58041 D20 1.17752 -0.00002 -0.00149 -0.00146 -0.00295 1.17458 D21 -0.92197 -0.00002 -0.00129 -0.00152 -0.00280 -0.92477 D22 -3.00169 -0.00005 -0.00148 -0.00162 -0.00310 -3.00478 D23 -1.00387 0.00001 -0.00114 -0.00126 -0.00240 -1.00627 D24 -3.10336 0.00001 -0.00093 -0.00133 -0.00226 -3.10562 D25 1.10011 -0.00002 -0.00113 -0.00142 -0.00255 1.09755 D26 -3.01806 0.00001 -0.00135 -0.00142 -0.00276 -3.02082 D27 1.16563 0.00001 -0.00114 -0.00148 -0.00262 1.16301 D28 -0.91409 -0.00002 -0.00133 -0.00158 -0.00291 -0.91700 D29 -3.07167 0.00000 -0.00140 -0.00061 -0.00201 -3.07367 D30 -0.97683 0.00001 -0.00136 -0.00055 -0.00191 -0.97874 D31 1.11423 0.00001 -0.00138 -0.00048 -0.00186 1.11237 D32 1.04993 0.00001 -0.00130 -0.00058 -0.00188 1.04805 D33 -3.13842 0.00001 -0.00126 -0.00052 -0.00179 -3.14021 D34 -1.04737 0.00001 -0.00128 -0.00045 -0.00173 -1.04910 D35 -1.02195 -0.00002 -0.00146 -0.00068 -0.00214 -1.02409 D36 1.07289 -0.00001 -0.00142 -0.00063 -0.00204 1.07085 D37 -3.11924 -0.00001 -0.00144 -0.00056 -0.00199 -3.12123 D38 3.00382 -0.00006 -0.04519 -0.00181 -0.04701 2.95682 D39 2.03777 -0.00001 0.04196 0.00578 0.04774 2.08551 D40 -1.04447 0.00000 0.04256 0.00542 0.04798 -0.99649 D41 -3.08315 -0.00002 0.00063 0.00020 0.00082 -3.08232 D42 0.02729 -0.00001 0.00070 0.00055 0.00125 0.02854 D43 -0.00423 -0.00002 0.00002 0.00058 0.00060 -0.00363 D44 3.10621 -0.00001 0.00009 0.00094 0.00103 3.10724 D45 2.57202 0.00000 -0.00097 -0.00097 -0.00195 2.57008 D46 0.45704 0.00000 -0.00120 -0.00095 -0.00215 0.45489 D47 -1.59068 -0.00001 -0.00119 -0.00110 -0.00229 -1.59297 D48 -0.50683 0.00000 -0.00035 -0.00135 -0.00170 -0.50853 D49 -2.62181 0.00000 -0.00057 -0.00133 -0.00191 -2.62372 D50 1.61366 -0.00001 -0.00057 -0.00148 -0.00205 1.61161 D51 -3.09739 0.00000 0.00021 0.00025 0.00046 -3.09693 D52 0.07635 -0.00001 0.00014 -0.00012 0.00003 0.07637 D53 0.07075 0.00002 0.00048 0.00078 0.00127 0.07202 D54 -3.03870 0.00001 0.00042 0.00042 0.00083 -3.03787 D55 -1.23968 0.00000 0.00017 0.00010 0.00027 -1.23942 D56 2.92894 -0.00001 0.00030 0.00006 0.00036 2.92931 D57 0.93092 0.00001 0.00024 0.00009 0.00033 0.93126 D58 1.87651 -0.00002 -0.00009 -0.00041 -0.00050 1.87601 D59 -0.23805 -0.00002 0.00004 -0.00045 -0.00040 -0.23846 D60 -2.23607 0.00000 -0.00002 -0.00041 -0.00043 -2.23651 D61 2.49514 0.00000 -0.00056 -0.00112 -0.00168 2.49346 D62 -1.75182 -0.00001 -0.00056 -0.00115 -0.00171 -1.75352 D63 0.39014 0.00000 -0.00058 -0.00113 -0.00171 0.38843 D64 -0.62118 0.00001 -0.00030 -0.00062 -0.00092 -0.62210 D65 1.41504 0.00001 -0.00030 -0.00065 -0.00094 1.41410 D66 -2.72618 0.00001 -0.00032 -0.00063 -0.00095 -2.72713 D67 2.14672 0.00000 -0.00033 -0.00043 -0.00076 2.14596 D68 0.13696 -0.00007 -0.00027 -0.00064 -0.00091 0.13605 D69 -1.98815 -0.00001 -0.00033 -0.00036 -0.00069 -1.98884 D70 -1.02565 0.00001 -0.00026 -0.00008 -0.00035 -1.02600 D71 -3.03541 -0.00006 -0.00020 -0.00029 -0.00049 -3.03590 D72 1.12266 0.00000 -0.00026 -0.00001 -0.00027 1.12239 D73 2.77230 0.00001 0.00017 0.00022 0.00039 2.77269 D74 0.76181 0.00000 0.00015 0.00017 0.00032 0.76213 D75 -1.40515 0.00000 0.00018 0.00016 0.00033 -1.40482 D76 -1.37319 0.00001 0.00019 0.00032 0.00051 -1.37267 D77 2.89951 0.00000 0.00017 0.00027 0.00044 2.89995 D78 0.73254 0.00001 0.00020 0.00026 0.00045 0.73300 D79 0.67626 0.00001 0.00045 0.00008 0.00054 0.67680 D80 -1.33423 0.00000 0.00043 0.00004 0.00047 -1.33376 D81 2.78199 0.00001 0.00045 0.00003 0.00048 2.78247 D82 -3.09060 0.00000 0.00004 0.00000 0.00004 -3.09057 D83 -1.07423 0.00000 0.00008 0.00001 0.00009 -1.07414 D84 1.05424 0.00000 0.00007 0.00001 0.00008 1.05432 D85 -0.99798 0.00001 0.00005 -0.00003 0.00002 -0.99796 D86 1.01840 0.00000 0.00009 -0.00002 0.00008 1.01847 D87 -3.13632 0.00000 0.00008 -0.00001 0.00006 -3.13626 D88 1.03638 0.00001 0.00007 -0.00003 0.00004 1.03642 D89 3.05275 0.00001 0.00011 -0.00001 0.00010 3.05285 D90 -1.10197 0.00000 0.00010 -0.00001 0.00009 -1.10188 D91 1.12095 0.00000 -0.00024 -0.00014 -0.00039 1.12056 D92 -3.11839 -0.00002 -0.00029 -0.00017 -0.00047 -3.11886 D93 -1.02118 0.00000 -0.00018 -0.00020 -0.00038 -1.02156 D94 -1.01576 0.00001 -0.00028 -0.00008 -0.00036 -1.01612 D95 1.02808 0.00000 -0.00033 -0.00011 -0.00044 1.02764 D96 3.12529 0.00001 -0.00021 -0.00014 -0.00035 3.12494 D97 -3.03378 0.00000 -0.00027 -0.00011 -0.00038 -3.03416 D98 -0.98994 -0.00001 -0.00032 -0.00014 -0.00046 -0.99040 D99 1.10728 0.00000 -0.00020 -0.00017 -0.00037 1.10690 D100 1.39495 0.00001 -0.00004 0.00014 0.00010 1.39506 D101 -2.81834 0.00000 -0.00010 0.00012 0.00002 -2.81832 D102 -0.76060 0.00001 -0.00006 0.00021 0.00014 -0.76045 D103 -0.76609 0.00001 -0.00001 0.00010 0.00009 -0.76600 D104 1.30380 0.00000 -0.00007 0.00007 0.00000 1.30381 D105 -2.92164 0.00001 -0.00004 0.00016 0.00012 -2.92151 D106 -2.78168 0.00000 0.00002 0.00008 0.00011 -2.78157 D107 -0.71179 -0.00001 -0.00004 0.00006 0.00003 -0.71176 D108 1.34596 0.00000 0.00000 0.00015 0.00015 1.34610 D109 -2.98714 0.00000 0.00027 0.00036 0.00063 -2.98651 D110 1.22955 0.00000 0.00029 0.00025 0.00054 1.23009 D111 -0.87238 0.00000 0.00031 0.00029 0.00060 -0.87177 D112 1.21999 0.00001 0.00026 0.00038 0.00064 1.22064 D113 -0.84650 0.00000 0.00028 0.00027 0.00055 -0.84595 D114 -2.94843 0.00000 0.00030 0.00031 0.00062 -2.94781 D115 -0.87103 0.00000 0.00032 0.00027 0.00059 -0.87044 D116 -2.93753 -0.00001 0.00034 0.00016 0.00050 -2.93703 D117 1.24373 -0.00001 0.00036 0.00021 0.00056 1.24430 D118 0.91363 0.00001 0.00018 0.00088 0.00107 0.91470 D119 2.98641 0.00002 0.00040 0.00093 0.00133 2.98774 D120 -1.18969 0.00001 0.00029 0.00099 0.00128 -1.18841 D121 3.01675 0.00000 0.00014 0.00080 0.00094 3.01769 D122 -1.19366 0.00001 0.00036 0.00085 0.00120 -1.19245 D123 0.91343 0.00000 0.00025 0.00090 0.00115 0.91458 D124 -1.19083 0.00000 0.00022 0.00082 0.00104 -1.18980 D125 0.88195 0.00001 0.00043 0.00087 0.00130 0.88325 D126 2.98903 0.00000 0.00033 0.00092 0.00125 2.99028 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017998 0.001800 NO RMS Displacement 0.004899 0.001200 NO Predicted change in Energy=-2.545567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828553 -1.136420 -1.289436 2 8 0 -3.432156 1.071053 0.467519 3 8 0 -3.049157 -1.762937 -1.303129 4 8 0 -1.243065 -1.097301 -2.380923 5 6 0 -3.750026 -2.014195 -0.077207 6 1 0 -4.240012 -2.975680 -0.249594 7 6 0 -4.808451 -0.962764 0.266672 8 1 0 -5.260431 -0.586494 -0.660681 9 1 0 -5.603655 -1.481806 0.818041 10 6 0 -4.355192 0.217705 1.133738 11 1 0 -3.873230 -0.190215 2.037874 12 8 0 -1.428776 -0.658889 -0.180930 13 1 0 0.027014 0.255693 -0.301154 14 1 0 -2.634564 0.535979 0.269597 15 7 0 0.881360 0.842907 -0.256324 16 7 0 3.192666 0.923393 -0.311176 17 6 0 2.049970 0.254397 -0.420156 18 6 0 2.049347 -1.222707 -0.697698 19 1 0 2.572965 -1.412718 -1.642103 20 1 0 1.011465 -1.524960 -0.851172 21 6 0 2.682741 -2.046205 0.439786 22 1 0 2.310213 -3.071490 0.347082 23 1 0 2.321182 -1.667203 1.404227 24 6 0 4.212868 -2.076591 0.419785 25 1 0 4.563553 -2.725352 1.230383 26 1 0 4.542299 -2.544019 -0.518615 27 6 0 4.889407 -0.710022 0.548763 28 1 0 4.670206 -0.259508 1.525406 29 1 0 5.975362 -0.848473 0.499189 30 6 0 4.493442 0.280290 -0.548040 31 1 0 5.221048 1.091278 -0.608362 32 1 0 4.484824 -0.205345 -1.529467 33 6 0 3.215368 2.338953 0.086810 34 1 0 4.092045 2.485308 0.722490 35 1 0 3.340507 2.953832 -0.811854 36 6 0 1.950731 2.718734 0.841651 37 1 0 1.925697 3.801631 0.983150 38 1 0 1.952292 2.246978 1.830134 39 6 0 0.731567 2.257353 0.058817 40 1 0 -0.186104 2.373141 0.638666 41 1 0 0.622374 2.827954 -0.870384 42 6 0 -5.537140 1.077224 1.556732 43 1 0 -6.256484 0.491188 2.138233 44 1 0 -5.196197 1.915354 2.173251 45 1 0 -6.050566 1.481243 0.675850 46 1 0 -3.030473 -2.133268 0.738192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.245208 0.000000 3 O 1.372073 3.363537 0.000000 4 O 1.239222 4.196130 2.206055 0.000000 5 C 2.435579 3.149051 1.434305 3.525997 0.000000 6 H 3.206132 4.188429 1.999704 4.129475 1.092821 7 C 3.366218 2.463928 2.489913 4.442954 1.531021 8 H 3.532073 2.713465 2.585825 4.399931 2.158725 9 H 4.337297 3.369772 3.332245 5.421804 2.126228 10 C 3.753576 1.422690 3.401027 4.875184 2.610362 11 H 4.018334 2.061882 3.783497 5.221719 2.795649 12 O 1.271473 2.725200 2.259178 2.250925 2.689947 13 H 2.521469 3.636142 3.813350 2.787316 4.412320 14 H 2.424285 0.980627 2.816091 3.410151 2.804981 15 N 3.511223 4.379774 4.830651 3.576522 5.444709 16 N 5.514750 6.672064 6.867364 5.295542 7.542224 17 C 4.211052 5.613252 5.554311 4.063960 6.237313 18 C 3.923737 6.055241 5.162668 3.699858 5.885931 19 H 4.424260 6.832357 5.643209 3.899671 6.541475 20 H 2.899784 5.312627 4.092622 2.757887 4.848729 21 C 4.916269 6.863675 5.997720 4.926335 6.453588 22 H 4.853048 7.081665 5.758330 4.895429 6.166393 23 H 4.975727 6.440215 6.014938 5.230297 6.258963 24 C 6.348554 8.267789 7.470196 6.210490 7.978633 25 H 7.052178 8.884031 8.080735 7.029146 8.445776 26 H 6.569875 8.810967 7.671751 6.247530 8.320950 27 C 6.977950 8.510420 8.219424 6.807369 8.759710 28 H 7.136258 8.278755 8.357600 7.136391 8.749149 29 H 8.011441 9.601404 9.248055 7.775773 9.811947 30 C 6.521071 8.029432 7.850843 6.177762 8.569779 31 H 7.424512 8.719854 8.776419 7.051001 9.508220 32 H 6.386177 8.264123 7.696635 5.859120 8.555335 33 C 6.278010 6.778059 7.615885 6.146151 8.215443 34 H 7.226219 7.660203 8.552629 7.136502 9.076514 35 H 6.608890 7.144971 7.957202 6.315282 8.688881 36 C 5.804028 5.641834 7.048712 5.928528 7.466160 37 H 6.606315 6.035604 7.806450 6.734804 8.195244 38 H 5.955997 5.677306 7.135212 6.255199 7.369666 39 C 4.459786 4.348670 5.684320 4.594040 6.192681 40 H 4.328076 3.501654 5.392104 4.720070 5.697608 41 H 4.679627 4.616914 5.894377 4.601002 6.572170 42 C 5.172476 2.370102 4.736600 6.218743 3.926882 43 H 5.831346 3.332320 5.216416 6.934006 4.179408 44 H 5.713541 2.595035 5.497710 6.741205 4.753664 45 H 5.342275 2.658521 4.842470 6.253385 4.251784 46 H 2.559217 3.240724 2.074725 3.741248 1.093988 6 7 8 9 10 6 H 0.000000 7 C 2.154410 0.000000 8 H 2.630296 1.098111 0.000000 9 H 2.287144 1.098072 1.762386 0.000000 10 C 3.482037 1.533217 2.164747 2.132290 0.000000 11 H 3.622962 2.146772 3.059994 2.480034 1.102791 12 O 3.643527 3.422703 3.862251 4.370898 3.325760 13 H 5.352750 5.018843 5.366154 5.997994 4.611300 14 H 3.895994 2.640459 3.003422 3.631494 1.951563 15 N 6.388279 5.992323 6.318884 6.972372 5.453864 16 N 8.393525 8.240714 8.593996 9.188872 7.717249 17 C 7.072932 6.999368 7.362535 7.945156 6.591057 18 C 6.544444 6.930150 7.337506 7.805961 6.815208 19 H 7.127313 7.637486 7.937754 8.538981 7.639564 20 H 5.481286 5.952904 6.344580 6.822606 5.981451 21 C 7.018809 7.571115 8.150814 8.314204 7.425589 22 H 6.578044 7.424862 8.031529 8.085679 7.474307 23 H 6.891771 7.254098 7.931749 7.948650 6.942623 24 C 8.526876 9.091109 9.650451 9.842586 8.898606 25 H 8.930608 9.584880 10.230420 10.251270 9.392281 26 H 8.797028 9.515964 9.997280 10.288602 9.461646 27 C 9.440174 9.705252 10.222389 10.524852 9.309431 28 H 9.482626 9.587697 10.173665 10.370468 9.046488 29 H 10.461336 10.786925 11.298539 11.600707 10.404794 30 C 9.325430 9.419881 9.792960 10.340335 9.007254 31 H 10.304393 10.275000 10.615039 11.217378 9.772534 32 H 9.243138 9.495513 9.791327 10.436358 9.242160 33 C 9.161942 8.678442 8.997564 9.638883 7.931528 34 H 10.009521 9.555930 9.940721 10.476341 8.755967 35 H 9.640514 9.105408 9.302307 10.115803 8.396161 36 C 8.481891 7.718198 8.073562 8.643717 6.790076 37 H 9.244868 8.280191 8.578943 9.199626 7.233034 38 H 8.363376 7.645555 8.139786 8.486489 6.662378 39 C 7.224704 6.411252 6.671520 7.395456 5.584867 40 H 6.770012 5.712507 6.016357 6.651515 4.719354 41 H 7.596733 6.719844 6.805133 7.758108 5.967082 42 C 4.622920 2.521268 2.785937 2.664343 1.521413 43 H 4.667660 2.777322 3.160291 2.462072 2.167652 44 H 5.541361 3.474040 3.780812 3.680124 2.160993 45 H 4.898849 2.771903 2.585762 2.999935 2.163443 46 H 1.774363 2.180279 3.053206 2.655568 2.727345 11 12 13 14 15 11 H 0.000000 12 O 3.334383 0.000000 13 H 4.569660 1.723437 0.000000 14 H 2.277818 1.756306 2.736478 0.000000 15 N 5.379296 2.756411 1.037660 3.568266 0.000000 16 N 7.528948 4.886543 3.235317 5.868901 2.313357 17 C 6.428367 3.604579 2.026454 4.743407 1.318648 18 C 6.605022 3.561219 2.536286 5.095847 2.413662 19 H 7.522645 4.326340 3.326200 5.879658 3.141616 20 H 5.829956 2.674711 2.107697 4.335565 2.444906 21 C 6.998525 4.383436 3.591743 5.913575 3.475127 22 H 7.028193 4.481014 4.086974 6.121329 4.210490 23 H 6.399512 4.194235 3.445151 5.540832 3.336340 24 C 8.459410 5.847982 4.845687 7.330444 4.481019 25 H 8.846371 6.493849 5.640250 7.960671 5.338662 26 H 9.104788 6.270685 5.317281 7.849524 4.994250 27 C 8.903453 6.360386 5.029696 7.631553 4.373122 28 H 8.559073 6.345760 5.016073 7.454497 4.329576 29 H 9.989776 7.437725 6.102670 8.723545 5.420370 30 C 8.769809 6.007453 4.473315 7.179302 3.667257 31 H 9.557755 6.889553 5.269779 7.924002 4.361021 32 H 9.087532 6.082345 4.646868 7.380507 3.962912 33 C 7.775061 5.534150 3.828328 6.124200 2.793472 34 H 8.504955 6.417289 4.748000 7.017995 3.736850 35 H 8.369229 6.016301 4.303488 6.535826 3.288164 36 C 6.619023 4.886213 3.327652 5.110440 2.422361 37 H 7.118626 5.701211 4.222336 5.654169 3.373572 38 H 6.318210 4.890814 3.494897 5.138292 2.733427 39 C 5.577761 3.637172 2.152352 3.786607 1.456849 40 H 4.703561 3.377748 2.326429 3.083235 2.069325 41 H 6.146362 4.103734 2.700927 4.142505 2.093933 42 C 2.146275 4.786671 5.923383 3.220964 6.673772 43 H 2.480782 5.477952 6.744510 4.075796 7.537004 44 H 2.490379 5.134429 6.013243 3.476857 6.632472 45 H 3.064258 5.164802 6.276424 3.567582 7.023392 46 H 2.484929 2.363052 4.016914 2.738833 5.014890 16 17 18 19 20 16 N 0.000000 17 C 1.328604 0.000000 18 C 2.462179 1.502952 0.000000 19 H 2.759132 2.132123 1.096440 0.000000 20 H 3.323201 2.104846 1.091838 1.753982 0.000000 21 C 3.105235 2.536271 1.540522 2.178903 2.175185 22 H 4.143805 3.423142 2.139536 2.603348 2.348258 23 H 3.226962 2.663546 2.165539 3.067292 2.611975 24 C 3.251926 3.288941 2.580448 2.716872 3.488353 25 H 4.191549 4.233354 3.506661 3.733178 4.288489 26 H 3.726592 3.748670 2.827144 2.533839 3.689968 27 C 2.507284 3.151399 3.143637 3.264901 4.202663 28 H 2.637312 3.303778 3.569152 3.970066 4.542672 29 H 3.396999 4.179739 4.121429 4.059533 5.188581 30 C 1.470274 2.446954 2.873152 2.784149 3.933825 31 H 2.056900 3.285046 3.927110 3.788266 4.962282 32 H 2.104271 2.714857 2.767384 2.263988 3.776995 33 C 1.470618 2.441422 3.828901 4.180533 4.546078 34 H 2.077721 3.233060 4.465302 4.805570 5.296096 35 H 2.096477 3.017593 4.373055 4.510565 5.048323 36 C 2.468737 2.770373 4.232527 4.860567 4.664420 37 H 3.400697 3.816750 5.299482 5.873699 5.707287 38 H 2.806352 3.007279 4.293957 5.082818 4.722507 39 C 2.823712 2.445288 3.797325 4.444468 3.900297 40 H 3.797374 3.257332 4.439959 5.210288 4.341542 41 H 3.247532 2.977236 4.298131 4.731137 4.370312 42 C 8.928732 7.883487 8.241779 9.066761 7.446717 43 H 9.771020 8.694746 8.942414 9.791576 8.113229 44 H 8.805077 7.873467 8.401648 9.273234 7.714789 45 H 9.312506 8.265898 8.649080 9.386864 7.825685 46 H 7.012262 5.731807 5.356816 6.130540 4.385588 21 22 23 24 25 21 C 0.000000 22 H 1.094797 0.000000 23 H 1.097503 1.757754 0.000000 24 C 1.530559 2.148303 2.171451 0.000000 25 H 2.150287 2.444907 2.485584 1.095874 0.000000 26 H 2.150420 2.451503 3.065858 1.098913 1.758501 27 C 2.581983 3.502777 2.871201 1.530311 2.152288 28 H 2.884592 3.855548 2.741204 2.175625 2.485719 29 H 3.504203 4.289318 3.852589 2.149642 2.459781 30 C 3.109184 4.099044 3.510383 2.563259 3.493078 31 H 4.169582 5.168604 4.479838 3.479786 4.287184 32 H 3.242565 4.057728 3.927459 2.715715 3.738102 33 C 4.431467 5.491807 4.310967 4.539043 5.364005 34 H 4.754016 5.847551 4.565530 4.573527 5.256544 35 H 5.196117 6.221667 5.225323 5.251962 6.157898 36 C 4.837559 5.822416 4.437361 5.318870 6.051118 37 H 5.921617 6.913192 5.499260 6.332616 7.044212 38 H 4.571438 5.532961 3.954528 5.078635 5.648226 39 C 4.740552 5.565230 4.442875 5.570711 6.394062 40 H 5.272613 5.996718 4.816321 6.260909 6.993140 41 H 5.451522 6.255755 5.316601 6.213755 7.126382 42 C 8.863962 8.958573 8.325165 10.310279 10.797689 43 H 9.446313 9.449296 8.875459 10.915763 11.324465 44 H 8.987576 9.195091 8.362840 10.370187 10.847943 45 H 9.421745 9.525655 8.973819 10.865627 11.430769 46 H 5.721664 5.436558 5.413043 7.250558 7.632958 26 27 28 29 30 26 H 0.000000 27 C 2.150191 0.000000 28 H 3.068121 1.097653 0.000000 29 H 2.442226 1.095866 1.761656 0.000000 30 C 2.824885 1.529864 2.149839 2.137026 0.000000 31 H 3.699207 2.166473 2.584766 2.357603 1.091215 32 H 2.548435 2.176563 3.060972 2.598223 1.095041 33 C 5.096146 3.508854 3.307282 4.236426 2.504916 34 H 5.199730 3.297894 2.917698 3.835472 2.576329 35 H 5.635304 4.204069 4.190040 4.808203 2.923471 36 C 6.021887 4.525259 4.090598 5.388868 3.787167 37 H 7.026320 5.415467 4.931452 6.185262 4.619275 38 H 5.931139 4.360322 3.709769 5.247697 3.997627 39 C 6.156970 5.131569 4.898811 6.110439 4.292873 40 H 6.919216 5.939258 5.594720 6.954273 5.261791 41 H 6.659403 5.721786 5.626471 6.636741 4.645392 42 C 10.909425 10.626530 10.294549 11.720256 10.279969 43 H 11.527577 11.322553 10.969578 12.413670 11.082484 44 H 11.044024 10.547558 10.124013 11.629486 10.196469 45 H 11.394660 11.157994 10.894353 12.250785 10.682524 46 H 7.687338 8.048976 7.964367 9.100158 8.005558 31 32 33 34 35 31 H 0.000000 32 H 1.752624 0.000000 33 C 2.462257 3.270676 0.000000 34 H 2.233637 3.530609 1.092735 0.000000 35 H 2.654609 3.435815 1.096054 1.771591 0.000000 36 C 3.930156 4.538069 1.520962 2.157292 2.172747 37 H 4.553928 5.377567 2.146183 2.548276 2.437722 38 H 4.238711 4.869756 2.154762 2.421202 3.067065 39 C 4.686182 4.761772 2.485299 3.432963 2.837203 40 H 5.695221 5.759076 3.446117 4.280439 3.857226 41 H 4.922652 4.955181 2.806949 3.833180 2.721676 42 C 10.973898 10.564534 8.964319 9.767285 9.377872 43 H 11.816836 11.371582 9.866030 10.633573 10.337788 44 H 10.813670 10.579682 8.676814 9.418120 9.103000 45 H 11.351236 10.895066 9.324171 10.192295 9.621541 46 H 8.960943 8.083246 7.709448 8.488919 8.298833 36 37 38 39 40 36 C 0.000000 37 H 1.092389 0.000000 38 H 1.095288 1.770603 0.000000 39 C 1.520547 2.159892 2.151242 0.000000 40 H 2.174097 2.572733 2.451173 1.091674 0.000000 41 H 2.169684 2.466229 3.065782 1.095867 1.771362 42 C 7.698968 7.965258 7.585161 6.552338 5.581741 43 H 8.602410 8.901760 8.400103 7.501744 6.529928 44 H 7.314175 7.462960 7.164398 6.302871 5.259806 45 H 8.098125 8.312606 8.121851 6.854225 5.932014 46 H 6.954497 7.736062 6.723604 5.821688 5.329922 41 42 43 44 45 41 H 0.000000 42 C 6.848033 0.000000 43 H 7.863265 1.095006 0.000000 44 H 6.629655 1.094897 1.775861 0.000000 45 H 6.980874 1.096719 1.777970 1.777811 0.000000 46 H 6.367459 4.154594 4.388056 4.810519 4.710578 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835702 -1.291854 0.965338 2 8 0 3.370443 1.395242 -0.012138 3 8 0 3.087012 -1.843108 0.851652 4 8 0 1.217103 -1.594733 1.995518 5 6 0 3.836033 -1.699366 -0.363066 6 1 0 4.371253 -2.647906 -0.452896 7 6 0 4.846610 -0.549410 -0.344102 8 1 0 5.250427 -0.438298 0.671000 9 1 0 5.684208 -0.852684 -0.986143 10 6 0 4.356823 0.810862 -0.854516 11 1 0 3.924082 0.661497 -1.857798 12 8 0 1.443843 -0.531827 0.024355 13 1 0 -0.061501 0.246235 0.338672 14 1 0 2.597007 0.792394 -0.011127 15 7 0 -0.944224 0.784472 0.427219 16 7 0 -3.257147 0.747323 0.402211 17 6 0 -2.084141 0.124593 0.364114 18 6 0 -2.013007 -1.368276 0.205530 19 1 0 -2.553319 -1.845162 1.031861 20 1 0 -0.965464 -1.657567 0.310765 21 6 0 -2.567899 -1.854108 -1.146975 22 1 0 -2.144177 -2.845635 -1.336488 23 1 0 -2.198823 -1.197572 -1.945259 24 6 0 -4.094160 -1.954009 -1.203167 25 1 0 -4.385791 -2.355161 -2.180392 26 1 0 -4.425692 -2.686224 -0.453796 27 6 0 -4.838441 -0.638525 -0.963589 28 1 0 -4.614909 0.083878 -1.759209 29 1 0 -5.916467 -0.831438 -1.003182 30 6 0 -4.528227 0.008509 0.387559 31 1 0 -5.299456 0.735766 0.646503 32 1 0 -4.522632 -0.739179 1.187587 33 6 0 -3.343498 2.215196 0.426907 34 1 0 -4.207643 2.501580 -0.177498 35 1 0 -3.527595 2.538263 1.457960 36 6 0 -2.079225 2.850309 -0.131280 37 1 0 -2.107755 3.927939 0.045393 38 1 0 -2.026574 2.684690 -1.212692 39 6 0 -0.860776 2.234675 0.538378 40 1 0 0.066086 2.551988 0.056723 41 1 0 -0.809516 2.516536 1.596135 42 6 0 5.503243 1.805388 -0.960994 43 1 0 6.269576 1.443523 -1.654408 44 1 0 5.136427 2.770625 -1.325085 45 1 0 5.968282 1.959080 0.020286 46 1 0 3.148145 -1.608224 -1.208828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5675035 0.1502500 0.1313170 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.2951185129 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.2582069573 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373512379 A.U. after 9 cycles Convg = 0.6347D-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 6 0.000308797 0.000251818 0.000121487 2 8 0.000042529 -0.000051606 0.000031652 3 8 -0.000217879 -0.000204192 0.000170785 4 8 -0.000086373 -0.000020179 0.000054464 5 6 0.000073891 0.000126135 -0.000255754 6 1 -0.000009035 0.000004863 0.000008926 7 6 -0.000015356 0.000036678 0.000090869 8 1 0.000012211 -0.000026877 0.000031547 9 1 0.000003445 0.000008477 0.000002596 10 6 0.000014580 -0.000026886 -0.000055481 11 1 -0.000006242 0.000015646 -0.000010734 12 8 -0.000090950 -0.000120270 -0.000294728 13 1 -0.000018271 -0.000074017 0.000208779 14 1 -0.000056922 0.000013195 0.000010886 15 7 0.000030283 0.000119917 -0.000144420 16 7 -0.000030699 -0.000033612 -0.000082680 17 6 0.000011252 0.000044976 0.000063735 18 6 -0.000020255 0.000041592 -0.000108661 19 1 0.000001645 0.000001490 0.000011183 20 1 0.000014161 -0.000029566 0.000076826 21 6 -0.000007022 -0.000038713 0.000012564 22 1 0.000009268 0.000010802 -0.000005620 23 1 0.000002403 0.000001505 -0.000015170 24 6 -0.000001972 -0.000000312 -0.000011909 25 1 -0.000010221 -0.000013303 -0.000006704 26 1 -0.000000358 0.000007137 -0.000004682 27 6 0.000020745 0.000027465 0.000001143 28 1 0.000000070 -0.000017167 -0.000006251 29 1 -0.000005004 -0.000006522 0.000008645 30 6 0.000039397 -0.000040373 0.000022764 31 1 -0.000014702 0.000001384 -0.000032778 32 1 -0.000014185 0.000004512 0.000003084 33 6 -0.000003356 0.000045720 0.000044470 34 1 -0.000000108 -0.000005070 -0.000012704 35 1 -0.000004452 -0.000014289 -0.000003553 36 6 0.000012932 0.000001593 0.000006022 37 1 -0.000006566 -0.000007214 0.000002870 38 1 0.000002742 -0.000005620 -0.000018102 39 6 -0.000007989 -0.000007025 0.000009731 40 1 0.000015400 0.000002259 -0.000004887 41 1 0.000005792 -0.000013811 0.000010286 42 6 -0.000015313 0.000078328 0.000029874 43 1 0.000013748 0.000025465 -0.000006373 44 1 -0.000007326 -0.000043017 -0.000025412 45 1 0.000021227 -0.000035250 0.000044548 46 1 -0.000005961 -0.000036066 0.000026869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308797 RMS 0.000070105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222285 RMS 0.000033004 Search for a local minimum. Step number 31 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -3.34D-06 DEPred=-2.55D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 8.46D-02 DXNew= 1.4669D+00 2.5390D-01 Trust test= 1.31D+00 RLast= 8.46D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00017 0.00396 0.00443 0.00555 0.00573 Eigenvalues --- 0.00587 0.00625 0.00741 0.00805 0.00960 Eigenvalues --- 0.01145 0.01225 0.01410 0.01540 0.01686 Eigenvalues --- 0.01838 0.02310 0.02647 0.02768 0.03020 Eigenvalues --- 0.03485 0.03666 0.03714 0.03871 0.04341 Eigenvalues --- 0.04580 0.04648 0.04673 0.04735 0.04768 Eigenvalues --- 0.04783 0.04988 0.05087 0.05241 0.05259 Eigenvalues --- 0.05654 0.05670 0.05714 0.05757 0.05789 Eigenvalues --- 0.05899 0.06111 0.06303 0.06584 0.07222 Eigenvalues --- 0.07319 0.07721 0.07868 0.08106 0.08188 Eigenvalues --- 0.08534 0.08602 0.08736 0.09074 0.09114 Eigenvalues --- 0.09227 0.09324 0.09573 0.09717 0.09903 Eigenvalues --- 0.10774 0.11903 0.12107 0.12446 0.12666 Eigenvalues --- 0.12712 0.13769 0.14287 0.15987 0.16046 Eigenvalues --- 0.16084 0.16456 0.17106 0.17764 0.19262 Eigenvalues --- 0.19722 0.20448 0.20563 0.22060 0.22555 Eigenvalues --- 0.23484 0.24177 0.25749 0.26144 0.27433 Eigenvalues --- 0.27864 0.28807 0.28966 0.29128 0.29199 Eigenvalues --- 0.29738 0.29869 0.30385 0.31328 0.31750 Eigenvalues --- 0.33388 0.33796 0.33855 0.33914 0.33928 Eigenvalues --- 0.33937 0.33973 0.34096 0.34109 0.34134 Eigenvalues --- 0.34147 0.34153 0.34167 0.34208 0.34226 Eigenvalues --- 0.34245 0.34270 0.34292 0.34477 0.34508 Eigenvalues --- 0.34540 0.34609 0.34637 0.34722 0.34923 Eigenvalues --- 0.35480 0.36913 0.40774 0.41571 0.45910 Eigenvalues --- 0.49129 0.51382 0.53808 0.56430 0.61755 Eigenvalues --- 0.72764 0.877391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.58664976D-07. DIIS coeffs: 1.47109 -0.23240 -0.47291 -0.08829 0.32251 Iteration 1 RMS(Cart)= 0.00506738 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00004635 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59284 0.00021 0.00044 0.00020 0.00064 2.59348 R2 2.34179 -0.00009 0.00000 -0.00012 -0.00013 2.34166 R3 2.40274 -0.00022 -0.00042 -0.00003 -0.00045 2.40228 R4 2.68849 -0.00005 -0.00011 0.00000 -0.00011 2.68839 R5 1.85312 -0.00008 -0.00018 -0.00006 -0.00025 1.85287 R6 2.71044 -0.00016 -0.00030 -0.00020 -0.00050 2.70995 R7 2.06513 0.00000 0.00001 0.00000 0.00002 2.06515 R8 2.89321 0.00003 -0.00008 0.00009 0.00002 2.89323 R9 2.06734 0.00002 -0.00005 0.00007 0.00002 2.06736 R10 2.07513 -0.00004 -0.00013 -0.00001 -0.00014 2.07499 R11 2.07506 -0.00001 -0.00011 0.00005 -0.00006 2.07499 R12 2.89736 -0.00003 -0.00017 -0.00005 -0.00022 2.89714 R13 2.08397 -0.00002 -0.00012 -0.00001 -0.00012 2.08385 R14 2.87505 0.00001 -0.00007 0.00008 0.00001 2.87506 R15 3.25682 0.00002 -0.00194 0.00034 -0.00161 3.25522 R16 3.31894 -0.00002 0.00079 -0.00002 0.00077 3.31970 R17 1.96089 0.00009 0.00013 0.00011 0.00024 1.96113 R18 2.49188 -0.00001 0.00011 -0.00006 0.00004 2.49193 R19 2.75305 -0.00002 -0.00013 0.00003 -0.00011 2.75294 R20 2.51070 -0.00003 -0.00007 0.00000 -0.00008 2.51062 R21 2.77842 0.00003 0.00011 0.00001 0.00013 2.77854 R22 2.77907 0.00003 0.00009 0.00005 0.00014 2.77920 R23 2.84017 0.00001 0.00015 -0.00005 0.00009 2.84026 R24 2.07197 -0.00001 -0.00004 -0.00001 -0.00005 2.07192 R25 2.06327 -0.00002 -0.00004 -0.00001 -0.00005 2.06322 R26 2.91116 0.00001 -0.00002 0.00010 0.00007 2.91124 R27 2.06887 -0.00001 -0.00003 -0.00002 -0.00005 2.06882 R28 2.07398 -0.00001 -0.00003 0.00000 -0.00003 2.07395 R29 2.89234 -0.00001 -0.00003 0.00000 -0.00004 2.89230 R30 2.07090 0.00000 -0.00001 0.00003 0.00001 2.07091 R31 2.07664 0.00000 -0.00002 0.00000 -0.00002 2.07663 R32 2.89187 0.00001 -0.00003 0.00000 -0.00004 2.89183 R33 2.07426 -0.00001 -0.00001 -0.00001 -0.00003 2.07424 R34 2.07089 -0.00001 -0.00002 0.00000 -0.00002 2.07087 R35 2.89102 0.00002 -0.00007 0.00004 -0.00002 2.89100 R36 2.06210 -0.00001 -0.00003 0.00000 -0.00003 2.06207 R37 2.06933 -0.00001 -0.00005 0.00001 -0.00004 2.06928 R38 2.06497 -0.00001 -0.00002 0.00000 -0.00002 2.06495 R39 2.07124 -0.00001 -0.00003 -0.00001 -0.00004 2.07120 R40 2.87420 0.00000 -0.00005 0.00000 -0.00005 2.87415 R41 2.06432 -0.00001 -0.00004 0.00001 -0.00003 2.06429 R42 2.06979 -0.00001 -0.00004 -0.00001 -0.00005 2.06974 R43 2.87342 -0.00001 0.00004 -0.00001 0.00004 2.87345 R44 2.06296 -0.00002 -0.00009 0.00001 -0.00008 2.06288 R45 2.07089 -0.00002 -0.00002 -0.00002 -0.00005 2.07084 R46 2.06926 -0.00003 -0.00011 0.00000 -0.00011 2.06915 R47 2.06905 -0.00006 -0.00022 -0.00003 -0.00025 2.06880 R48 2.07250 -0.00005 -0.00022 -0.00001 -0.00023 2.07226 A1 2.01079 -0.00002 -0.00018 -0.00004 -0.00021 2.01057 A2 2.04868 -0.00008 -0.00008 -0.00016 -0.00025 2.04844 A3 2.22369 0.00010 0.00026 0.00020 0.00046 2.22415 A4 1.87018 -0.00003 0.00059 -0.00034 0.00025 1.87043 A5 2.10153 -0.00001 0.00013 0.00001 0.00014 2.10167 A6 1.81151 -0.00001 0.00045 -0.00028 0.00017 1.81168 A7 1.99268 0.00007 -0.00036 0.00043 0.00007 1.99276 A8 1.91211 -0.00001 0.00001 0.00018 0.00019 1.91230 A9 1.90676 -0.00001 0.00013 -0.00027 -0.00014 1.90662 A10 1.89306 0.00000 -0.00022 -0.00005 -0.00028 1.89279 A11 1.94125 -0.00003 0.00002 -0.00005 -0.00003 1.94122 A12 1.90729 -0.00002 -0.00022 -0.00005 -0.00028 1.90702 A13 1.86377 0.00001 0.00038 -0.00020 0.00018 1.86396 A14 2.03913 0.00000 -0.00041 0.00033 -0.00007 2.03905 A15 1.86287 0.00000 0.00008 -0.00009 -0.00001 1.86286 A16 1.91287 0.00001 0.00016 0.00003 0.00019 1.91306 A17 1.86927 0.00000 0.00006 -0.00006 0.00000 1.86927 A18 1.97012 -0.00001 0.00006 0.00004 0.00011 1.97022 A19 1.89890 0.00000 -0.00013 -0.00003 -0.00016 1.89874 A20 1.87063 -0.00002 -0.00021 0.00015 -0.00007 1.87056 A21 1.88394 0.00000 0.00009 -0.00011 -0.00002 1.88393 A22 1.94178 0.00003 0.00015 -0.00001 0.00014 1.94192 A23 1.89711 -0.00001 0.00003 -0.00004 -0.00001 1.89710 A24 1.98677 0.00018 0.00311 -0.00036 0.00274 1.98951 A25 3.02128 0.00017 0.00275 0.00137 0.00412 3.02540 A26 2.06205 -0.00001 -0.00035 0.00006 -0.00029 2.06176 A27 2.06476 0.00001 0.00058 -0.00010 0.00048 2.06524 A28 2.15472 0.00000 -0.00022 0.00000 -0.00022 2.15450 A29 2.12640 0.00002 0.00002 0.00001 0.00002 2.12643 A30 2.11783 -0.00002 0.00007 -0.00005 0.00002 2.11785 A31 2.03865 0.00000 -0.00011 0.00004 -0.00007 2.03857 A32 2.12621 0.00002 -0.00003 0.00008 0.00005 2.12626 A33 2.05014 0.00000 -0.00019 0.00008 -0.00011 2.05003 A34 2.10642 -0.00002 0.00024 -0.00016 0.00007 2.10649 A35 1.90623 0.00000 0.00012 -0.00003 0.00009 1.90632 A36 1.87383 0.00003 -0.00021 0.00024 0.00002 1.87386 A37 1.97017 0.00001 0.00024 -0.00001 0.00023 1.97040 A38 1.85971 0.00003 0.00061 -0.00011 0.00050 1.86021 A39 1.92517 -0.00001 0.00001 0.00007 0.00008 1.92525 A40 1.92479 -0.00006 -0.00074 -0.00016 -0.00090 1.92389 A41 1.87359 0.00000 -0.00008 -0.00003 -0.00010 1.87349 A42 1.90583 -0.00001 -0.00009 -0.00005 -0.00014 1.90569 A43 1.99545 0.00001 0.00022 0.00010 0.00032 1.99576 A44 1.86055 0.00000 0.00004 0.00000 0.00004 1.86059 A45 1.89703 0.00000 -0.00009 0.00003 -0.00006 1.89697 A46 1.92590 0.00000 -0.00001 -0.00005 -0.00007 1.92583 A47 1.89864 -0.00001 -0.00011 0.00002 -0.00009 1.89855 A48 1.89578 0.00001 0.00005 0.00002 0.00007 1.89585 A49 2.00770 0.00000 -0.00006 -0.00002 -0.00008 2.00762 A50 1.85865 0.00000 0.00007 -0.00004 0.00003 1.85868 A51 1.90165 0.00001 0.00011 0.00004 0.00015 1.90180 A52 1.89577 -0.00001 -0.00004 -0.00002 -0.00006 1.89570 A53 1.93181 0.00000 -0.00002 -0.00001 -0.00003 1.93178 A54 1.89807 0.00000 0.00001 0.00003 0.00004 1.89811 A55 1.98582 -0.00002 -0.00025 -0.00014 -0.00038 1.98544 A56 1.86502 -0.00001 -0.00005 0.00003 -0.00002 1.86500 A57 1.89708 0.00001 0.00007 0.00009 0.00017 1.89724 A58 1.88161 0.00002 0.00025 0.00000 0.00025 1.88186 A59 1.97864 0.00000 0.00000 0.00004 0.00004 1.97868 A60 1.84808 -0.00001 -0.00005 0.00001 -0.00004 1.84804 A61 1.90859 -0.00001 -0.00020 -0.00005 -0.00026 1.90833 A62 1.92638 0.00001 0.00016 0.00017 0.00033 1.92671 A63 1.93639 0.00001 0.00006 -0.00009 -0.00003 1.93636 A64 1.86012 -0.00001 0.00002 -0.00008 -0.00006 1.86006 A65 1.87416 0.00000 -0.00004 -0.00001 -0.00006 1.87411 A66 1.89638 -0.00001 -0.00012 -0.00001 -0.00013 1.89626 A67 1.94102 0.00000 -0.00003 0.00000 -0.00004 1.94098 A68 1.88623 0.00000 0.00007 -0.00001 0.00005 1.88629 A69 1.92295 0.00000 0.00011 0.00002 0.00013 1.92308 A70 1.94096 0.00001 0.00002 0.00002 0.00003 1.94099 A71 1.90802 0.00000 0.00003 0.00009 0.00012 1.90814 A72 1.91682 0.00000 0.00005 -0.00008 -0.00003 1.91680 A73 1.91282 0.00000 -0.00018 0.00008 -0.00010 1.91272 A74 1.88610 0.00000 0.00006 0.00000 0.00006 1.88615 A75 1.92742 0.00000 0.00006 -0.00003 0.00003 1.92744 A76 1.91249 0.00000 -0.00001 -0.00006 -0.00007 1.91242 A77 1.90025 0.00000 -0.00012 0.00004 -0.00008 1.90017 A78 1.88001 0.00000 0.00018 -0.00005 0.00013 1.88014 A79 1.90960 0.00000 0.00001 -0.00003 -0.00002 1.90958 A80 1.94803 0.00000 0.00007 -0.00004 0.00003 1.94806 A81 1.93739 0.00000 -0.00019 0.00009 -0.00010 1.93729 A82 1.88745 0.00000 0.00006 -0.00002 0.00004 1.88749 A83 1.93440 0.00002 0.00018 -0.00001 0.00017 1.93457 A84 1.92527 -0.00001 0.00006 -0.00008 -0.00002 1.92526 A85 1.92677 -0.00002 -0.00028 0.00009 -0.00020 1.92657 A86 1.89148 0.00000 -0.00002 0.00004 0.00002 1.89151 A87 1.89247 -0.00001 -0.00007 -0.00004 -0.00012 1.89235 A88 1.89236 0.00001 0.00013 0.00001 0.00014 1.89250 D1 3.01076 0.00003 0.00019 0.00032 0.00051 3.01127 D2 -0.13817 0.00001 0.00015 0.00041 0.00056 -0.13761 D3 -3.03043 0.00005 0.00277 0.00102 0.00379 -3.02664 D4 0.10280 0.00002 0.00272 0.00112 0.00385 0.10665 D5 -1.08831 0.00002 0.00046 -0.00047 -0.00001 -1.08832 D6 1.00245 0.00001 0.00053 -0.00060 -0.00008 1.00238 D7 3.05087 -0.00001 0.00038 -0.00059 -0.00021 3.05066 D8 -2.52127 -0.00002 0.00255 -0.00129 0.00126 -2.52001 D9 1.68788 -0.00004 0.00229 -0.00101 0.00128 1.68916 D10 -0.50234 -0.00004 0.00253 -0.00141 0.00111 -0.50123 D11 0.58929 0.00001 0.00036 0.00109 0.00145 0.59074 D12 2.59810 0.00000 0.00055 0.00085 0.00139 2.59949 D13 -1.59437 0.00001 0.00066 0.00083 0.00149 -1.59288 D14 -1.42990 -0.00001 -0.00007 0.00135 0.00128 -1.42861 D15 0.57892 -0.00001 0.00012 0.00111 0.00123 0.58014 D16 2.66963 0.00000 0.00023 0.00109 0.00132 2.67095 D17 2.76406 0.00002 0.00012 0.00162 0.00174 2.76580 D18 -1.51031 0.00001 0.00030 0.00138 0.00168 -1.50863 D19 0.58041 0.00002 0.00041 0.00136 0.00178 0.58218 D20 1.17458 -0.00002 -0.00290 0.00036 -0.00254 1.17204 D21 -0.92477 -0.00001 -0.00284 0.00045 -0.00240 -0.92717 D22 -3.00478 -0.00002 -0.00303 0.00057 -0.00245 -3.00724 D23 -1.00627 0.00000 -0.00241 0.00015 -0.00226 -1.00854 D24 -3.10562 0.00001 -0.00235 0.00023 -0.00212 -3.10774 D25 1.09755 0.00000 -0.00254 0.00036 -0.00218 1.09537 D26 -3.02082 0.00000 -0.00262 0.00027 -0.00235 -3.02317 D27 1.16301 0.00000 -0.00256 0.00035 -0.00221 1.16081 D28 -0.91700 -0.00001 -0.00274 0.00048 -0.00226 -0.91926 D29 -3.07367 0.00000 -0.00108 0.00111 0.00003 -3.07365 D30 -0.97874 0.00001 -0.00094 0.00110 0.00015 -0.97859 D31 1.11237 0.00001 -0.00092 0.00111 0.00019 1.11256 D32 1.04805 0.00000 -0.00111 0.00096 -0.00015 1.04790 D33 -3.14021 0.00001 -0.00097 0.00095 -0.00002 -3.14023 D34 -1.04910 0.00001 -0.00095 0.00096 0.00002 -1.04908 D35 -1.02409 -0.00001 -0.00133 0.00112 -0.00020 -1.02429 D36 1.07085 0.00000 -0.00119 0.00112 -0.00008 1.07077 D37 -3.12123 0.00000 -0.00117 0.00113 -0.00004 -3.12127 D38 2.95682 -0.00007 -0.00145 -0.01006 -0.01151 2.94531 D39 2.08551 -0.00003 -0.00669 0.00812 0.00142 2.08694 D40 -0.99649 -0.00002 -0.00697 0.00890 0.00193 -0.99456 D41 -3.08232 -0.00001 -0.00046 0.00057 0.00010 -3.08222 D42 0.02854 0.00000 -0.00002 0.00058 0.00055 0.02909 D43 -0.00363 -0.00001 -0.00014 -0.00026 -0.00040 -0.00403 D44 3.10724 -0.00001 0.00030 -0.00025 0.00005 3.10729 D45 2.57008 0.00000 -0.00059 -0.00050 -0.00108 2.56899 D46 0.45489 0.00000 -0.00071 -0.00045 -0.00115 0.45374 D47 -1.59297 0.00000 -0.00089 -0.00038 -0.00126 -1.59423 D48 -0.50853 0.00001 -0.00088 0.00033 -0.00055 -0.50908 D49 -2.62372 0.00001 -0.00100 0.00038 -0.00062 -2.62434 D50 1.61161 0.00000 -0.00118 0.00045 -0.00073 1.61088 D51 -3.09693 -0.00001 0.00031 -0.00029 0.00002 -3.09690 D52 0.07637 -0.00001 -0.00013 -0.00030 -0.00044 0.07594 D53 0.07202 0.00001 0.00122 0.00007 0.00129 0.07331 D54 -3.03787 0.00000 0.00078 0.00006 0.00083 -3.03704 D55 -1.23942 0.00000 0.00019 -0.00006 0.00013 -1.23928 D56 2.92931 -0.00001 0.00002 -0.00029 -0.00028 2.92903 D57 0.93126 0.00000 0.00012 -0.00018 -0.00007 0.93119 D58 1.87601 -0.00002 -0.00068 -0.00040 -0.00108 1.87493 D59 -0.23846 -0.00003 -0.00085 -0.00064 -0.00149 -0.23995 D60 -2.23651 -0.00001 -0.00075 -0.00053 -0.00128 -2.23779 D61 2.49346 0.00000 -0.00101 0.00003 -0.00098 2.49248 D62 -1.75352 0.00000 -0.00102 0.00000 -0.00102 -1.75454 D63 0.38843 0.00000 -0.00110 0.00001 -0.00109 0.38734 D64 -0.62210 0.00001 -0.00015 0.00037 0.00022 -0.62188 D65 1.41410 0.00001 -0.00016 0.00034 0.00019 1.41429 D66 -2.72713 0.00001 -0.00024 0.00035 0.00012 -2.72701 D67 2.14596 0.00000 -0.00128 0.00016 -0.00112 2.14484 D68 0.13605 -0.00005 -0.00194 0.00018 -0.00176 0.13430 D69 -1.98884 0.00000 -0.00102 0.00023 -0.00079 -1.98964 D70 -1.02600 0.00000 -0.00085 0.00017 -0.00068 -1.02667 D71 -3.03590 -0.00004 -0.00151 0.00019 -0.00132 -3.03722 D72 1.12239 0.00000 -0.00059 0.00024 -0.00035 1.12204 D73 2.77269 0.00000 0.00075 -0.00011 0.00064 2.77334 D74 0.76213 0.00000 0.00079 -0.00007 0.00073 0.76286 D75 -1.40482 0.00000 0.00072 -0.00003 0.00069 -1.40413 D76 -1.37267 0.00000 0.00108 -0.00010 0.00098 -1.37170 D77 2.89995 0.00000 0.00112 -0.00006 0.00106 2.90101 D78 0.73300 0.00000 0.00105 -0.00002 0.00103 0.73403 D79 0.67680 0.00000 0.00138 -0.00029 0.00109 0.67789 D80 -1.33376 0.00000 0.00142 -0.00024 0.00118 -1.33258 D81 2.78247 0.00000 0.00135 -0.00021 0.00114 2.78361 D82 -3.09057 0.00000 0.00018 -0.00009 0.00009 -3.09048 D83 -1.07414 0.00000 0.00023 -0.00012 0.00011 -1.07403 D84 1.05432 0.00000 0.00016 -0.00015 0.00002 1.05433 D85 -0.99796 0.00000 0.00016 -0.00005 0.00012 -0.99784 D86 1.01847 0.00000 0.00021 -0.00007 0.00014 1.01861 D87 -3.13626 0.00000 0.00015 -0.00010 0.00005 -3.13621 D88 1.03642 0.00001 0.00014 -0.00006 0.00009 1.03651 D89 3.05285 0.00000 0.00019 -0.00009 0.00011 3.05296 D90 -1.10188 0.00000 0.00013 -0.00011 0.00002 -1.10187 D91 1.12056 0.00000 -0.00078 0.00008 -0.00070 1.11987 D92 -3.11886 -0.00001 -0.00084 0.00013 -0.00072 -3.11958 D93 -1.02156 0.00000 -0.00068 0.00007 -0.00061 -1.02217 D94 -1.01612 0.00001 -0.00067 0.00003 -0.00063 -1.01676 D95 1.02764 0.00000 -0.00074 0.00008 -0.00066 1.02698 D96 3.12494 0.00000 -0.00057 0.00002 -0.00055 3.12439 D97 -3.03416 0.00000 -0.00079 0.00008 -0.00072 -3.03488 D98 -0.99040 -0.00001 -0.00086 0.00012 -0.00074 -0.99114 D99 1.10690 0.00000 -0.00069 0.00006 -0.00063 1.10627 D100 1.39506 0.00000 0.00048 0.00020 0.00067 1.39573 D101 -2.81832 0.00000 0.00053 0.00035 0.00088 -2.81744 D102 -0.76045 0.00001 0.00069 0.00031 0.00100 -0.75945 D103 -0.76600 0.00001 0.00062 0.00023 0.00085 -0.76515 D104 1.30381 0.00000 0.00067 0.00039 0.00106 1.30486 D105 -2.92151 0.00001 0.00084 0.00034 0.00118 -2.92033 D106 -2.78157 0.00000 0.00050 0.00015 0.00066 -2.78091 D107 -0.71176 0.00000 0.00056 0.00031 0.00087 -0.71090 D108 1.34610 0.00000 0.00072 0.00026 0.00099 1.34709 D109 -2.98651 0.00000 0.00012 -0.00001 0.00011 -2.98640 D110 1.23009 0.00000 0.00001 -0.00002 -0.00001 1.23008 D111 -0.87177 0.00000 0.00010 0.00005 0.00015 -0.87162 D112 1.22064 0.00000 0.00012 -0.00001 0.00012 1.22075 D113 -0.84595 0.00000 0.00001 -0.00002 -0.00001 -0.84596 D114 -2.94781 0.00000 0.00010 0.00006 0.00016 -2.94765 D115 -0.87044 0.00000 -0.00004 -0.00002 -0.00006 -0.87050 D116 -2.93703 -0.00001 -0.00016 -0.00002 -0.00018 -2.93721 D117 1.24430 0.00000 -0.00006 0.00005 -0.00001 1.24428 D118 0.91470 0.00000 0.00088 -0.00020 0.00068 0.91538 D119 2.98774 0.00000 0.00107 -0.00026 0.00081 2.98855 D120 -1.18841 0.00000 0.00106 -0.00025 0.00081 -1.18760 D121 3.01769 0.00000 0.00084 -0.00006 0.00077 3.01846 D122 -1.19245 0.00001 0.00102 -0.00012 0.00091 -1.19155 D123 0.91458 0.00001 0.00102 -0.00011 0.00091 0.91549 D124 -1.18980 0.00000 0.00093 -0.00012 0.00082 -1.18898 D125 0.88325 0.00000 0.00112 -0.00018 0.00095 0.88420 D126 2.99028 0.00000 0.00112 -0.00017 0.00095 2.99123 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.020597 0.001800 NO RMS Displacement 0.005097 0.001200 NO Predicted change in Energy=-1.153803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831225 -1.133286 -1.296919 2 8 0 -3.426789 1.068167 0.471490 3 8 0 -3.053737 -1.756810 -1.310842 4 8 0 -1.248845 -1.089550 -2.389816 5 6 0 -3.752208 -2.012764 -0.084832 6 1 0 -4.244020 -2.972732 -0.260494 7 6 0 -4.808436 -0.961515 0.266323 8 1 0 -5.262753 -0.581534 -0.658281 9 1 0 -5.602534 -1.481604 0.818233 10 6 0 -4.351101 0.215139 1.136225 11 1 0 -3.868911 -0.196670 2.038395 12 8 0 -1.427550 -0.663316 -0.186870 13 1 0 0.026142 0.253693 -0.301669 14 1 0 -2.630777 0.531980 0.270889 15 7 0 0.880151 0.841692 -0.257750 16 7 0 3.191468 0.922960 -0.311816 17 6 0 2.049102 0.253328 -0.419858 18 6 0 2.049030 -1.224295 -0.694892 19 1 0 2.572236 -1.415759 -1.639200 20 1 0 1.011187 -1.527429 -0.846680 21 6 0 2.682916 -2.045912 0.443732 22 1 0 2.311151 -3.071546 0.352151 23 1 0 2.320772 -1.665957 1.407559 24 6 0 4.213051 -2.075349 0.424431 25 1 0 4.563702 -2.722986 1.235949 26 1 0 4.543253 -2.543601 -0.513276 27 6 0 4.888543 -0.708157 0.552056 28 1 0 4.667992 -0.256342 1.527778 29 1 0 5.974635 -0.845924 0.503872 30 6 0 4.492658 0.279858 -0.546829 31 1 0 5.219879 1.091046 -0.608821 32 1 0 4.484343 -0.207780 -1.527239 33 6 0 3.213619 2.338993 0.084785 34 1 0 4.089827 2.486095 0.720920 35 1 0 3.339308 2.952863 -0.814464 36 6 0 1.948315 2.719261 0.838209 37 1 0 1.922784 3.802279 0.978580 38 1 0 1.949183 2.248470 1.827121 39 6 0 0.729962 2.256607 0.054824 40 1 0 -0.188322 2.373484 0.633403 41 1 0 0.621948 2.825627 -0.875455 42 6 0 -5.530201 1.076457 1.563497 43 1 0 -6.250378 0.490693 2.144132 44 1 0 -5.186222 1.911723 2.181976 45 1 0 -6.043646 1.484292 0.684540 46 1 0 -3.031224 -2.136861 0.728565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.243377 0.000000 3 O 1.372411 3.361008 0.000000 4 O 1.239155 4.193597 2.206141 0.000000 5 C 2.435736 3.147623 1.434041 3.525919 0.000000 6 H 3.206137 4.187187 1.999618 4.129342 1.092829 7 C 3.367048 2.463869 2.489761 4.443215 1.531030 8 H 3.533790 2.714528 2.585897 4.400881 2.158474 9 H 4.337967 3.369782 3.332426 5.422167 2.126349 10 C 3.753427 1.422632 3.399981 4.874338 2.610211 11 H 4.019171 2.061669 3.783641 5.222168 2.796410 12 O 1.271233 2.725515 2.259099 2.250907 2.689880 13 H 2.522707 3.630961 3.813950 2.791102 4.411324 14 H 2.422894 0.980496 2.814130 3.408585 2.803545 15 N 3.511691 4.374108 4.830807 3.578830 5.443948 16 N 5.515979 6.666032 6.868902 5.299496 7.542190 17 C 4.212941 5.607481 5.556390 4.069460 6.237195 18 C 3.927735 6.049829 5.167321 3.710378 5.886274 19 H 4.425768 6.827387 5.645858 3.907748 6.539959 20 H 2.904716 5.307573 4.097765 2.771417 4.848288 21 C 4.923436 6.857605 6.005938 4.939875 6.456880 22 H 4.861642 7.076399 5.768545 4.911239 6.170599 23 H 4.983675 6.433204 6.023563 5.243517 6.263273 24 C 6.354825 8.261421 7.477891 6.222869 7.981768 25 H 7.059580 8.877229 8.089810 7.042726 8.450044 26 H 6.575489 8.805465 7.679155 6.259718 8.323463 27 C 6.982458 8.503327 8.224955 6.816715 8.761860 28 H 7.140572 8.270160 8.362671 7.144980 8.751302 29 H 8.016039 9.594351 9.253886 7.785335 9.814253 30 C 6.523121 8.023469 7.853650 6.183586 8.570144 31 H 7.425577 8.713923 8.778145 7.054879 9.508235 32 H 6.387176 8.258873 7.698635 5.864384 8.554489 33 C 6.278238 6.771968 7.615978 6.147531 8.215187 34 H 7.227064 7.653251 8.553410 7.138861 9.076700 35 H 6.607858 7.140436 7.956031 6.314585 8.687888 36 C 5.803948 5.634921 7.047989 5.928660 7.465924 37 H 6.605323 6.029133 7.804530 6.733150 8.194578 38 H 5.957129 5.668503 7.135706 6.257181 7.370179 39 C 4.458505 4.343337 5.682336 4.592245 6.191678 40 H 4.326975 3.495388 5.389807 4.717750 5.697044 41 H 4.676396 4.614672 5.890582 4.595842 6.570262 42 C 5.171786 2.369998 4.735198 6.216935 3.927026 43 H 5.831557 3.332246 5.215997 6.933195 4.180482 44 H 5.712337 2.594793 5.495944 6.738832 4.753568 45 H 5.340635 2.658287 4.840025 6.250316 4.251120 46 H 2.559247 3.239563 2.074639 3.741395 1.093998 6 7 8 9 10 6 H 0.000000 7 C 2.154320 0.000000 8 H 2.629426 1.098036 0.000000 9 H 2.287503 1.098038 1.762291 0.000000 10 C 3.482070 1.533101 2.164729 2.132168 0.000000 11 H 3.623826 2.146609 3.059899 2.478971 1.102726 12 O 3.642983 3.424134 3.864932 4.371535 3.327073 13 H 5.352177 5.017219 5.366302 5.995618 4.607525 14 H 3.894602 2.640595 3.005090 3.631176 1.951591 15 N 6.388033 5.990512 6.318328 6.969982 5.449930 16 N 8.394375 8.239172 8.594033 9.186589 7.712858 17 C 7.073630 6.998036 7.363223 7.942945 6.586763 18 C 6.545855 6.929490 7.340072 7.803985 6.810774 19 H 7.126454 7.636208 7.940100 8.536403 7.635143 20 H 5.481763 5.952063 6.347641 6.820216 5.976838 21 C 7.024056 7.571508 8.154293 8.313084 7.420868 22 H 6.584479 7.426178 8.036489 8.085268 7.470118 23 H 6.898301 7.254258 7.934326 7.947331 6.937293 24 C 8.532085 9.091361 9.653736 9.841409 8.893688 25 H 8.937432 9.585402 10.233922 10.250262 9.387025 26 H 8.801377 9.516557 10.001425 10.287748 9.457327 27 C 9.444165 9.704495 10.223980 10.522916 9.304018 28 H 9.486867 9.585991 10.173706 10.367662 9.039891 29 H 10.465586 10.786306 11.300416 11.598868 10.399353 30 C 9.326890 9.418735 9.794002 10.338232 9.002718 31 H 10.305387 10.273557 10.615345 11.215151 9.768114 32 H 9.243048 9.494247 9.792889 10.434029 9.237856 33 C 9.162424 8.676385 8.996138 9.636361 7.927248 34 H 10.010743 9.553625 9.938979 10.473489 8.750942 35 H 9.639835 9.103635 9.301172 10.113690 8.393015 36 C 8.482390 7.715493 8.070578 8.640774 6.785431 37 H 9.244758 8.277099 8.574910 9.196496 7.228697 38 H 8.365097 7.642349 8.136226 8.482908 6.656226 39 C 7.223982 6.408970 6.669048 7.393072 5.581597 40 H 6.769768 5.709852 6.012522 6.649026 4.715931 41 H 7.594524 6.718271 6.803353 7.756609 5.965964 42 C 4.623541 2.521296 2.785096 2.665394 1.521417 43 H 4.669369 2.777457 3.158891 2.463263 2.167732 44 H 5.541778 3.473894 3.780112 3.680731 2.160884 45 H 4.898653 2.771754 2.584685 3.001498 2.163210 46 H 1.774201 2.180272 3.053213 2.655002 2.727667 11 12 13 14 15 11 H 0.000000 12 O 3.336137 0.000000 13 H 4.566199 1.722587 0.000000 14 H 2.277714 1.756711 2.732122 0.000000 15 N 5.376251 2.756004 1.037787 3.563987 0.000000 16 N 7.525027 4.885408 3.235322 5.864380 2.313377 17 C 6.424047 3.603002 2.026409 4.738781 1.318672 18 C 6.599160 3.558004 2.535971 5.090956 2.413643 19 H 7.516599 4.321310 3.325455 5.874817 3.141280 20 H 5.823224 2.670109 2.107071 4.330593 2.444738 21 C 6.992073 4.382369 3.591970 5.908531 3.475671 22 H 7.021503 4.479732 4.087292 6.116752 4.211077 23 H 6.392882 4.194927 3.445554 5.535412 3.337206 24 C 8.452954 5.846700 4.845809 7.325280 4.481375 25 H 8.839410 6.493209 5.640420 7.955293 5.339158 26 H 9.098551 6.268373 5.317323 7.844796 4.994378 27 C 8.897406 6.359328 5.029606 7.626085 4.373216 28 H 8.552368 6.345177 5.015354 7.448037 4.329148 29 H 9.983571 7.436586 6.102673 8.718143 5.420505 30 C 8.765062 6.005665 4.473315 7.174647 3.667346 31 H 9.553642 6.887970 5.269762 7.919548 4.361039 32 H 9.082441 6.079028 4.646561 7.376005 3.962725 33 C 7.772285 5.534266 3.828554 6.120204 2.793620 34 H 8.501441 6.417501 4.747930 7.013389 3.736827 35 H 8.367603 6.016108 4.304131 6.533038 3.288529 36 C 6.616889 4.887645 3.327626 5.106284 2.422265 37 H 7.117482 5.703030 4.222410 5.650718 3.373525 38 H 6.314552 4.892544 3.494134 5.132663 2.732863 39 C 5.576985 3.638575 2.152700 3.783595 1.456793 40 H 4.703874 3.380930 2.326772 3.080283 2.069342 41 H 6.147570 4.104548 2.701677 4.141877 2.093855 42 C 2.146221 4.787729 5.918509 3.220862 6.668184 43 H 2.480934 5.479505 6.740387 4.075813 7.532376 44 H 2.490229 5.135160 6.007187 3.476527 6.625565 45 H 3.063989 5.165261 6.271309 3.567307 7.017109 46 H 2.486306 2.362441 4.015423 2.737250 5.014325 16 17 18 19 20 16 N 0.000000 17 C 1.328564 0.000000 18 C 2.462238 1.503002 0.000000 19 H 2.759529 2.132209 1.096412 0.000000 20 H 3.323268 2.104885 1.091810 1.754261 0.000000 21 C 3.105427 2.536535 1.540561 2.178978 2.174549 22 H 4.143897 3.423369 2.139472 2.602936 2.347636 23 H 3.227515 2.664003 2.165458 3.067339 2.610708 24 C 3.252007 3.289109 2.580729 2.717702 3.488247 25 H 4.191841 4.233599 3.506822 3.733800 4.288014 26 H 3.726252 3.748644 2.827490 2.534687 3.690427 27 C 2.507365 3.151428 3.143900 3.266126 4.202565 28 H 2.637230 3.303276 3.568775 3.970666 4.541578 29 H 3.397104 4.179886 4.121962 4.061254 5.188859 30 C 1.470342 2.446997 2.873276 2.785033 3.934061 31 H 2.056918 3.285012 3.927148 3.788900 4.962466 32 H 2.104127 2.714649 2.767102 2.264487 3.777227 33 C 1.470691 2.441467 3.828993 4.181107 4.546158 34 H 2.077736 3.232829 4.465016 4.806008 5.295637 35 H 2.096430 3.017919 4.373530 4.511479 5.049178 36 C 2.468742 2.770147 4.232278 4.860578 4.663844 37 H 3.400758 3.816626 5.299329 5.873881 5.706871 38 H 2.806297 3.006574 4.293090 5.082337 4.720854 39 C 2.823483 2.445114 3.797196 4.444094 3.900094 40 H 3.797426 3.257374 4.440059 5.209968 4.341266 41 H 3.246577 2.976753 4.297794 4.730358 4.370519 42 C 8.922325 7.877631 8.236415 9.061893 7.441703 43 H 9.765603 8.689750 8.937641 9.787067 8.108521 44 H 8.796723 7.865730 8.394037 9.266455 7.707685 45 H 9.305652 8.259996 8.644691 9.383149 7.822134 46 H 7.011904 5.730758 5.354250 6.125771 4.381084 21 22 23 24 25 21 C 0.000000 22 H 1.094770 0.000000 23 H 1.097487 1.757742 0.000000 24 C 1.530540 2.148222 2.171374 0.000000 25 H 2.150208 2.444704 2.485457 1.095880 0.000000 26 H 2.150445 2.451524 3.065826 1.098903 1.758518 27 C 2.581882 3.502644 2.871012 1.530291 2.152386 28 H 2.884137 3.855149 2.740603 2.175577 2.486036 29 H 3.504141 4.289234 3.852248 2.149645 2.459681 30 C 3.108952 4.098663 3.510401 2.562913 3.492909 31 H 4.169478 5.168300 4.480141 3.479564 4.287258 32 H 3.241696 4.056603 3.926876 2.714853 3.737347 33 C 4.431465 5.491800 4.311210 4.538793 5.363911 34 H 4.753453 5.846969 4.565147 4.572730 5.255886 35 H 5.196312 6.221865 5.225734 5.251781 6.157808 36 C 4.837574 5.822486 4.437682 5.318696 6.051158 37 H 5.921587 6.913227 5.499456 6.332370 7.044130 38 H 4.570979 5.532552 3.954346 5.078194 5.648060 39 C 4.740986 5.565768 4.443768 5.570850 6.394449 40 H 5.273617 5.997901 4.817878 6.261619 6.994198 41 H 5.451581 6.255963 5.317187 6.213316 7.126189 42 C 8.857672 8.953217 8.317628 10.303510 10.790271 43 H 9.440840 9.444603 8.868951 10.909872 11.317989 44 H 8.978178 9.186502 8.351914 10.360118 10.836813 45 H 9.416645 9.522015 8.967180 10.859951 11.424582 46 H 5.721957 5.436570 5.415409 7.250918 7.634389 26 27 28 29 30 26 H 0.000000 27 C 2.150119 0.000000 28 H 3.068064 1.097640 0.000000 29 H 2.442448 1.095855 1.761620 0.000000 30 C 2.824111 1.529852 2.149941 2.137197 0.000000 31 H 3.698325 2.166691 2.585553 2.357879 1.091201 32 H 2.547086 2.176516 3.060917 2.598770 1.095018 33 C 5.095619 3.508396 3.306538 4.235864 2.504979 34 H 5.198719 3.296924 2.916548 3.834313 2.576227 35 H 5.634831 4.203638 4.189331 4.807675 2.923492 36 C 6.021456 4.524823 4.089787 5.388282 3.787176 37 H 7.025858 5.414950 4.930536 6.184547 4.619369 38 H 5.930481 4.359733 3.708856 5.246954 3.997542 39 C 6.156779 5.131361 4.898223 6.110150 4.292716 40 H 6.919567 5.939502 5.594611 6.954380 5.261919 41 H 6.658560 5.720949 5.625347 6.635818 4.644495 42 C 10.903775 10.618761 10.284978 11.712370 10.273547 43 H 11.522640 11.315808 10.961239 12.406770 11.076938 44 H 11.035261 10.536664 10.111083 11.618320 10.187741 45 H 11.390396 11.150656 10.884854 12.243432 10.676171 46 H 7.686372 8.049538 7.965741 9.100687 8.004746 31 32 33 34 35 31 H 0.000000 32 H 1.752556 0.000000 33 C 2.462426 3.270996 0.000000 34 H 2.234142 3.530839 1.092726 0.000000 35 H 2.654280 3.436397 1.096030 1.771597 0.000000 36 C 3.930408 4.538100 1.520936 2.157359 2.172730 37 H 4.554279 5.377851 2.146236 2.548490 2.437837 38 H 4.239209 4.869490 2.154699 2.421261 3.067016 39 C 4.685970 4.761461 2.485203 3.432935 2.837097 40 H 5.695297 5.758915 3.446066 4.280526 3.856964 41 H 4.921467 4.954238 2.806355 3.832739 2.721020 42 C 10.967379 10.559026 8.957398 9.759199 9.372502 43 H 11.811264 11.366665 9.860241 10.626712 10.333327 44 H 10.805044 10.572152 8.668223 9.407958 9.096553 45 H 11.344356 10.890070 9.315963 10.182937 9.614756 46 H 8.960395 8.080455 7.710109 8.490062 8.298789 36 37 38 39 40 36 C 0.000000 37 H 1.092375 0.000000 38 H 1.095259 1.770605 0.000000 39 C 1.520567 2.159919 2.151186 0.000000 40 H 2.174103 2.572426 2.451432 1.091631 0.000000 41 H 2.169610 2.466469 3.065711 1.095843 1.771334 42 C 7.691102 7.957338 7.575243 6.546640 5.575216 43 H 8.595959 8.895263 8.391846 7.497253 6.525008 44 H 7.304755 7.453881 7.152155 6.296424 5.252647 45 H 8.088275 8.302020 8.110165 6.846516 5.922676 46 H 6.956274 7.738094 6.726248 5.822630 5.332388 41 42 43 44 45 41 H 0.000000 42 C 6.845219 0.000000 43 H 7.861214 1.094948 0.000000 44 H 6.627061 1.094764 1.775721 0.000000 45 H 6.975880 1.096595 1.777747 1.777692 0.000000 46 H 6.367483 4.155407 4.389854 4.811180 4.710560 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838398 -1.291386 0.970664 2 8 0 3.364711 1.394220 -0.017964 3 8 0 3.091544 -1.839341 0.857159 4 8 0 1.223084 -1.591231 2.003614 5 6 0 3.837923 -1.698857 -0.359252 6 1 0 4.374997 -2.646598 -0.446510 7 6 0 4.846241 -0.546820 -0.346725 8 1 0 5.252633 -0.432093 0.666867 9 1 0 5.682640 -0.850181 -0.990229 10 6 0 4.352131 0.810796 -0.859690 11 1 0 3.918968 0.657945 -1.862192 12 8 0 1.442544 -0.537544 0.026707 13 1 0 -0.060757 0.243828 0.337914 14 1 0 2.592988 0.789400 -0.014902 15 7 0 -0.943314 0.782259 0.428404 16 7 0 -3.256268 0.745517 0.403717 17 6 0 -2.083385 0.122773 0.363505 18 6 0 -2.012382 -1.369724 0.200950 19 1 0 -2.551765 -1.848852 1.026554 20 1 0 -0.964668 -1.659201 0.303651 21 6 0 -2.568223 -1.852347 -1.152359 22 1 0 -2.145032 -2.843631 -1.344154 23 1 0 -2.199105 -1.194225 -1.949293 24 6 0 -4.094520 -1.951476 -1.208458 25 1 0 -4.386421 -2.350461 -2.186495 26 1 0 -4.426284 -2.685084 -0.460567 27 6 0 -4.838071 -0.636154 -0.965868 28 1 0 -4.613776 0.088072 -1.759595 29 1 0 -5.916197 -0.828254 -1.006366 30 6 0 -4.527524 0.006912 0.387081 31 1 0 -5.298514 0.733458 0.648661 32 1 0 -4.521599 -0.743142 1.184858 33 6 0 -3.342498 2.213420 0.431282 34 1 0 -4.206506 2.501006 -0.172732 35 1 0 -3.526796 2.534335 1.462945 36 6 0 -2.078002 2.849452 -0.125278 37 1 0 -2.106282 3.926722 0.053531 38 1 0 -2.025068 2.685918 -1.206965 39 6 0 -0.859898 2.232103 0.543472 40 1 0 0.067217 2.550793 0.063312 41 1 0 -0.809430 2.511128 1.601994 42 6 0 5.495443 1.808550 -0.969386 43 1 0 6.262396 1.447563 -1.662481 44 1 0 5.125421 2.771728 -1.335280 45 1 0 5.960687 1.965665 0.011115 46 1 0 3.148472 -1.612557 -1.204261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670247 0.1502667 0.1314174 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3399195350 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3030077543 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373514916 A.U. after 10 cycles Convg = 0.2910D-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 6 0.000112765 0.000067838 -0.000041410 2 8 -0.000012468 0.000043734 0.000003475 3 8 -0.000069046 -0.000112635 0.000063355 4 8 -0.000047169 -0.000001913 0.000046093 5 6 0.000013512 0.000050556 -0.000126800 6 1 -0.000022983 -0.000000548 0.000004986 7 6 0.000026759 0.000021552 0.000059988 8 1 -0.000012589 0.000006522 -0.000012269 9 1 -0.000003750 -0.000012072 0.000012281 10 6 0.000004328 -0.000015417 -0.000009492 11 1 0.000008118 -0.000006642 0.000026782 12 8 -0.000051491 -0.000010930 -0.000057090 13 1 0.000049211 -0.000010067 0.000109648 14 1 0.000008214 -0.000035185 0.000005026 15 7 0.000009538 0.000029531 -0.000075348 16 7 0.000019921 -0.000026336 -0.000024034 17 6 -0.000024134 0.000007536 0.000024359 18 6 -0.000005589 0.000022985 -0.000034200 19 1 -0.000002314 -0.000000436 -0.000010476 20 1 -0.000008948 -0.000013994 0.000014366 21 6 0.000010550 -0.000015478 0.000005624 22 1 -0.000002105 -0.000001270 -0.000008091 23 1 -0.000001317 0.000002928 -0.000003209 24 6 -0.000008649 0.000000774 -0.000007576 25 1 -0.000005066 -0.000007840 -0.000007397 26 1 0.000001166 -0.000001795 -0.000009590 27 6 0.000007367 0.000005549 0.000001789 28 1 0.000001357 -0.000007745 -0.000002332 29 1 -0.000001075 0.000001342 -0.000006012 30 6 -0.000002986 -0.000003880 0.000004313 31 1 -0.000004792 0.000005271 -0.000017841 32 1 -0.000000962 -0.000002250 -0.000005476 33 6 -0.000005256 0.000017754 0.000014958 34 1 0.000002944 -0.000000675 -0.000004407 35 1 0.000001345 -0.000003244 -0.000010344 36 6 0.000003467 -0.000007732 -0.000007559 37 1 0.000000322 0.000000192 0.000002609 38 1 0.000000409 -0.000007478 0.000003439 39 6 0.000006607 0.000016316 0.000013043 40 1 -0.000000320 0.000002324 0.000008740 41 1 -0.000005030 -0.000001093 -0.000004330 42 6 0.000004847 0.000004471 0.000010661 43 1 0.000001494 -0.000009782 0.000016293 44 1 0.000016805 0.000021302 0.000020968 45 1 -0.000014666 0.000006926 -0.000013625 46 1 0.000001661 -0.000018967 0.000026114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126800 RMS 0.000028602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092448 RMS 0.000015090 Search for a local minimum. Step number 32 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -2.54D-06 DEPred=-1.15D-06 R= 2.20D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.4669D+00 5.3972D-02 Trust test= 2.20D+00 RLast= 1.80D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00016 0.00392 0.00428 0.00564 0.00565 Eigenvalues --- 0.00603 0.00652 0.00741 0.00802 0.00961 Eigenvalues --- 0.01091 0.01224 0.01410 0.01584 0.01776 Eigenvalues --- 0.01824 0.02378 0.02676 0.02732 0.03022 Eigenvalues --- 0.03473 0.03659 0.03698 0.03843 0.03941 Eigenvalues --- 0.04496 0.04591 0.04671 0.04735 0.04769 Eigenvalues --- 0.04771 0.04993 0.05084 0.05243 0.05254 Eigenvalues --- 0.05603 0.05670 0.05690 0.05733 0.05826 Eigenvalues --- 0.05906 0.06112 0.06311 0.06482 0.06845 Eigenvalues --- 0.07229 0.07422 0.07758 0.07872 0.08163 Eigenvalues --- 0.08528 0.08606 0.08733 0.09082 0.09113 Eigenvalues --- 0.09225 0.09322 0.09455 0.09662 0.09861 Eigenvalues --- 0.10746 0.11946 0.12077 0.12454 0.12656 Eigenvalues --- 0.12736 0.13783 0.14273 0.15986 0.16070 Eigenvalues --- 0.16100 0.16457 0.17104 0.17767 0.19397 Eigenvalues --- 0.19767 0.20402 0.20604 0.22063 0.22560 Eigenvalues --- 0.23436 0.23698 0.25823 0.26160 0.27437 Eigenvalues --- 0.27627 0.28807 0.28968 0.29105 0.29199 Eigenvalues --- 0.29753 0.29882 0.30381 0.31335 0.31756 Eigenvalues --- 0.33385 0.33775 0.33826 0.33906 0.33928 Eigenvalues --- 0.33937 0.33972 0.34058 0.34105 0.34130 Eigenvalues --- 0.34146 0.34149 0.34161 0.34206 0.34232 Eigenvalues --- 0.34246 0.34271 0.34274 0.34462 0.34506 Eigenvalues --- 0.34540 0.34600 0.34638 0.34711 0.34928 Eigenvalues --- 0.35197 0.36878 0.39636 0.41704 0.45601 Eigenvalues --- 0.49114 0.50917 0.54260 0.56784 0.61760 Eigenvalues --- 0.73098 0.872911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.76693909D-07. DIIS coeffs: 1.39849 -0.37938 -0.13403 0.12281 -0.00788 Iteration 1 RMS(Cart)= 0.00235557 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59348 0.00009 0.00031 0.00009 0.00040 2.59388 R2 2.34166 -0.00006 -0.00004 -0.00006 -0.00010 2.34156 R3 2.40228 -0.00001 -0.00022 0.00006 -0.00016 2.40212 R4 2.68839 0.00000 -0.00005 0.00002 -0.00003 2.68836 R5 1.85287 0.00001 -0.00009 0.00001 -0.00008 1.85279 R6 2.70995 -0.00005 -0.00023 -0.00002 -0.00025 2.70970 R7 2.06515 0.00001 0.00001 0.00003 0.00004 2.06519 R8 2.89323 0.00003 0.00004 0.00001 0.00005 2.89328 R9 2.06736 0.00002 0.00002 0.00003 0.00005 2.06741 R10 2.07499 0.00002 -0.00005 0.00007 0.00002 2.07501 R11 2.07499 0.00001 -0.00002 0.00004 0.00001 2.07501 R12 2.89714 0.00001 -0.00008 0.00005 -0.00003 2.89711 R13 2.08385 0.00002 -0.00004 0.00005 0.00001 2.08386 R14 2.87506 0.00001 0.00001 0.00001 0.00002 2.87508 R15 3.25522 0.00004 0.00005 0.00028 0.00033 3.25555 R16 3.31970 -0.00002 0.00017 -0.00006 0.00011 3.31981 R17 1.96113 0.00001 0.00003 -0.00001 0.00002 1.96115 R18 2.49193 -0.00002 0.00004 -0.00004 0.00000 2.49193 R19 2.75294 0.00001 -0.00004 0.00005 0.00001 2.75295 R20 2.51062 0.00000 -0.00005 0.00003 -0.00002 2.51060 R21 2.77854 -0.00001 0.00006 -0.00004 0.00002 2.77856 R22 2.77920 0.00002 0.00007 0.00001 0.00008 2.77929 R23 2.84026 0.00000 0.00005 -0.00003 0.00001 2.84027 R24 2.07192 0.00001 -0.00002 0.00001 0.00000 2.07191 R25 2.06322 0.00001 -0.00003 0.00003 0.00001 2.06323 R26 2.91124 0.00001 0.00004 0.00003 0.00006 2.91130 R27 2.06882 0.00000 -0.00002 0.00001 -0.00001 2.06880 R28 2.07395 0.00000 -0.00001 0.00002 0.00000 2.07395 R29 2.89230 0.00000 -0.00002 -0.00001 -0.00002 2.89228 R30 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 R31 2.07663 0.00000 -0.00001 0.00001 0.00001 2.07663 R32 2.89183 0.00001 -0.00001 0.00002 0.00001 2.89184 R33 2.07424 0.00000 -0.00001 0.00000 -0.00001 2.07423 R34 2.07087 0.00000 -0.00001 0.00000 -0.00001 2.07085 R35 2.89100 0.00001 -0.00001 0.00002 0.00001 2.89101 R36 2.06207 0.00000 -0.00001 0.00001 0.00000 2.06207 R37 2.06928 0.00000 -0.00002 0.00000 -0.00002 2.06927 R38 2.06495 0.00000 -0.00001 0.00001 0.00000 2.06495 R39 2.07120 0.00001 -0.00002 0.00001 0.00000 2.07119 R40 2.87415 0.00000 -0.00002 0.00000 -0.00002 2.87413 R41 2.06429 0.00000 -0.00001 0.00000 -0.00001 2.06428 R42 2.06974 0.00001 -0.00002 0.00002 0.00000 2.06974 R43 2.87345 -0.00001 0.00001 -0.00001 0.00000 2.87346 R44 2.06288 0.00001 -0.00003 0.00002 -0.00002 2.06287 R45 2.07084 0.00000 -0.00002 0.00001 -0.00001 2.07084 R46 2.06915 0.00001 -0.00004 0.00002 -0.00001 2.06914 R47 2.06880 0.00003 -0.00009 0.00008 -0.00001 2.06879 R48 2.07226 0.00003 -0.00008 0.00007 -0.00001 2.07225 A1 2.01057 0.00000 -0.00012 0.00000 -0.00012 2.01046 A2 2.04844 -0.00004 -0.00011 -0.00002 -0.00013 2.04831 A3 2.22415 0.00004 0.00022 0.00002 0.00024 2.22439 A4 1.87043 -0.00004 0.00010 -0.00033 -0.00023 1.87020 A5 2.10167 -0.00002 0.00004 0.00008 0.00012 2.10178 A6 1.81168 -0.00001 0.00008 -0.00001 0.00007 1.81175 A7 1.99276 0.00006 0.00006 0.00027 0.00033 1.99309 A8 1.91230 -0.00001 0.00008 0.00007 0.00015 1.91245 A9 1.90662 -0.00001 -0.00008 -0.00020 -0.00028 1.90634 A10 1.89279 0.00000 -0.00013 -0.00002 -0.00014 1.89265 A11 1.94122 -0.00003 -0.00002 -0.00012 -0.00015 1.94108 A12 1.90702 -0.00001 -0.00013 0.00006 -0.00007 1.90694 A13 1.86396 -0.00001 0.00006 -0.00029 -0.00023 1.86372 A14 2.03905 0.00002 0.00002 0.00025 0.00027 2.03932 A15 1.86286 0.00000 -0.00001 -0.00004 -0.00005 1.86281 A16 1.91306 -0.00001 0.00007 0.00002 0.00009 1.91315 A17 1.86927 0.00000 -0.00001 -0.00003 -0.00004 1.86923 A18 1.97022 0.00000 0.00006 -0.00002 0.00004 1.97026 A19 1.89874 0.00000 -0.00005 0.00003 -0.00002 1.89872 A20 1.87056 -0.00001 -0.00005 -0.00003 -0.00008 1.87049 A21 1.88393 0.00000 -0.00001 0.00008 0.00007 1.88400 A22 1.94192 0.00001 0.00005 -0.00002 0.00003 1.94195 A23 1.89710 0.00000 -0.00001 -0.00003 -0.00005 1.89705 A24 1.98951 0.00008 0.00106 0.00014 0.00121 1.99072 A25 3.02540 0.00009 0.00121 0.00100 0.00221 3.02760 A26 2.06176 -0.00002 -0.00014 -0.00015 -0.00029 2.06147 A27 2.06524 0.00001 0.00019 0.00009 0.00029 2.06553 A28 2.15450 0.00001 -0.00007 0.00003 -0.00003 2.15447 A29 2.12643 0.00001 0.00001 0.00004 0.00005 2.12648 A30 2.11785 -0.00001 0.00001 -0.00004 -0.00003 2.11782 A31 2.03857 0.00000 -0.00003 0.00000 -0.00003 2.03854 A32 2.12626 0.00001 0.00000 0.00003 0.00003 2.12630 A33 2.05003 0.00000 -0.00003 -0.00004 -0.00007 2.04996 A34 2.10649 -0.00001 0.00003 0.00001 0.00004 2.10653 A35 1.90632 0.00000 0.00005 0.00000 0.00004 1.90636 A36 1.87386 0.00001 0.00005 -0.00003 0.00002 1.87387 A37 1.97040 -0.00001 0.00008 -0.00003 0.00005 1.97045 A38 1.86021 0.00000 0.00021 -0.00007 0.00014 1.86035 A39 1.92525 0.00000 0.00004 0.00003 0.00007 1.92532 A40 1.92389 -0.00001 -0.00042 0.00009 -0.00033 1.92356 A41 1.87349 0.00000 -0.00005 -0.00001 -0.00006 1.87343 A42 1.90569 0.00000 -0.00007 -0.00003 -0.00009 1.90560 A43 1.99576 0.00001 0.00015 0.00001 0.00015 1.99592 A44 1.86059 0.00000 0.00002 0.00001 0.00002 1.86061 A45 1.89697 0.00000 -0.00003 0.00003 0.00000 1.89697 A46 1.92583 0.00000 -0.00003 0.00000 -0.00003 1.92580 A47 1.89855 -0.00001 -0.00005 -0.00001 -0.00007 1.89848 A48 1.89585 0.00000 0.00003 0.00002 0.00005 1.89590 A49 2.00762 0.00000 -0.00004 0.00002 -0.00002 2.00760 A50 1.85868 0.00000 0.00002 -0.00002 0.00000 1.85868 A51 1.90180 0.00000 0.00008 -0.00001 0.00006 1.90186 A52 1.89570 0.00000 -0.00003 0.00001 -0.00002 1.89568 A53 1.93178 0.00000 -0.00001 0.00000 -0.00001 1.93177 A54 1.89811 0.00000 0.00002 0.00002 0.00004 1.89815 A55 1.98544 -0.00001 -0.00018 -0.00001 -0.00019 1.98524 A56 1.86500 0.00000 -0.00001 0.00001 0.00000 1.86499 A57 1.89724 0.00001 0.00008 0.00002 0.00010 1.89734 A58 1.88186 0.00000 0.00012 -0.00005 0.00007 1.88194 A59 1.97868 -0.00001 0.00000 -0.00002 -0.00001 1.97866 A60 1.84804 -0.00001 -0.00002 0.00000 -0.00003 1.84801 A61 1.90833 0.00000 -0.00011 0.00004 -0.00007 1.90826 A62 1.92671 0.00001 0.00016 0.00005 0.00021 1.92692 A63 1.93636 0.00000 -0.00001 -0.00003 -0.00004 1.93632 A64 1.86006 0.00000 -0.00002 -0.00003 -0.00005 1.86001 A65 1.87411 0.00000 -0.00002 0.00000 -0.00002 1.87409 A66 1.89626 0.00000 -0.00007 -0.00001 -0.00008 1.89618 A67 1.94098 0.00000 -0.00003 0.00000 -0.00003 1.94095 A68 1.88629 0.00000 0.00003 -0.00001 0.00002 1.88631 A69 1.92308 0.00000 0.00006 -0.00002 0.00004 1.92312 A70 1.94099 0.00001 0.00002 0.00004 0.00006 1.94105 A71 1.90814 0.00000 0.00005 0.00000 0.00005 1.90819 A72 1.91680 0.00000 0.00000 -0.00001 -0.00002 1.91678 A73 1.91272 0.00000 -0.00004 0.00005 0.00000 1.91272 A74 1.88615 0.00000 0.00002 -0.00001 0.00002 1.88617 A75 1.92744 0.00000 0.00001 -0.00001 0.00000 1.92744 A76 1.91242 0.00000 -0.00003 -0.00002 -0.00005 1.91237 A77 1.90017 -0.00001 -0.00005 -0.00001 -0.00005 1.90012 A78 1.88014 0.00000 0.00006 0.00001 0.00007 1.88021 A79 1.90958 0.00000 0.00000 -0.00002 -0.00003 1.90956 A80 1.94806 0.00000 -0.00001 -0.00003 -0.00003 1.94803 A81 1.93729 0.00000 -0.00003 0.00006 0.00003 1.93732 A82 1.88749 0.00000 0.00003 -0.00001 0.00002 1.88751 A83 1.93457 -0.00001 0.00007 -0.00009 -0.00003 1.93454 A84 1.92526 0.00000 -0.00001 -0.00002 -0.00003 1.92523 A85 1.92657 0.00000 -0.00009 0.00005 -0.00003 1.92654 A86 1.89151 0.00001 0.00001 0.00003 0.00005 1.89155 A87 1.89235 0.00000 -0.00004 0.00002 -0.00002 1.89233 A88 1.89250 0.00000 0.00006 0.00001 0.00007 1.89257 D1 3.01127 0.00002 0.00049 -0.00016 0.00033 3.01160 D2 -0.13761 -0.00002 0.00047 -0.00013 0.00034 -0.13727 D3 -3.02664 0.00004 0.00171 0.00086 0.00258 -3.02406 D4 0.10665 0.00000 0.00169 0.00090 0.00259 0.10923 D5 -1.08832 0.00000 0.00009 -0.00052 -0.00044 -1.08876 D6 1.00238 0.00001 0.00008 -0.00042 -0.00034 1.00204 D7 3.05066 0.00000 0.00001 -0.00046 -0.00044 3.05022 D8 -2.52001 -0.00003 0.00023 -0.00109 -0.00085 -2.52086 D9 1.68916 -0.00005 0.00025 -0.00098 -0.00073 1.68842 D10 -0.50123 -0.00004 0.00017 -0.00108 -0.00091 -0.50214 D11 0.59074 0.00001 0.00055 0.00079 0.00135 0.59208 D12 2.59949 0.00000 0.00051 0.00062 0.00113 2.60062 D13 -1.59288 0.00001 0.00056 0.00052 0.00107 -1.59181 D14 -1.42861 -0.00001 0.00047 0.00077 0.00124 -1.42737 D15 0.58014 -0.00001 0.00043 0.00060 0.00103 0.58117 D16 2.67095 -0.00001 0.00048 0.00049 0.00097 2.67192 D17 2.76580 0.00001 0.00070 0.00099 0.00169 2.76749 D18 -1.50863 0.00001 0.00066 0.00082 0.00147 -1.50716 D19 0.58218 0.00001 0.00070 0.00072 0.00142 0.58360 D20 1.17204 0.00001 -0.00095 0.00104 0.00009 1.17213 D21 -0.92717 0.00000 -0.00092 0.00096 0.00004 -0.92713 D22 -3.00724 0.00000 -0.00093 0.00097 0.00003 -3.00720 D23 -1.00854 0.00000 -0.00085 0.00075 -0.00010 -1.00864 D24 -3.10774 0.00000 -0.00082 0.00067 -0.00015 -3.10789 D25 1.09537 0.00000 -0.00083 0.00067 -0.00016 1.09522 D26 -3.02317 0.00000 -0.00087 0.00080 -0.00007 -3.02324 D27 1.16081 0.00000 -0.00084 0.00072 -0.00012 1.16068 D28 -0.91926 0.00000 -0.00085 0.00072 -0.00013 -0.91939 D29 -3.07365 0.00000 0.00006 0.00048 0.00053 -3.07312 D30 -0.97859 0.00000 0.00011 0.00044 0.00055 -0.97804 D31 1.11256 0.00000 0.00013 0.00048 0.00060 1.11316 D32 1.04790 0.00001 -0.00002 0.00054 0.00052 1.04842 D33 -3.14023 0.00000 0.00003 0.00051 0.00054 -3.13969 D34 -1.04908 0.00001 0.00005 0.00054 0.00059 -1.04849 D35 -1.02429 0.00000 -0.00003 0.00048 0.00045 -1.02384 D36 1.07077 0.00000 0.00002 0.00045 0.00047 1.07124 D37 -3.12127 0.00000 0.00004 0.00048 0.00052 -3.12075 D38 2.94531 -0.00001 -0.00370 -0.00444 -0.00814 2.93716 D39 2.08694 0.00000 -0.00008 0.00496 0.00487 2.09181 D40 -0.99456 0.00000 0.00006 0.00543 0.00548 -0.98908 D41 -3.08222 0.00000 -0.00005 0.00039 0.00033 -3.08189 D42 0.02909 0.00000 0.00015 0.00043 0.00058 0.02967 D43 -0.00403 0.00000 -0.00019 -0.00011 -0.00030 -0.00433 D44 3.10729 0.00000 0.00001 -0.00007 -0.00006 3.10723 D45 2.56899 0.00000 -0.00033 -0.00032 -0.00064 2.56835 D46 0.45374 0.00000 -0.00033 -0.00029 -0.00061 0.45313 D47 -1.59423 0.00000 -0.00039 -0.00026 -0.00066 -1.59489 D48 -0.50908 0.00000 -0.00018 0.00019 0.00001 -0.50907 D49 -2.62434 0.00001 -0.00018 0.00022 0.00004 -2.62429 D50 1.61088 0.00000 -0.00024 0.00024 0.00000 1.61088 D51 -3.09690 -0.00001 -0.00004 -0.00013 -0.00017 -3.09707 D52 0.07594 -0.00001 -0.00025 -0.00018 -0.00042 0.07552 D53 0.07331 0.00000 0.00049 -0.00004 0.00044 0.07375 D54 -3.03704 0.00000 0.00028 -0.00008 0.00019 -3.03685 D55 -1.23928 0.00000 0.00006 0.00012 0.00017 -1.23911 D56 2.92903 -0.00001 -0.00012 0.00007 -0.00006 2.92897 D57 0.93119 0.00000 -0.00003 0.00009 0.00005 0.93124 D58 1.87493 0.00000 -0.00044 0.00003 -0.00041 1.87451 D59 -0.23995 -0.00001 -0.00062 -0.00002 -0.00064 -0.24059 D60 -2.23779 0.00000 -0.00053 0.00000 -0.00053 -2.23832 D61 2.49248 0.00000 -0.00032 0.00007 -0.00025 2.49223 D62 -1.75454 0.00000 -0.00033 0.00006 -0.00028 -1.75482 D63 0.38734 0.00000 -0.00036 0.00009 -0.00027 0.38707 D64 -0.62188 0.00000 0.00017 0.00016 0.00033 -0.62155 D65 1.41429 0.00000 0.00016 0.00014 0.00031 1.41459 D66 -2.72701 0.00001 0.00013 0.00018 0.00031 -2.72671 D67 2.14484 0.00000 -0.00045 0.00004 -0.00041 2.14443 D68 0.13430 -0.00001 -0.00075 0.00013 -0.00061 0.13368 D69 -1.98964 0.00000 -0.00031 0.00006 -0.00025 -1.98989 D70 -1.02667 0.00000 -0.00025 0.00008 -0.00017 -1.02684 D71 -3.03722 -0.00001 -0.00054 0.00017 -0.00037 -3.03759 D72 1.12204 0.00000 -0.00011 0.00010 -0.00001 1.12203 D73 2.77334 0.00000 0.00029 0.00002 0.00031 2.77365 D74 0.76286 0.00000 0.00033 0.00003 0.00036 0.76322 D75 -1.40413 0.00000 0.00031 0.00005 0.00036 -1.40376 D76 -1.37170 0.00000 0.00043 0.00003 0.00046 -1.37124 D77 2.90101 0.00000 0.00048 0.00004 0.00051 2.90152 D78 0.73403 0.00000 0.00046 0.00006 0.00051 0.73454 D79 0.67789 0.00000 0.00046 0.00002 0.00048 0.67837 D80 -1.33258 0.00000 0.00051 0.00002 0.00053 -1.33205 D81 2.78361 0.00000 0.00049 0.00005 0.00053 2.78415 D82 -3.09048 0.00000 0.00002 -0.00003 -0.00001 -3.09049 D83 -1.07403 0.00000 0.00003 -0.00005 -0.00002 -1.07405 D84 1.05433 0.00000 -0.00001 -0.00002 -0.00003 1.05430 D85 -0.99784 0.00000 0.00004 -0.00002 0.00001 -0.99783 D86 1.01861 0.00000 0.00004 -0.00005 0.00000 1.01861 D87 -3.13621 0.00000 0.00000 -0.00001 0.00000 -3.13622 D88 1.03651 0.00000 0.00002 0.00000 0.00002 1.03653 D89 3.05296 0.00000 0.00003 -0.00002 0.00001 3.05297 D90 -1.10187 0.00000 -0.00001 0.00002 0.00000 -1.10186 D91 1.11987 0.00000 -0.00031 -0.00003 -0.00034 1.11953 D92 -3.11958 0.00000 -0.00032 0.00000 -0.00032 -3.11990 D93 -1.02217 0.00000 -0.00027 -0.00005 -0.00032 -1.02249 D94 -1.01676 0.00000 -0.00028 -0.00001 -0.00028 -1.01704 D95 1.02698 0.00000 -0.00028 0.00002 -0.00027 1.02671 D96 3.12439 0.00000 -0.00024 -0.00003 -0.00027 3.12412 D97 -3.03488 0.00000 -0.00032 0.00002 -0.00031 -3.03518 D98 -0.99114 0.00000 -0.00033 0.00004 -0.00029 -0.99143 D99 1.10627 0.00000 -0.00028 -0.00001 -0.00029 1.10598 D100 1.39573 0.00000 0.00033 0.00001 0.00034 1.39607 D101 -2.81744 0.00000 0.00041 0.00002 0.00043 -2.81701 D102 -0.75945 0.00000 0.00048 0.00000 0.00047 -0.75898 D103 -0.76515 0.00000 0.00041 -0.00001 0.00041 -0.76474 D104 1.30486 0.00000 0.00049 0.00001 0.00051 1.30537 D105 -2.92033 0.00000 0.00056 -0.00002 0.00054 -2.91979 D106 -2.78091 0.00000 0.00033 0.00000 0.00032 -2.78059 D107 -0.71090 0.00000 0.00040 0.00001 0.00042 -0.71048 D108 1.34709 0.00000 0.00047 -0.00001 0.00046 1.34755 D109 -2.98640 0.00000 -0.00001 -0.00005 -0.00006 -2.98646 D110 1.23008 0.00000 -0.00007 -0.00004 -0.00010 1.22997 D111 -0.87162 0.00000 0.00000 -0.00003 -0.00003 -0.87165 D112 1.22075 0.00000 0.00000 -0.00005 -0.00005 1.22070 D113 -0.84596 0.00000 -0.00006 -0.00003 -0.00009 -0.84604 D114 -2.94765 0.00000 0.00000 -0.00002 -0.00002 -2.94767 D115 -0.87050 0.00000 -0.00009 -0.00005 -0.00014 -0.87064 D116 -2.93721 0.00000 -0.00015 -0.00003 -0.00018 -2.93739 D117 1.24428 0.00000 -0.00009 -0.00002 -0.00011 1.24417 D118 0.91538 0.00000 0.00027 -0.00011 0.00016 0.91554 D119 2.98855 0.00000 0.00031 -0.00012 0.00019 2.98874 D120 -1.18760 0.00000 0.00032 -0.00011 0.00021 -1.18739 D121 3.01846 0.00000 0.00031 -0.00008 0.00022 3.01868 D122 -1.19155 0.00000 0.00035 -0.00009 0.00025 -1.19129 D123 0.91549 0.00000 0.00036 -0.00009 0.00027 0.91576 D124 -1.18898 0.00000 0.00032 -0.00011 0.00021 -1.18877 D125 0.88420 0.00000 0.00036 -0.00012 0.00024 0.88444 D126 2.99123 0.00000 0.00037 -0.00011 0.00026 2.99149 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012213 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-4.014237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831924 -1.134571 -1.299051 2 8 0 -3.423478 1.067393 0.471622 3 8 0 -3.055601 -1.756262 -1.313582 4 8 0 -1.249936 -1.090112 -2.392068 5 6 0 -3.754355 -2.012720 -0.087993 6 1 0 -4.248432 -2.971275 -0.265152 7 6 0 -4.808360 -0.959996 0.265531 8 1 0 -5.263159 -0.578384 -0.658179 9 1 0 -5.602629 -1.479533 0.817729 10 6 0 -4.348388 0.214979 1.136281 11 1 0 -3.865935 -0.198498 2.037557 12 8 0 -1.427344 -0.667053 -0.188393 13 1 0 0.025649 0.251714 -0.300572 14 1 0 -2.628432 0.530203 0.270081 15 7 0 0.879161 0.840508 -0.257437 16 7 0 3.190438 0.922976 -0.311981 17 6 0 2.048409 0.252686 -0.419377 18 6 0 2.048990 -1.225061 -0.693780 19 1 0 2.571827 -1.416699 -1.638254 20 1 0 1.011218 -1.528872 -0.844730 21 6 0 2.683661 -2.045959 0.444972 22 1 0 2.312576 -3.071855 0.353663 23 1 0 2.321312 -1.665980 1.408714 24 6 0 4.213805 -2.074392 0.425657 25 1 0 4.564824 -2.721614 1.237354 26 1 0 4.544355 -2.542663 -0.511920 27 6 0 4.888371 -0.706703 0.552915 28 1 0 4.667237 -0.254638 1.528385 29 1 0 5.974567 -0.843732 0.505092 30 6 0 4.491971 0.280405 -0.546604 31 1 0 5.218704 1.091970 -0.609353 32 1 0 4.483788 -0.207936 -1.526656 33 6 0 3.211916 2.339167 0.084253 34 1 0 4.088152 2.486875 0.720206 35 1 0 3.337170 2.952792 -0.815220 36 6 0 1.946516 2.718940 0.837742 37 1 0 1.920407 3.801965 0.977924 38 1 0 1.947735 2.248308 1.826730 39 6 0 0.728305 2.255474 0.054613 40 1 0 -0.189962 2.372193 0.633234 41 1 0 0.619970 2.824065 -0.875888 42 6 0 -5.525735 1.077656 1.565673 43 1 0 -6.245970 0.492473 2.146809 44 1 0 -5.179759 1.911995 2.184278 45 1 0 -6.039746 1.486761 0.687646 46 1 0 -3.033608 -2.139958 0.725162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.242988 0.000000 3 O 1.372624 3.360850 0.000000 4 O 1.239102 4.192831 2.206199 0.000000 5 C 2.435887 3.147975 1.433909 3.525915 0.000000 6 H 3.206546 4.187388 1.999577 4.129591 1.092852 7 C 3.367130 2.463875 2.489940 4.443213 1.531056 8 H 3.534605 2.714675 2.586554 4.401612 2.158453 9 H 4.337968 3.369766 3.332629 5.422211 2.126202 10 C 3.752961 1.422617 3.399841 4.873696 2.610434 11 H 4.018256 2.061649 3.783305 5.221111 2.796751 12 O 1.271149 2.725522 2.259126 2.250919 2.689959 13 H 2.523752 3.627408 3.814742 2.793200 4.411494 14 H 2.422410 0.980454 2.813962 3.407742 2.803993 15 N 3.512247 4.369864 4.831254 3.580084 5.444180 16 N 5.516514 6.661739 6.869827 5.300585 7.543118 17 C 4.213703 5.603497 5.557554 4.071081 6.238105 18 C 3.928872 6.046603 5.169447 3.712858 5.887801 19 H 4.425797 6.823926 5.647005 3.909063 6.540576 20 H 2.906086 5.304705 4.100067 2.774813 4.849479 21 C 4.925723 6.854985 6.009623 4.943240 6.460125 22 H 4.864300 7.074574 5.773025 4.915062 6.174503 23 H 4.986357 6.430558 6.027458 5.247036 6.266905 24 C 6.356785 8.258390 7.481338 6.225821 7.984937 25 H 7.061900 8.874451 8.093828 7.045987 8.453864 26 H 6.577175 8.802626 7.682475 6.262481 8.326413 27 C 6.983926 8.499462 8.227520 6.818999 8.764312 28 H 7.141972 8.265844 8.365039 7.147091 8.753671 29 H 8.017532 9.590451 9.256577 7.787662 9.816833 30 C 6.523801 8.019380 7.855070 6.184946 8.571502 31 H 7.425936 8.709558 8.779094 7.055697 9.509296 32 H 6.387384 8.254963 7.699682 5.865387 8.555349 33 C 6.278591 6.767268 7.616315 6.148190 8.215688 34 H 7.227694 7.648614 8.554164 7.139767 9.077690 35 H 6.607584 7.135618 7.955569 6.314512 8.687629 36 C 5.804485 5.630141 7.048178 5.929406 7.466293 37 H 6.605603 6.024228 7.804201 6.733524 8.194490 38 H 5.958204 5.663992 7.136632 6.258467 7.371320 39 C 4.458653 4.338517 5.681895 4.592672 6.191289 40 H 4.327489 3.490594 5.389446 4.718427 5.696713 41 H 4.675645 4.609897 5.889040 4.595230 6.568865 42 C 5.171540 2.369924 4.735268 6.216541 3.927190 43 H 5.831383 3.332154 5.216279 6.932989 4.180727 44 H 5.711668 2.594430 5.495742 6.737885 4.753776 45 H 5.340796 2.658457 4.840168 6.250375 4.250999 46 H 2.559743 3.240892 2.074652 3.741762 1.094024 6 7 8 9 10 6 H 0.000000 7 C 2.154156 0.000000 8 H 2.628700 1.098048 0.000000 9 H 2.287307 1.098046 1.762275 0.000000 10 C 3.482272 1.533084 2.164791 2.132128 0.000000 11 H 3.624508 2.146653 3.059990 2.478939 1.102733 12 O 3.643332 3.423906 3.865493 4.370973 3.326445 13 H 5.353194 5.015611 5.365485 5.993774 4.604138 14 H 3.895025 2.640606 3.005398 3.631088 1.951388 15 N 6.389207 5.988590 6.316799 6.967939 5.446192 16 N 8.396676 8.237710 8.592859 9.185114 7.709255 17 C 7.075869 6.996784 7.362522 7.941625 6.583351 18 C 6.549085 6.929199 7.340776 7.803633 6.808031 19 H 7.128679 7.635453 7.940424 8.535663 7.632155 20 H 5.484557 5.951789 6.348704 6.819764 5.974177 21 C 7.029538 7.572443 8.156143 8.313988 7.418858 22 H 6.590894 7.428018 8.039464 8.087108 7.468883 23 H 6.904142 7.255172 7.935938 7.948136 6.935209 24 C 8.537627 9.092138 9.655339 9.842253 8.891420 25 H 8.943899 9.586674 10.236001 10.251631 9.385048 26 H 8.806686 9.517486 10.003355 10.288804 9.455265 27 C 9.448741 9.704296 10.224323 10.522760 9.300942 28 H 9.491367 9.585368 10.173428 10.367041 9.036358 29 H 10.470407 10.786214 11.300889 11.598855 10.396281 30 C 9.329914 9.417766 9.793494 10.337298 8.999351 31 H 10.308011 10.272195 10.614232 11.213850 9.764506 32 H 9.245491 9.493236 9.792571 10.433068 9.234577 33 C 9.164042 8.674224 8.993898 9.634140 7.923202 34 H 10.013040 9.551731 9.936940 10.471539 8.746989 35 H 9.640462 9.100967 9.298361 10.110986 8.388788 36 C 8.483649 7.712999 8.067809 8.638123 6.781206 37 H 9.245355 8.274061 8.571342 9.193256 7.224218 38 H 8.367347 7.640378 8.134000 8.480736 6.652240 39 C 7.224200 6.406121 6.666068 7.390084 5.577314 40 H 6.769855 5.706864 6.009242 6.645811 4.711596 41 H 7.593438 6.714813 6.799652 7.753066 5.961604 42 C 4.623555 2.521313 2.785127 2.665436 1.521425 43 H 4.669610 2.777696 3.159210 2.463565 2.167715 44 H 5.541967 3.473883 3.780014 3.680862 2.160865 45 H 4.898031 2.771481 2.584406 3.001148 2.163191 46 H 1.774150 2.180211 3.053366 2.654167 2.728259 11 12 13 14 15 11 H 0.000000 12 O 3.334834 0.000000 13 H 4.562232 1.722761 0.000000 14 H 2.277364 1.756768 2.728983 0.000000 15 N 5.372380 2.756352 1.037797 3.560587 0.000000 16 N 7.521331 4.885425 3.235214 5.861085 2.313390 17 C 6.420246 3.602796 2.026247 4.735527 1.318674 18 C 6.595481 3.556922 2.535624 5.088051 2.413601 19 H 7.512681 4.319426 3.325060 5.871530 3.141139 20 H 5.819286 2.668351 2.106642 4.327776 2.444650 21 C 6.989038 4.382111 3.591680 5.906398 3.475815 22 H 7.018951 4.479274 4.087074 6.115175 4.211259 23 H 6.389912 4.195358 3.445183 5.533505 3.337415 24 C 8.449816 5.846385 4.845496 7.322863 4.481418 25 H 8.836522 6.493077 5.640036 7.953167 5.339215 26 H 9.095489 6.267677 5.317135 7.842379 4.994422 27 C 8.893836 6.359196 5.029222 7.623140 4.373133 28 H 8.548534 6.345182 5.014561 7.444870 4.328743 29 H 9.979992 7.436425 6.102354 8.715189 5.420449 30 C 8.761383 6.005355 4.473186 7.171438 3.667387 31 H 9.549978 6.887766 5.269648 7.916219 4.361044 32 H 9.078632 6.078093 4.646457 7.372705 3.962762 33 C 7.768598 5.534838 3.828557 6.116907 2.793649 34 H 8.497890 6.418217 4.747827 7.010255 3.736834 35 H 8.363832 6.016377 4.304283 6.529565 3.288567 36 C 6.613289 4.888848 3.327566 5.103231 2.422224 37 H 7.113949 5.704372 4.222433 5.647779 3.373505 38 H 6.311106 4.893997 3.493740 5.129946 2.732673 39 C 5.573247 3.639648 2.152890 3.780300 1.456798 40 H 4.700357 3.382781 2.326997 3.077490 2.069391 41 H 6.143890 4.105125 2.702072 4.138498 2.093839 42 C 2.146201 4.787229 5.914635 3.220656 6.663532 43 H 2.480715 5.478761 6.736531 4.075551 7.527883 44 H 2.490350 5.134362 6.002273 3.476028 6.619711 45 H 3.063953 5.165327 6.268247 3.567411 7.012995 46 H 2.486848 2.363073 4.016376 2.738800 5.015819 16 17 18 19 20 16 N 0.000000 17 C 1.328552 0.000000 18 C 2.462262 1.503008 0.000000 19 H 2.759666 2.132246 1.096410 0.000000 20 H 3.323308 2.104908 1.091814 1.754356 0.000000 21 C 3.105539 2.536614 1.540595 2.179060 2.174344 22 H 4.143959 3.423441 2.139453 2.602784 2.347440 23 H 3.227826 2.664145 2.165421 3.067395 2.610202 24 C 3.252015 3.289120 2.580876 2.718157 3.488271 25 H 4.191946 4.233622 3.506902 3.734161 4.287869 26 H 3.726087 3.748638 2.827719 2.535209 3.690744 27 C 2.507364 3.151375 3.144046 3.266755 4.202581 28 H 2.637168 3.302940 3.568606 3.970986 4.541125 29 H 3.397092 4.179890 4.122239 4.062125 5.189052 30 C 1.470352 2.447028 2.873368 2.785465 3.934209 31 H 2.056903 3.285004 3.927193 3.789197 4.962575 32 H 2.104080 2.714646 2.767032 2.264764 3.777385 33 C 1.470735 2.441474 3.829028 4.181301 4.546186 34 H 2.077759 3.232769 4.464975 4.806190 5.295542 35 H 2.096410 3.017974 4.373627 4.511717 5.049379 36 C 2.468742 2.770043 4.232163 4.860564 4.663625 37 H 3.400796 3.816572 5.299257 5.873942 5.706708 38 H 2.806225 3.006266 4.292728 5.082114 4.720259 39 C 2.823480 2.445098 3.797160 4.444011 3.900017 40 H 3.797468 3.257393 4.440058 5.209880 4.341143 41 H 3.246450 2.976715 4.297754 4.730225 4.370596 42 C 8.917464 7.873288 8.233110 9.058558 7.438803 43 H 9.760982 8.685594 8.934497 9.783925 8.105672 44 H 8.790316 7.859946 8.389229 9.261698 7.703418 45 H 9.301257 8.256312 8.642336 9.380782 7.820378 46 H 7.013983 5.732505 5.355673 6.126152 4.381621 21 22 23 24 25 21 C 0.000000 22 H 1.094763 0.000000 23 H 1.097489 1.757753 0.000000 24 C 1.530530 2.148206 2.171343 0.000000 25 H 2.150152 2.444627 2.485371 1.095884 0.000000 26 H 2.150474 2.451554 3.065833 1.098906 1.758523 27 C 2.581861 3.502623 2.870957 1.530297 2.152442 28 H 2.883954 3.855012 2.740359 2.175572 2.486194 29 H 3.504144 4.289247 3.852128 2.149678 2.459680 30 C 3.108887 4.098523 3.510476 2.562760 3.492840 31 H 4.169489 5.168212 4.480375 3.479499 4.287343 32 H 3.241311 4.056081 3.926651 2.714420 3.736963 33 C 4.431535 5.491863 4.311447 4.538704 5.363908 34 H 4.753412 5.846923 4.565300 4.572494 5.255760 35 H 5.196409 6.221933 5.225983 5.251746 6.157847 36 C 4.837552 5.822511 4.437792 5.318499 6.051020 37 H 5.921555 6.913241 5.499520 6.332159 7.043957 38 H 4.570729 5.532375 3.954231 5.077776 5.647711 39 C 4.741109 5.565948 4.443991 5.570827 6.394463 40 H 5.273824 5.998210 4.818164 6.261658 6.994270 41 H 5.451662 6.256084 5.317375 6.213256 7.126164 42 C 8.854780 8.951342 8.314344 10.300178 10.787104 43 H 9.438125 9.442909 8.865779 10.906789 11.315066 44 H 8.973515 9.182865 8.346824 10.354857 10.831615 45 H 9.414713 9.521229 8.964765 10.857520 11.422324 46 H 5.724902 5.439496 5.419139 7.253895 7.637854 26 27 28 29 30 26 H 0.000000 27 C 2.150110 0.000000 28 H 3.068062 1.097636 0.000000 29 H 2.442578 1.095848 1.761610 0.000000 30 C 2.823767 1.529855 2.150016 2.137250 0.000000 31 H 3.697945 2.166843 2.585998 2.358019 1.091199 32 H 2.546431 2.176481 3.060900 2.598972 1.095009 33 C 5.095398 3.508200 3.306251 4.235586 2.504999 34 H 5.198318 3.296555 2.916227 3.833767 2.576119 35 H 5.634653 4.203560 4.189173 4.807564 2.923589 36 C 6.021197 4.524452 4.089190 5.387808 3.787110 37 H 7.025600 5.414567 4.929920 6.184034 4.619363 38 H 5.930019 4.359132 3.708023 5.246218 3.997311 39 C 6.156729 5.131174 4.897739 6.109932 4.292731 40 H 6.919606 5.939320 5.594097 6.954136 5.261948 41 H 6.658457 5.720756 5.624883 6.635627 4.644462 42 C 10.900909 10.614293 10.279741 11.707839 10.268970 43 H 11.520070 11.311591 10.956218 12.402508 11.072616 44 H 11.030497 10.530250 10.103852 11.611747 10.181462 45 H 11.388521 11.146891 10.880202 12.239617 10.672194 46 H 7.688827 8.052431 7.968852 9.103617 8.006864 31 32 33 34 35 31 H 0.000000 32 H 1.752513 0.000000 33 C 2.462475 3.271149 0.000000 34 H 2.234196 3.530853 1.092723 0.000000 35 H 2.654281 3.436724 1.096027 1.771606 0.000000 36 C 3.930435 4.538141 1.520924 2.157376 2.172760 37 H 4.554370 5.378025 2.146258 2.548529 2.437966 38 H 4.239204 4.869280 2.154678 2.421300 3.067039 39 C 4.685965 4.761559 2.485197 3.432948 2.837083 40 H 5.695319 5.759004 3.446047 4.280534 3.856912 41 H 4.921336 4.954353 2.806275 3.832688 2.720924 42 C 10.962385 10.554894 8.951679 9.753334 9.366743 43 H 11.806548 11.362773 9.854746 10.621060 10.327796 44 H 10.798372 10.566422 8.660992 9.400434 9.089462 45 H 11.339786 10.886684 9.310420 10.177210 9.609079 46 H 8.962529 8.081746 7.712320 8.492765 8.300342 36 37 38 39 40 36 C 0.000000 37 H 1.092372 0.000000 38 H 1.095260 1.770613 0.000000 39 C 1.520569 2.159918 2.151153 0.000000 40 H 2.174074 2.572297 2.451434 1.091622 0.000000 41 H 2.169632 2.466585 3.065713 1.095840 1.771334 42 C 7.684936 7.950618 7.569103 6.540915 5.569178 43 H 8.589974 8.888686 8.385834 7.491727 6.519164 44 H 7.297131 7.445779 7.144377 6.289568 5.245531 45 H 8.082152 8.295086 8.104154 6.840918 5.916665 46 H 6.958678 7.740323 6.729346 5.824212 5.334255 41 42 43 44 45 41 H 0.000000 42 C 6.839653 0.000000 43 H 7.855835 1.094942 0.000000 44 H 6.620675 1.094757 1.775740 0.000000 45 H 6.970282 1.096588 1.777722 1.777726 0.000000 46 H 6.368164 4.155743 4.389766 4.811789 4.710771 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839389 -1.293329 0.970931 2 8 0 3.361179 1.394103 -0.018431 3 8 0 3.093632 -1.839417 0.857974 4 8 0 1.224673 -1.593262 2.004148 5 6 0 3.840045 -1.698626 -0.358225 6 1 0 4.379370 -2.645224 -0.444278 7 6 0 4.845983 -0.544460 -0.347080 8 1 0 5.252982 -0.428506 0.666140 9 1 0 5.682441 -0.846668 -0.991062 10 6 0 4.349069 0.811956 -0.860462 11 1 0 3.915526 0.657839 -1.862614 12 8 0 1.442489 -0.541125 0.026219 13 1 0 -0.060174 0.242314 0.336275 14 1 0 2.590528 0.787989 -0.014959 15 7 0 -0.942353 0.781120 0.428298 16 7 0 -3.255344 0.745097 0.404857 17 6 0 -2.082671 0.122079 0.363178 18 6 0 -2.012128 -1.370265 0.198959 19 1 0 -2.550908 -1.850205 1.024483 20 1 0 -0.964365 -1.660075 0.300260 21 6 0 -2.568997 -1.851381 -1.154502 22 1 0 -2.146369 -2.842684 -1.347398 23 1 0 -2.199926 -1.192679 -1.950981 24 6 0 -4.095353 -1.949721 -1.210056 25 1 0 -4.387783 -2.347669 -2.188363 26 1 0 -4.427212 -2.683860 -0.462725 27 6 0 -4.838145 -0.634249 -0.965917 28 1 0 -4.613545 0.090718 -1.758874 29 1 0 -5.916385 -0.825661 -1.006460 30 6 0 -4.526866 0.006940 0.387760 31 1 0 -5.297455 0.733373 0.650825 32 1 0 -4.520763 -0.744211 1.184490 33 6 0 -3.341112 2.213042 0.433830 34 1 0 -4.205346 2.501435 -0.169472 35 1 0 -3.524804 2.532974 1.465904 36 6 0 -2.076689 2.849158 -0.122767 37 1 0 -2.104505 3.926284 0.056963 38 1 0 -2.024308 2.686501 -1.204614 39 6 0 -0.858459 2.230824 0.544846 40 1 0 0.068509 2.549814 0.064622 41 1 0 -0.807477 2.508700 1.603643 42 6 0 5.490464 1.811773 -0.971444 43 1 0 6.257368 1.452047 -1.665241 44 1 0 5.118301 2.774208 -1.337105 45 1 0 5.956410 1.969814 0.008568 46 1 0 3.150808 -1.614925 -1.203704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667968 0.1503148 0.1314629 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3867457441 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3498311092 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373515627 A.U. after 8 cycles Convg = 0.5884D-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 6 -0.000008911 -0.000011680 -0.000061205 2 8 -0.000013662 0.000050674 -0.000006905 3 8 0.000012289 -0.000054909 0.000012465 4 8 -0.000020777 0.000006976 0.000024813 5 6 -0.000005985 0.000029245 -0.000036849 6 1 -0.000010041 0.000004118 -0.000006398 7 6 0.000026103 0.000008845 0.000033465 8 1 -0.000010089 0.000017463 -0.000006005 9 1 -0.000007257 -0.000009550 0.000012227 10 6 -0.000003052 -0.000001040 0.000007254 11 1 0.000008489 -0.000010901 0.000018399 12 8 -0.000028233 0.000028149 0.000020944 13 1 0.000054229 0.000021555 0.000050477 14 1 0.000029890 -0.000042757 0.000001874 15 7 -0.000018347 -0.000003847 -0.000029326 16 7 0.000019653 -0.000012139 0.000001897 17 6 -0.000006309 -0.000004453 0.000000901 18 6 0.000000593 0.000001132 0.000000031 19 1 -0.000001734 0.000000861 -0.000011794 20 1 -0.000008092 -0.000005209 -0.000008579 21 6 0.000006681 -0.000000265 -0.000003138 22 1 -0.000003742 -0.000004255 -0.000007544 23 1 -0.000000528 -0.000000329 -0.000002200 24 6 -0.000005273 0.000000133 -0.000005297 25 1 -0.000000615 -0.000004193 -0.000008148 26 1 -0.000000737 -0.000002356 -0.000008784 27 6 0.000001379 -0.000004893 -0.000003861 28 1 0.000001675 -0.000003448 -0.000003102 29 1 0.000000894 -0.000000455 -0.000010239 30 6 -0.000015594 0.000006596 -0.000004458 31 1 0.000001136 0.000001076 -0.000007277 32 1 0.000000365 -0.000004480 -0.000009792 33 6 -0.000005192 0.000000045 0.000000134 34 1 0.000002819 0.000000116 -0.000002408 35 1 0.000000733 0.000000909 -0.000006650 36 6 0.000000276 -0.000007860 -0.000008305 37 1 0.000002726 0.000001766 0.000002315 38 1 0.000001819 -0.000005078 0.000004875 39 6 0.000006718 0.000015053 0.000009937 40 1 -0.000003360 -0.000001430 0.000008107 41 1 -0.000005444 0.000000910 -0.000003288 42 6 -0.000000931 -0.000016612 0.000009132 43 1 -0.000002820 -0.000010480 0.000018307 44 1 0.000014421 0.000020842 0.000023152 45 1 -0.000013898 0.000015248 -0.000013832 46 1 0.000007733 -0.000009092 0.000014679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061205 RMS 0.000015786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047952 RMS 0.000009380 Search for a local minimum. Step number 33 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -7.11D-07 DEPred=-4.01D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.31D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00015 0.00407 0.00440 0.00561 0.00570 Eigenvalues --- 0.00606 0.00652 0.00749 0.00814 0.00965 Eigenvalues --- 0.01066 0.01225 0.01420 0.01568 0.01765 Eigenvalues --- 0.01838 0.02382 0.02619 0.02725 0.03020 Eigenvalues --- 0.03135 0.03512 0.03672 0.03734 0.03886 Eigenvalues --- 0.04472 0.04589 0.04671 0.04735 0.04759 Eigenvalues --- 0.04771 0.04996 0.05069 0.05244 0.05276 Eigenvalues --- 0.05440 0.05672 0.05696 0.05728 0.05861 Eigenvalues --- 0.05908 0.06113 0.06193 0.06360 0.06712 Eigenvalues --- 0.07229 0.07412 0.07757 0.07873 0.08160 Eigenvalues --- 0.08527 0.08608 0.08733 0.09081 0.09107 Eigenvalues --- 0.09235 0.09324 0.09514 0.09664 0.09875 Eigenvalues --- 0.10735 0.11909 0.12066 0.12456 0.12655 Eigenvalues --- 0.12724 0.13796 0.14275 0.15982 0.16061 Eigenvalues --- 0.16114 0.16452 0.17059 0.17777 0.19524 Eigenvalues --- 0.19773 0.20022 0.20491 0.22098 0.22551 Eigenvalues --- 0.23298 0.23546 0.25804 0.26136 0.27425 Eigenvalues --- 0.27644 0.28808 0.28980 0.29072 0.29197 Eigenvalues --- 0.29756 0.29877 0.30380 0.31346 0.31765 Eigenvalues --- 0.33396 0.33797 0.33892 0.33927 0.33934 Eigenvalues --- 0.33937 0.33975 0.34059 0.34108 0.34130 Eigenvalues --- 0.34143 0.34148 0.34163 0.34209 0.34233 Eigenvalues --- 0.34246 0.34273 0.34310 0.34471 0.34506 Eigenvalues --- 0.34541 0.34604 0.34638 0.34767 0.34933 Eigenvalues --- 0.35473 0.36885 0.39382 0.41506 0.45452 Eigenvalues --- 0.49196 0.51300 0.54379 0.56951 0.61923 Eigenvalues --- 0.74154 0.871901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.46424060D-08. DIIS coeffs: 1.78170 -0.94197 0.06808 0.11722 -0.02503 Iteration 1 RMS(Cart)= 0.00098021 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59388 0.00000 0.00019 -0.00004 0.00015 2.59403 R2 2.34156 -0.00003 -0.00007 0.00000 -0.00007 2.34149 R3 2.40212 0.00005 -0.00003 0.00000 -0.00003 2.40209 R4 2.68836 0.00002 0.00000 0.00002 0.00002 2.68838 R5 1.85279 0.00003 -0.00001 0.00002 0.00002 1.85281 R6 2.70970 -0.00001 -0.00012 -0.00005 -0.00017 2.70953 R7 2.06519 0.00000 0.00003 -0.00001 0.00001 2.06520 R8 2.89328 0.00002 0.00005 0.00004 0.00009 2.89337 R9 2.06741 0.00002 0.00004 0.00003 0.00007 2.06747 R10 2.07501 0.00002 0.00005 -0.00001 0.00004 2.07505 R11 2.07501 0.00001 0.00003 0.00001 0.00004 2.07505 R12 2.89711 0.00001 0.00002 -0.00004 -0.00003 2.89708 R13 2.08386 0.00002 0.00004 -0.00001 0.00003 2.08389 R14 2.87508 0.00001 0.00002 0.00004 0.00006 2.87513 R15 3.25555 0.00003 0.00081 0.00026 0.00107 3.25662 R16 3.31981 -0.00002 -0.00023 -0.00035 -0.00058 3.31923 R17 1.96115 -0.00003 -0.00004 -0.00010 -0.00015 1.96101 R18 2.49193 0.00000 -0.00002 0.00004 0.00003 2.49196 R19 2.75295 0.00001 0.00004 -0.00001 0.00003 2.75298 R20 2.51060 0.00000 0.00000 -0.00002 -0.00002 2.51058 R21 2.77856 -0.00001 -0.00001 -0.00001 -0.00002 2.77854 R22 2.77929 0.00001 0.00003 0.00000 0.00003 2.77932 R23 2.84027 0.00000 -0.00002 0.00004 0.00001 2.84029 R24 2.07191 0.00001 0.00000 0.00000 0.00001 2.07192 R25 2.06323 0.00001 0.00002 0.00000 0.00002 2.06324 R26 2.91130 0.00000 0.00005 -0.00002 0.00002 2.91133 R27 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R28 2.07395 0.00000 0.00001 0.00000 0.00001 2.07396 R29 2.89228 0.00000 -0.00001 0.00000 -0.00001 2.89227 R30 2.07092 0.00000 0.00001 0.00000 0.00000 2.07093 R31 2.07663 0.00000 0.00001 -0.00001 0.00000 2.07663 R32 2.89184 0.00000 0.00002 -0.00001 0.00001 2.89185 R33 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 R34 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R35 2.89101 0.00000 0.00001 0.00000 0.00002 2.89103 R36 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R37 2.06927 0.00001 0.00000 0.00001 0.00001 2.06928 R38 2.06495 0.00000 0.00000 0.00000 0.00000 2.06494 R39 2.07119 0.00001 0.00001 0.00000 0.00001 2.07120 R40 2.87413 0.00000 -0.00001 -0.00001 -0.00002 2.87411 R41 2.06428 0.00000 0.00000 0.00000 0.00000 2.06429 R42 2.06974 0.00001 0.00001 0.00000 0.00001 2.06975 R43 2.87346 -0.00001 -0.00001 -0.00001 -0.00002 2.87344 R44 2.06287 0.00001 0.00001 0.00000 0.00001 2.06287 R45 2.07084 0.00001 0.00000 -0.00001 0.00000 2.07083 R46 2.06914 0.00001 0.00001 0.00001 0.00002 2.06916 R47 2.06879 0.00003 0.00004 0.00000 0.00004 2.06883 R48 2.07225 0.00003 0.00004 0.00001 0.00005 2.07230 A1 2.01046 0.00001 -0.00005 0.00001 -0.00004 2.01042 A2 2.04831 -0.00001 -0.00005 -0.00002 -0.00007 2.04824 A3 2.22439 0.00001 0.00010 0.00001 0.00011 2.22450 A4 1.87020 -0.00003 -0.00027 -0.00010 -0.00037 1.86982 A5 2.10178 -0.00002 0.00008 -0.00010 -0.00003 2.10176 A6 1.81175 -0.00002 -0.00003 -0.00019 -0.00022 1.81153 A7 1.99309 0.00005 0.00031 0.00017 0.00047 1.99356 A8 1.91245 -0.00001 0.00011 -0.00003 0.00008 1.91253 A9 1.90634 0.00000 -0.00023 -0.00004 -0.00027 1.90608 A10 1.89265 0.00001 -0.00006 0.00002 -0.00005 1.89260 A11 1.94108 -0.00002 -0.00011 0.00005 -0.00006 1.94102 A12 1.90694 0.00000 -0.00001 0.00007 0.00006 1.90700 A13 1.86372 -0.00001 -0.00025 -0.00004 -0.00029 1.86344 A14 2.03932 0.00002 0.00028 0.00010 0.00038 2.03970 A15 1.86281 0.00000 -0.00005 0.00000 -0.00005 1.86276 A16 1.91315 -0.00001 0.00003 -0.00011 -0.00008 1.91308 A17 1.86923 0.00000 -0.00004 -0.00003 -0.00007 1.86916 A18 1.97026 0.00000 0.00002 -0.00003 -0.00001 1.97025 A19 1.89872 0.00000 0.00002 0.00001 0.00003 1.89875 A20 1.87049 0.00000 -0.00003 0.00008 0.00005 1.87054 A21 1.88400 0.00000 0.00005 -0.00007 -0.00002 1.88398 A22 1.94195 0.00000 -0.00002 -0.00003 -0.00005 1.94190 A23 1.89705 0.00000 -0.00004 0.00005 0.00001 1.89706 A24 1.99072 0.00003 0.00014 0.00044 0.00059 1.99131 A25 3.02760 0.00005 0.00084 0.00034 0.00118 3.02878 A26 2.06147 -0.00001 -0.00016 0.00003 -0.00013 2.06135 A27 2.06553 0.00000 0.00010 -0.00007 0.00003 2.06556 A28 2.15447 0.00001 0.00004 0.00004 0.00007 2.15454 A29 2.12648 0.00000 0.00004 -0.00003 0.00001 2.12648 A30 2.11782 0.00000 -0.00004 -0.00001 -0.00005 2.11777 A31 2.03854 0.00000 0.00000 0.00004 0.00004 2.03858 A32 2.12630 0.00000 0.00002 -0.00003 0.00000 2.12629 A33 2.04996 0.00000 -0.00003 0.00006 0.00003 2.05000 A34 2.10653 0.00000 0.00001 -0.00003 -0.00003 2.10650 A35 1.90636 0.00000 0.00002 -0.00001 0.00001 1.90637 A36 1.87387 0.00000 0.00001 0.00006 0.00007 1.87395 A37 1.97045 0.00000 -0.00001 -0.00004 -0.00005 1.97040 A38 1.86035 0.00000 0.00001 -0.00002 -0.00001 1.86034 A39 1.92532 0.00000 0.00005 -0.00003 0.00002 1.92535 A40 1.92356 0.00000 -0.00008 0.00004 -0.00004 1.92352 A41 1.87343 0.00000 -0.00003 0.00001 -0.00002 1.87341 A42 1.90560 0.00000 -0.00005 0.00001 -0.00004 1.90556 A43 1.99592 0.00000 0.00007 -0.00003 0.00004 1.99596 A44 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A45 1.89697 0.00000 0.00001 -0.00001 0.00000 1.89697 A46 1.92580 0.00000 -0.00001 0.00002 0.00000 1.92580 A47 1.89848 0.00000 -0.00004 0.00000 -0.00003 1.89845 A48 1.89590 0.00000 0.00003 -0.00002 0.00001 1.89591 A49 2.00760 0.00000 0.00000 0.00002 0.00002 2.00762 A50 1.85868 0.00000 -0.00001 0.00000 -0.00001 1.85867 A51 1.90186 0.00000 0.00002 0.00000 0.00003 1.90189 A52 1.89568 0.00000 0.00000 -0.00002 -0.00002 1.89566 A53 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A54 1.89815 0.00000 0.00003 -0.00002 0.00001 1.89816 A55 1.98524 0.00000 -0.00009 0.00001 -0.00008 1.98517 A56 1.86499 0.00000 0.00000 0.00000 0.00001 1.86500 A57 1.89734 0.00000 0.00005 -0.00001 0.00004 1.89738 A58 1.88194 0.00000 0.00000 0.00001 0.00002 1.88196 A59 1.97866 0.00000 -0.00002 -0.00001 -0.00003 1.97864 A60 1.84801 0.00000 -0.00001 0.00002 0.00001 1.84802 A61 1.90826 0.00000 0.00000 0.00001 0.00001 1.90827 A62 1.92692 0.00000 0.00011 -0.00003 0.00008 1.92700 A63 1.93632 0.00000 -0.00004 0.00000 -0.00004 1.93628 A64 1.86001 0.00000 -0.00004 0.00001 -0.00003 1.85998 A65 1.87409 0.00000 0.00000 0.00001 0.00001 1.87410 A66 1.89618 0.00000 -0.00003 0.00000 -0.00003 1.89615 A67 1.94095 0.00000 -0.00002 0.00000 -0.00002 1.94093 A68 1.88631 0.00000 0.00000 0.00000 0.00000 1.88631 A69 1.92312 0.00000 0.00001 -0.00001 0.00000 1.92312 A70 1.94105 0.00000 0.00004 -0.00001 0.00003 1.94108 A71 1.90819 0.00000 0.00002 -0.00001 0.00001 1.90820 A72 1.91678 0.00000 -0.00002 0.00000 -0.00002 1.91677 A73 1.91272 0.00000 0.00004 -0.00001 0.00003 1.91275 A74 1.88617 0.00000 0.00000 0.00000 0.00000 1.88617 A75 1.92744 0.00000 -0.00001 0.00000 -0.00001 1.92743 A76 1.91237 0.00000 -0.00002 0.00001 -0.00001 1.91236 A77 1.90012 0.00000 -0.00002 0.00000 -0.00002 1.90010 A78 1.88021 0.00000 0.00001 -0.00002 -0.00001 1.88020 A79 1.90956 0.00000 -0.00002 -0.00002 -0.00004 1.90952 A80 1.94803 0.00000 -0.00004 0.00003 -0.00001 1.94802 A81 1.93732 0.00000 0.00006 0.00001 0.00007 1.93739 A82 1.88751 0.00000 0.00000 0.00001 0.00001 1.88751 A83 1.93454 -0.00001 -0.00006 0.00005 0.00000 1.93454 A84 1.92523 0.00000 -0.00003 -0.00003 -0.00006 1.92517 A85 1.92654 0.00001 0.00003 0.00001 0.00004 1.92658 A86 1.89155 0.00000 0.00003 -0.00001 0.00002 1.89157 A87 1.89233 0.00000 0.00000 0.00001 0.00001 1.89234 A88 1.89257 0.00000 0.00002 -0.00003 -0.00001 1.89256 D1 3.01160 0.00000 0.00041 0.00026 0.00067 3.01228 D2 -0.13727 -0.00001 0.00045 0.00033 0.00079 -0.13648 D3 -3.02406 0.00001 0.00121 -0.00141 -0.00020 -3.02426 D4 0.10923 -0.00001 0.00125 -0.00132 -0.00007 0.10916 D5 -1.08876 0.00000 -0.00033 0.00010 -0.00022 -1.08898 D6 1.00204 0.00000 -0.00024 0.00000 -0.00024 1.00180 D7 3.05022 0.00000 -0.00029 0.00011 -0.00018 3.05004 D8 -2.52086 -0.00002 -0.00134 -0.00056 -0.00190 -2.52276 D9 1.68842 -0.00003 -0.00120 -0.00048 -0.00168 1.68674 D10 -0.50214 -0.00003 -0.00138 -0.00065 -0.00203 -0.50417 D11 0.59208 0.00000 0.00076 -0.00035 0.00042 0.59250 D12 2.60062 0.00000 0.00057 -0.00034 0.00023 2.60086 D13 -1.59181 0.00000 0.00050 -0.00034 0.00017 -1.59164 D14 -1.42737 0.00000 0.00076 -0.00018 0.00058 -1.42679 D15 0.58117 0.00000 0.00057 -0.00017 0.00040 0.58157 D16 2.67192 0.00000 0.00051 -0.00017 0.00033 2.67226 D17 2.76749 0.00000 0.00106 -0.00021 0.00084 2.76833 D18 -1.50716 0.00000 0.00087 -0.00020 0.00066 -1.50649 D19 0.58360 0.00000 0.00080 -0.00020 0.00060 0.58420 D20 1.17213 0.00000 0.00072 0.00018 0.00091 1.17303 D21 -0.92713 0.00000 0.00065 0.00024 0.00089 -0.92623 D22 -3.00720 0.00001 0.00068 0.00024 0.00093 -3.00628 D23 -1.00864 0.00000 0.00048 0.00010 0.00059 -1.00805 D24 -3.10789 0.00000 0.00041 0.00016 0.00058 -3.10732 D25 1.09522 0.00000 0.00044 0.00016 0.00061 1.09582 D26 -3.02324 0.00000 0.00055 0.00018 0.00073 -3.02252 D27 1.16068 0.00000 0.00048 0.00023 0.00071 1.16140 D28 -0.91939 0.00000 0.00051 0.00024 0.00075 -0.91864 D29 -3.07312 0.00000 0.00058 -0.00021 0.00037 -3.07275 D30 -0.97804 0.00000 0.00056 -0.00021 0.00035 -0.97768 D31 1.11316 0.00000 0.00059 -0.00026 0.00033 1.11349 D32 1.04842 0.00000 0.00058 -0.00020 0.00039 1.04880 D33 -3.13969 0.00000 0.00057 -0.00020 0.00037 -3.13932 D34 -1.04849 0.00000 0.00060 -0.00025 0.00035 -1.04814 D35 -1.02384 0.00000 0.00056 -0.00012 0.00044 -1.02341 D36 1.07124 0.00000 0.00054 -0.00012 0.00042 1.07166 D37 -3.12075 0.00000 0.00057 -0.00017 0.00040 -3.12036 D38 2.93716 0.00000 -0.00072 -0.00484 -0.00555 2.93161 D39 2.09181 0.00000 -0.00032 0.00581 0.00549 2.09729 D40 -0.98908 0.00000 0.00007 0.00579 0.00586 -0.98321 D41 -3.08189 0.00000 0.00019 -0.00011 0.00008 -3.08180 D42 0.02967 0.00000 0.00027 -0.00009 0.00018 0.02985 D43 -0.00433 0.00000 -0.00022 -0.00010 -0.00032 -0.00464 D44 3.10723 0.00000 -0.00014 -0.00008 -0.00022 3.10701 D45 2.56835 0.00000 -0.00018 0.00014 -0.00004 2.56831 D46 0.45313 0.00000 -0.00014 0.00012 -0.00002 0.45311 D47 -1.59489 0.00000 -0.00013 0.00014 0.00000 -1.59489 D48 -0.50907 0.00000 0.00024 0.00013 0.00036 -0.50871 D49 -2.62429 0.00000 0.00029 0.00010 0.00039 -2.62390 D50 1.61088 0.00000 0.00029 0.00012 0.00041 1.61129 D51 -3.09707 0.00000 -0.00017 -0.00002 -0.00019 -3.09726 D52 0.07552 0.00000 -0.00025 -0.00005 -0.00029 0.07522 D53 0.07375 0.00000 0.00003 -0.00003 0.00000 0.07375 D54 -3.03685 0.00000 -0.00005 -0.00005 -0.00010 -3.03695 D55 -1.23911 0.00000 0.00009 -0.00004 0.00005 -1.23906 D56 2.92897 0.00000 -0.00003 -0.00001 -0.00004 2.92893 D57 0.93124 0.00000 0.00003 -0.00004 -0.00002 0.93122 D58 1.87451 0.00000 -0.00010 -0.00003 -0.00013 1.87438 D59 -0.24059 0.00000 -0.00022 -0.00001 -0.00023 -0.24082 D60 -2.23832 0.00000 -0.00017 -0.00004 -0.00021 -2.23852 D61 2.49223 0.00000 0.00010 0.00011 0.00021 2.49243 D62 -1.75482 0.00000 0.00008 0.00012 0.00020 -1.75462 D63 0.38707 0.00000 0.00010 0.00011 0.00021 0.38728 D64 -0.62155 0.00000 0.00029 0.00010 0.00039 -0.62116 D65 1.41459 0.00000 0.00027 0.00011 0.00039 1.41498 D66 -2.72671 0.00000 0.00029 0.00010 0.00039 -2.72631 D67 2.14443 0.00000 -0.00007 0.00018 0.00011 2.14454 D68 0.13368 0.00000 -0.00011 0.00018 0.00008 0.13376 D69 -1.98989 0.00000 -0.00001 0.00012 0.00011 -1.98978 D70 -1.02684 0.00000 0.00000 0.00020 0.00021 -1.02664 D71 -3.03759 0.00000 -0.00003 0.00020 0.00017 -3.03741 D72 1.12203 0.00000 0.00007 0.00014 0.00021 1.12224 D73 2.77365 0.00000 0.00010 -0.00004 0.00006 2.77370 D74 0.76322 0.00000 0.00013 -0.00006 0.00007 0.76329 D75 -1.40376 0.00000 0.00014 -0.00007 0.00007 -1.40370 D76 -1.37124 0.00000 0.00015 -0.00010 0.00005 -1.37118 D77 2.90152 0.00000 0.00018 -0.00011 0.00007 2.90159 D78 0.73454 0.00000 0.00019 -0.00012 0.00006 0.73460 D79 0.67837 0.00000 0.00015 -0.00012 0.00003 0.67840 D80 -1.33205 0.00000 0.00018 -0.00013 0.00004 -1.33201 D81 2.78415 0.00000 0.00018 -0.00015 0.00004 2.78418 D82 -3.09049 0.00000 -0.00002 -0.00004 -0.00007 -3.09056 D83 -1.07405 0.00000 -0.00004 -0.00004 -0.00009 -1.07414 D84 1.05430 0.00000 -0.00003 -0.00007 -0.00009 1.05421 D85 -0.99783 0.00000 -0.00001 -0.00006 -0.00007 -0.99789 D86 1.01861 0.00000 -0.00003 -0.00006 -0.00009 1.01853 D87 -3.13622 0.00000 -0.00001 -0.00008 -0.00009 -3.13631 D88 1.03653 0.00000 0.00000 -0.00005 -0.00005 1.03648 D89 3.05297 0.00000 -0.00002 -0.00005 -0.00007 3.05290 D90 -1.10186 0.00000 0.00000 -0.00007 -0.00008 -1.10194 D91 1.11953 0.00000 -0.00011 0.00008 -0.00003 1.11950 D92 -3.11990 0.00000 -0.00009 0.00008 -0.00001 -3.11991 D93 -1.02249 0.00000 -0.00011 0.00009 -0.00002 -1.02252 D94 -1.01704 0.00000 -0.00008 0.00006 -0.00002 -1.01707 D95 1.02671 0.00000 -0.00006 0.00005 -0.00001 1.02671 D96 3.12412 0.00000 -0.00009 0.00007 -0.00002 3.12410 D97 -3.03518 0.00000 -0.00008 0.00006 -0.00002 -3.03520 D98 -0.99143 0.00000 -0.00006 0.00006 0.00000 -0.99143 D99 1.10598 0.00000 -0.00009 0.00007 -0.00001 1.10597 D100 1.39607 0.00000 0.00013 0.00000 0.00013 1.39620 D101 -2.81701 0.00000 0.00018 0.00000 0.00019 -2.81682 D102 -0.75898 0.00000 0.00018 0.00000 0.00018 -0.75880 D103 -0.76474 0.00000 0.00016 0.00000 0.00016 -0.76459 D104 1.30537 0.00000 0.00021 0.00000 0.00021 1.30558 D105 -2.91979 0.00000 0.00020 0.00000 0.00020 -2.91959 D106 -2.78059 0.00000 0.00012 -0.00001 0.00012 -2.78047 D107 -0.71048 0.00000 0.00017 0.00000 0.00017 -0.71031 D108 1.34755 0.00000 0.00017 -0.00001 0.00016 1.34771 D109 -2.98646 0.00000 -0.00011 -0.00007 -0.00018 -2.98664 D110 1.22997 0.00000 -0.00011 -0.00007 -0.00018 1.22979 D111 -0.87165 0.00000 -0.00009 -0.00008 -0.00017 -0.87182 D112 1.22070 0.00000 -0.00010 -0.00008 -0.00018 1.22052 D113 -0.84604 0.00000 -0.00010 -0.00008 -0.00018 -0.84623 D114 -2.94767 0.00000 -0.00008 -0.00009 -0.00017 -2.94784 D115 -0.87064 0.00000 -0.00014 -0.00007 -0.00021 -0.87085 D116 -2.93739 0.00000 -0.00014 -0.00007 -0.00020 -2.93759 D117 1.24417 0.00000 -0.00011 -0.00008 -0.00020 1.24398 D118 0.91554 0.00000 -0.00008 -0.00004 -0.00012 0.91542 D119 2.98874 0.00000 -0.00010 -0.00005 -0.00015 2.98859 D120 -1.18739 0.00000 -0.00008 -0.00002 -0.00010 -1.18749 D121 3.01868 0.00000 -0.00003 -0.00006 -0.00009 3.01859 D122 -1.19129 0.00000 -0.00005 -0.00007 -0.00012 -1.19142 D123 0.91576 0.00000 -0.00004 -0.00004 -0.00008 0.91568 D124 -1.18877 0.00000 -0.00006 -0.00005 -0.00011 -1.18888 D125 0.88444 0.00000 -0.00008 -0.00006 -0.00014 0.88430 D126 2.99149 0.00000 -0.00006 -0.00003 -0.00009 2.99140 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.379571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832213 -1.135221 -1.299855 2 8 0 -3.422606 1.067683 0.471294 3 8 0 -3.055876 -1.757103 -1.314692 4 8 0 -1.250045 -1.090651 -2.392729 5 6 0 -3.755170 -2.012947 -0.089386 6 1 0 -4.250567 -2.970708 -0.267199 7 6 0 -4.808054 -0.959264 0.264820 8 1 0 -5.262833 -0.576876 -0.658603 9 1 0 -5.602599 -1.478507 0.816943 10 6 0 -4.347263 0.215033 1.136028 11 1 0 -3.864311 -0.199162 2.036725 12 8 0 -1.427963 -0.667860 -0.189028 13 1 0 0.025538 0.251349 -0.299693 14 1 0 -2.627877 0.530212 0.269214 15 7 0 0.878863 0.840310 -0.257004 16 7 0 3.190118 0.922979 -0.312178 17 6 0 2.048137 0.252549 -0.419088 18 6 0 2.048834 -1.225256 -0.693210 19 1 0 2.571590 -1.417036 -1.637705 20 1 0 1.011089 -1.529283 -0.843973 21 6 0 2.683721 -2.045814 0.445681 22 1 0 2.312783 -3.071786 0.354598 23 1 0 2.321341 -1.665668 1.409349 24 6 0 4.213864 -2.074027 0.426329 25 1 0 4.564971 -2.720982 1.238204 26 1 0 4.544464 -2.542527 -0.511118 27 6 0 4.888266 -0.706209 0.553150 28 1 0 4.667084 -0.253864 1.528479 29 1 0 5.974478 -0.843102 0.505345 30 6 0 4.491660 0.280430 -0.546729 31 1 0 5.218311 1.092029 -0.610000 32 1 0 4.483362 -0.208364 -1.526558 33 6 0 3.211478 2.339297 0.083670 34 1 0 4.087963 2.487368 0.719192 35 1 0 3.336208 2.952685 -0.816041 36 6 0 1.946337 2.718982 0.837618 37 1 0 1.920126 3.802021 0.977697 38 1 0 1.948030 2.248451 1.826660 39 6 0 0.727857 2.255272 0.055072 40 1 0 -0.190158 2.371809 0.634134 41 1 0 0.618936 2.823768 -0.875417 42 6 0 -5.524224 1.077628 1.566751 43 1 0 -6.243992 0.492263 2.148306 44 1 0 -5.177609 1.911715 2.185371 45 1 0 -6.038988 1.487130 0.689318 46 1 0 -3.034781 -2.141717 0.723894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.243317 0.000000 3 O 1.372701 3.362091 0.000000 4 O 1.239064 4.192978 2.206207 0.000000 5 C 2.435857 3.148848 1.433821 3.525858 0.000000 6 H 3.206840 4.188018 1.999341 4.129846 1.092859 7 C 3.366719 2.463861 2.490288 4.442889 1.531103 8 H 3.534417 2.714347 2.587285 4.401548 2.158554 9 H 4.337567 3.369707 3.332759 5.421915 2.126042 10 C 3.752624 1.422629 3.400445 4.873366 2.610768 11 H 4.017262 2.061691 3.783218 5.220077 2.796797 12 O 1.271134 2.725204 2.259131 2.250934 2.689810 13 H 2.524706 3.626364 3.815654 2.794437 4.411918 14 H 2.422545 0.980463 2.814916 3.407574 2.804825 15 N 3.512862 4.368610 4.831919 3.580808 5.444579 16 N 5.516838 6.660547 6.870249 5.300797 7.543628 17 C 4.214116 5.602344 5.558036 4.071542 6.238554 18 C 3.929205 6.045684 5.169832 3.713365 5.888252 19 H 4.425726 6.822910 5.646978 3.909154 6.540665 20 H 2.906455 5.303943 4.100449 2.775566 4.849800 21 C 4.926433 6.854324 6.010428 4.944029 6.461168 22 H 4.865028 7.074144 5.773857 4.915938 6.175623 23 H 4.987301 6.429936 6.028534 5.247975 6.268237 24 C 6.357367 8.257605 7.482026 6.226429 7.985937 25 H 7.062602 8.873754 8.094668 7.046706 8.455090 26 H 6.577585 8.801872 7.682955 6.262966 8.327198 27 C 6.984448 8.498470 8.228159 6.819447 8.765238 28 H 7.142627 8.264818 8.365851 7.147622 8.754783 29 H 8.018011 9.589444 9.257171 7.788058 9.817753 30 C 6.524005 8.018214 7.855356 6.185043 8.571986 31 H 7.426065 8.708343 8.779312 7.055625 9.509747 32 H 6.387249 8.253729 7.699584 5.865205 8.555430 33 C 6.278952 6.765968 7.616800 6.148356 8.216213 34 H 7.228291 7.647588 8.554920 7.140070 9.078621 35 H 6.607392 7.133865 7.955469 6.314129 8.687529 36 C 5.805266 5.629079 7.049107 5.930034 7.467106 37 H 6.606334 6.023108 7.805095 6.734092 8.195212 38 H 5.959410 5.663476 7.138041 6.259435 7.372736 39 C 4.459286 4.337044 5.682609 4.593368 6.191615 40 H 4.328501 3.489410 5.390564 4.719523 5.697269 41 H 4.675668 4.607768 5.889107 4.595433 6.568444 42 C 5.171564 2.370004 4.736154 6.216713 3.927339 43 H 5.831150 3.332221 5.216904 6.932974 4.180620 44 H 5.711593 2.594317 5.496582 6.737875 4.754033 45 H 5.341394 2.658745 4.841494 6.251236 4.251206 46 H 2.560227 3.242601 2.074657 3.742107 1.094059 6 7 8 9 10 6 H 0.000000 7 C 2.154007 0.000000 8 H 2.628367 1.098068 0.000000 9 H 2.286924 1.098069 1.762276 0.000000 10 C 3.482433 1.533070 2.164737 2.132078 0.000000 11 H 3.624738 2.146637 3.059954 2.479160 1.102749 12 O 3.643668 3.422851 3.864583 4.369979 3.325295 13 H 5.354230 5.014765 5.364852 5.992929 4.602608 14 H 3.895806 2.640403 3.004909 3.630968 1.951152 15 N 6.390229 5.987637 6.315863 6.967039 5.444622 16 N 8.398013 8.236900 8.591970 9.184439 7.707827 17 C 7.077156 6.995969 7.361766 7.940913 6.581864 18 C 6.550613 6.928599 7.340440 7.803148 6.806658 19 H 7.129798 7.634678 7.939943 8.535013 7.630713 20 H 5.485927 5.951199 6.348506 6.819244 5.972854 21 C 7.031926 7.572318 8.156282 8.314011 7.417732 22 H 6.593513 7.428131 8.039969 8.087372 7.467933 23 H 6.906802 7.255152 7.936094 7.948258 6.934120 24 C 8.540000 9.091963 9.655377 9.842264 8.890240 25 H 8.946637 9.586695 10.236249 10.251863 9.383951 26 H 8.808825 9.517268 10.003429 10.288769 9.454102 27 C 9.450883 9.703906 10.223985 10.522560 9.299647 28 H 9.493693 9.585023 10.173048 10.366891 9.035062 29 H 10.472587 10.785840 11.300566 11.598687 10.394987 30 C 9.331376 9.417013 9.792733 10.336708 8.997917 31 H 10.309365 10.271374 10.613293 11.213203 9.763091 32 H 9.246515 9.492276 9.791703 10.432251 9.233015 33 C 9.165227 8.673305 8.992718 9.633342 7.921775 34 H 10.014721 9.551170 9.936060 10.471137 8.745873 35 H 9.640900 9.099484 9.296563 10.109617 8.386956 36 C 8.484975 7.712288 8.066813 8.637463 6.779986 37 H 9.246463 8.273236 8.570129 9.192454 7.223000 38 H 8.369377 7.640252 8.133606 8.480669 6.651502 39 C 7.224918 6.404963 6.664740 7.388926 5.575652 40 H 6.770658 5.705909 6.008156 6.644763 4.710107 41 H 7.593282 6.712949 6.797542 7.751203 5.959408 42 C 4.623267 2.521279 2.785302 2.664991 1.521456 43 H 4.669109 2.777835 3.159821 2.463299 2.167751 44 H 5.541892 3.473846 3.780018 3.680600 2.160862 45 H 4.897520 2.771325 2.584459 3.000288 2.163264 46 H 1.774155 2.180238 3.053561 2.653713 2.728870 11 12 13 14 15 11 H 0.000000 12 O 3.333084 0.000000 13 H 4.559905 1.723327 0.000000 14 H 2.277026 1.756461 2.728008 0.000000 15 N 5.370233 2.756927 1.037720 3.559535 0.000000 16 N 7.519409 4.885960 3.235090 5.860149 2.313391 17 C 6.418108 3.603242 2.026121 4.734550 1.318687 18 C 6.593231 3.557106 2.535536 5.087194 2.413643 19 H 7.510358 4.319301 3.325082 5.870483 3.141222 20 H 5.816973 2.668329 2.106704 4.326982 2.444788 21 C 6.987008 4.382643 3.591445 5.905940 3.475772 22 H 7.016981 4.479685 4.086907 6.114883 4.211256 23 H 6.387999 4.196155 3.444777 5.533223 3.337275 24 C 8.447805 5.846895 4.845261 7.322305 4.481354 25 H 8.834592 6.493655 5.639710 7.952752 5.339086 26 H 9.093424 6.268014 5.317061 7.841754 4.994476 27 C 8.891890 6.359799 5.028954 7.622451 4.373029 28 H 8.546696 6.345930 5.014120 7.444258 4.328485 29 H 9.978054 7.437002 6.102114 8.714485 5.420363 30 C 8.759367 6.005759 4.473044 7.170492 3.667384 31 H 9.548108 6.888207 5.269528 7.915259 4.361052 32 H 9.076382 6.078148 4.646367 7.371567 3.962814 33 C 7.766916 5.535501 3.828408 6.115986 2.793584 34 H 8.496588 6.419172 4.747758 7.009668 3.736854 35 H 8.361811 6.016545 4.303994 6.528128 3.288342 36 C 6.611887 4.889846 3.327485 5.102669 2.422210 37 H 7.112715 5.705329 4.222376 5.647213 3.373491 38 H 6.310170 4.895426 3.493675 5.130000 2.732696 39 C 5.571284 3.640308 2.152863 3.779238 1.456815 40 H 4.698569 3.383688 2.326996 3.076869 2.069401 41 H 6.141513 4.105166 2.702021 4.136710 2.093825 42 C 2.146247 4.786318 5.913222 3.220573 6.661976 43 H 2.480605 5.477513 6.734816 4.075379 7.526069 44 H 2.490512 5.133402 6.000424 3.475823 6.617700 45 H 3.064034 5.164980 6.267676 3.567612 7.012172 46 H 2.486999 2.363799 4.017468 2.740712 5.017097 16 17 18 19 20 16 N 0.000000 17 C 1.328543 0.000000 18 C 2.462241 1.503015 0.000000 19 H 2.759578 2.132263 1.096414 0.000000 20 H 3.323336 2.104976 1.091822 1.754359 0.000000 21 C 3.105563 2.536586 1.540607 2.179090 2.174330 22 H 4.143966 3.423424 2.139449 2.602777 2.347402 23 H 3.227929 2.664091 2.165405 3.067407 2.610139 24 C 3.251999 3.289082 2.580918 2.718260 3.488292 25 H 4.191940 4.233551 3.506922 3.734260 4.287854 26 H 3.726065 3.748676 2.827814 2.535382 3.690826 27 C 2.507340 3.151316 3.144074 3.266819 4.202607 28 H 2.637121 3.302780 3.568577 3.970993 4.541093 29 H 3.397064 4.179854 4.122288 4.062229 5.189097 30 C 1.470339 2.447013 2.873317 2.785370 3.934182 31 H 2.056902 3.284993 3.927127 3.789026 4.962534 32 H 2.104077 2.714636 2.766851 2.264533 3.777225 33 C 1.470751 2.441443 3.829012 4.181223 4.546223 34 H 2.077778 3.232798 4.465032 4.806113 5.295670 35 H 2.096408 3.017852 4.373513 4.511566 5.049256 36 C 2.468734 2.770011 4.232134 4.860536 4.663710 37 H 3.400814 3.816562 5.299246 5.873950 5.706805 38 H 2.806115 3.006165 4.292615 5.081972 4.720319 39 C 2.823579 2.445171 3.797233 4.444175 3.900174 40 H 3.797483 3.257377 4.440023 5.209976 4.341234 41 H 3.246724 2.976914 4.297954 4.730577 4.370792 42 C 8.915943 7.871782 8.231761 9.057267 7.437599 43 H 9.759197 8.683800 8.932807 9.782321 8.104109 44 H 8.788299 7.857954 8.387389 9.259945 7.701777 45 H 9.300411 8.255564 8.641833 9.380366 7.820058 46 H 7.015353 5.733671 5.356419 6.126477 4.382048 21 22 23 24 25 21 C 0.000000 22 H 1.094764 0.000000 23 H 1.097492 1.757766 0.000000 24 C 1.530525 2.148202 2.171342 0.000000 25 H 2.150127 2.444621 2.485328 1.095887 0.000000 26 H 2.150477 2.451525 3.065836 1.098907 1.758520 27 C 2.581881 3.502640 2.871018 1.530303 2.152470 28 H 2.883967 3.855050 2.740418 2.175577 2.486233 29 H 3.504162 4.289261 3.852174 2.149693 2.459720 30 C 3.108847 4.098444 3.510531 2.562710 3.492826 31 H 4.169493 5.168162 4.480525 3.479484 4.287396 32 H 3.241089 4.055779 3.926528 2.714240 3.736819 33 C 4.431567 5.491892 4.311556 4.538681 5.363890 34 H 4.753572 5.847083 4.565630 4.572520 5.255836 35 H 5.196410 6.221900 5.226041 5.251819 6.157944 36 C 4.837420 5.822420 4.437641 5.318249 6.050696 37 H 5.921427 6.913150 5.499356 6.331917 7.043623 38 H 4.570455 5.532172 3.953965 5.077277 5.647116 39 C 4.741025 5.565900 4.443763 5.570718 6.394243 40 H 5.273528 5.997965 4.817656 6.261314 6.993759 41 H 5.451740 6.256166 5.317272 6.213409 7.126208 42 C 8.853420 8.950175 8.312841 10.298730 10.785603 43 H 9.436357 9.441305 8.863840 10.904944 11.313130 44 H 8.971570 9.181121 8.344707 10.352783 10.829444 45 H 9.414176 9.520916 8.964021 10.856886 11.421621 46 H 5.726070 5.440391 5.420749 7.255066 7.639129 26 27 28 29 30 26 H 0.000000 27 C 2.150099 0.000000 28 H 3.068056 1.097636 0.000000 29 H 2.442576 1.095847 1.761614 0.000000 30 C 2.823675 1.529865 2.150054 2.137272 0.000000 31 H 3.697817 2.166913 2.586189 2.358075 1.091201 32 H 2.546207 2.176461 3.060895 2.599028 1.095014 33 C 5.095374 3.508153 3.306168 4.235522 2.505036 34 H 5.198259 3.296512 2.916278 3.833627 2.576063 35 H 5.634733 4.203698 4.189268 4.807757 2.923790 36 C 6.021032 4.524136 4.088712 5.387464 3.787033 37 H 7.025454 5.414262 4.929436 6.183692 4.619336 38 H 5.929599 4.358535 3.707256 5.245556 3.997015 39 C 6.156779 5.131028 4.897366 6.109803 4.292828 40 H 6.919461 5.938951 5.593461 6.953774 5.261913 41 H 6.658799 5.720903 5.624770 6.635832 4.644847 42 C 10.899611 10.612700 10.277990 11.706234 10.267436 43 H 11.518388 11.309643 10.954108 12.400545 11.070787 44 H 11.028600 10.528034 10.101446 11.609502 10.179402 45 H 11.388092 11.146037 10.879119 12.238757 10.671386 46 H 7.689659 8.053851 7.970576 9.104994 8.008033 31 32 33 34 35 31 H 0.000000 32 H 1.752499 0.000000 33 C 2.462567 3.271254 0.000000 34 H 2.234146 3.530823 1.092721 0.000000 35 H 2.654582 3.437009 1.096030 1.771609 0.000000 36 C 3.930444 4.538191 1.520914 2.157367 2.172774 37 H 4.554433 5.378165 2.146260 2.548461 2.438064 38 H 4.239028 4.869078 2.154661 2.421338 3.067059 39 C 4.686110 4.761814 2.485206 3.432963 2.837025 40 H 5.695371 5.759138 3.446040 4.280527 3.856900 41 H 4.921750 4.954957 2.806392 3.832766 2.720976 42 C 10.960862 10.553393 8.950074 9.751915 9.364869 43 H 11.804760 11.360969 9.852927 10.619421 10.325757 44 H 10.796348 10.564445 8.658911 9.398504 9.087198 45 H 11.338920 10.885984 9.309356 10.176271 9.607718 46 H 8.963812 8.082380 7.713957 8.494818 8.301435 36 37 38 39 40 36 C 0.000000 37 H 1.092375 0.000000 38 H 1.095265 1.770620 0.000000 39 C 1.520558 2.159901 2.151137 0.000000 40 H 2.174062 2.572322 2.451363 1.091626 0.000000 41 H 2.169669 2.466598 3.065730 1.095838 1.771340 42 C 7.683420 7.949066 7.567890 6.539154 5.567489 43 H 8.588228 8.886937 8.384323 7.489761 6.517232 44 H 7.295116 7.443761 7.142604 6.287347 5.243347 45 H 8.081142 8.293936 8.103432 6.839773 5.915616 46 H 6.960665 7.742321 6.731870 5.825657 5.335902 41 42 43 44 45 41 H 0.000000 42 C 6.837514 0.000000 43 H 7.853572 1.094954 0.000000 44 H 6.618171 1.094776 1.775779 0.000000 45 H 6.968711 1.096614 1.777761 1.777757 0.000000 46 H 6.368946 4.155949 4.389286 4.812269 4.711155 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839853 -1.294143 0.970972 2 8 0 3.360128 1.394660 -0.018073 3 8 0 3.094124 -1.840361 0.858018 4 8 0 1.225063 -1.594249 2.004050 5 6 0 3.840928 -1.698672 -0.357733 6 1 0 4.381588 -2.644575 -0.443151 7 6 0 4.845611 -0.543351 -0.346802 8 1 0 5.252625 -0.426788 0.666365 9 1 0 5.682305 -0.845051 -0.990755 10 6 0 4.347767 0.812597 -0.860476 11 1 0 3.913684 0.657816 -1.862309 12 8 0 1.443154 -0.541826 0.026286 13 1 0 -0.060043 0.242239 0.335310 14 1 0 2.589847 0.788063 -0.014244 15 7 0 -0.942099 0.780982 0.428019 16 7 0 -3.255096 0.744764 0.405412 17 6 0 -2.082395 0.121868 0.362979 18 6 0 -2.011834 -1.370407 0.198093 19 1 0 -2.550419 -1.850740 1.023521 20 1 0 -0.964048 -1.660301 0.298998 21 6 0 -2.568995 -1.850881 -1.155490 22 1 0 -2.146429 -2.842110 -1.348910 23 1 0 -2.200025 -1.191808 -1.951713 24 6 0 -4.095359 -1.949146 -1.210850 25 1 0 -4.387926 -2.346573 -2.189331 26 1 0 -4.427126 -2.683684 -0.463870 27 6 0 -4.838106 -0.633800 -0.965864 28 1 0 -4.613604 0.091614 -1.758440 29 1 0 -5.916355 -0.825165 -1.006350 30 6 0 -4.526560 0.006537 0.388165 31 1 0 -5.297129 0.732719 0.651985 32 1 0 -4.520182 -0.745176 1.184370 33 6 0 -3.340894 2.212709 0.435167 34 1 0 -4.205482 2.501383 -0.167489 35 1 0 -3.524006 2.532093 1.467517 36 6 0 -2.076813 2.849115 -0.121846 37 1 0 -2.104615 3.926181 0.058262 38 1 0 -2.024979 2.686824 -1.203779 39 6 0 -0.858177 2.230673 0.544903 40 1 0 0.068496 2.549811 0.064201 41 1 0 -0.806547 2.508228 1.603751 42 6 0 5.488719 1.812838 -0.972611 43 1 0 6.255157 1.453282 -1.667030 44 1 0 5.115817 2.775066 -1.338118 45 1 0 5.955474 1.971263 0.006983 46 1 0 3.152062 -1.616236 -1.203684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666604 0.1503334 0.1314763 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3844412397 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3475259934 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373515952 A.U. after 8 cycles Convg = 0.3380D-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 6 -0.000051345 -0.000032743 -0.000027504 2 8 -0.000016879 0.000027485 0.000006155 3 8 0.000042946 0.000006867 -0.000013326 4 8 0.000001861 0.000010323 -0.000002411 5 6 -0.000022260 -0.000002799 0.000015803 6 1 -0.000005763 0.000002335 0.000004176 7 6 0.000005943 -0.000004341 0.000007399 8 1 -0.000003732 0.000010230 -0.000000833 9 1 -0.000003025 -0.000001496 0.000005079 10 6 -0.000003699 -0.000003030 0.000012798 11 1 0.000006059 0.000000593 0.000013797 12 8 -0.000000279 0.000036066 0.000030297 13 1 0.000014559 0.000007844 0.000013196 14 1 0.000032261 -0.000027487 -0.000006434 15 7 -0.000005376 -0.000014678 -0.000000783 16 7 0.000009663 0.000000504 0.000011342 17 6 -0.000003057 -0.000003930 -0.000013014 18 6 -0.000001012 -0.000001456 0.000004690 19 1 -0.000002613 0.000002625 -0.000008300 20 1 -0.000007561 0.000003066 -0.000008040 21 6 -0.000000733 0.000000834 -0.000005219 22 1 -0.000002533 -0.000002984 -0.000005822 23 1 0.000000919 -0.000002908 -0.000002786 24 6 -0.000001323 -0.000002055 -0.000005286 25 1 0.000001261 -0.000002163 -0.000008435 26 1 -0.000001889 -0.000002185 -0.000008877 27 6 -0.000002130 -0.000007322 -0.000007036 28 1 0.000002424 -0.000001949 -0.000004383 29 1 0.000000583 -0.000001511 -0.000010527 30 6 -0.000007499 0.000003749 -0.000009458 31 1 0.000001116 -0.000000859 -0.000002048 32 1 -0.000000507 0.000000473 -0.000007810 33 6 -0.000000067 -0.000006254 -0.000007470 34 1 0.000002870 -0.000001278 -0.000002498 35 1 0.000000283 0.000000518 -0.000003208 36 6 -0.000001781 -0.000002790 -0.000003013 37 1 0.000003726 -0.000000152 0.000002362 38 1 0.000003107 -0.000003278 0.000002513 39 6 0.000003041 0.000006342 0.000003083 40 1 -0.000000855 -0.000000725 0.000005443 41 1 -0.000002833 0.000003238 -0.000000354 42 6 0.000008648 -0.000007893 0.000006255 43 1 0.000002265 -0.000004423 0.000012146 44 1 0.000007049 0.000011145 0.000018337 45 1 -0.000003617 0.000007649 -0.000001878 46 1 0.000001785 0.000000799 0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051345 RMS 0.000010977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039930 RMS 0.000005041 Search for a local minimum. Step number 34 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -3.26D-07 DEPred=-1.38D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.11D-02 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00015 0.00375 0.00452 0.00538 0.00565 Eigenvalues --- 0.00587 0.00616 0.00746 0.00810 0.00964 Eigenvalues --- 0.01083 0.01225 0.01386 0.01561 0.01721 Eigenvalues --- 0.01852 0.02341 0.02649 0.02732 0.02795 Eigenvalues --- 0.03032 0.03506 0.03666 0.03721 0.03876 Eigenvalues --- 0.04462 0.04577 0.04671 0.04735 0.04743 Eigenvalues --- 0.04771 0.04993 0.05063 0.05242 0.05265 Eigenvalues --- 0.05328 0.05670 0.05699 0.05724 0.05799 Eigenvalues --- 0.05908 0.06117 0.06143 0.06357 0.06759 Eigenvalues --- 0.07228 0.07414 0.07762 0.07873 0.08163 Eigenvalues --- 0.08529 0.08608 0.08734 0.09094 0.09102 Eigenvalues --- 0.09269 0.09330 0.09538 0.09681 0.09871 Eigenvalues --- 0.10751 0.11896 0.12070 0.12448 0.12616 Eigenvalues --- 0.12674 0.13775 0.14279 0.15974 0.16054 Eigenvalues --- 0.16097 0.16451 0.17027 0.17773 0.19212 Eigenvalues --- 0.19700 0.19994 0.20460 0.22097 0.22555 Eigenvalues --- 0.23444 0.23525 0.25698 0.26094 0.27424 Eigenvalues --- 0.27778 0.28810 0.28974 0.29070 0.29195 Eigenvalues --- 0.29783 0.29870 0.30383 0.31365 0.31789 Eigenvalues --- 0.33388 0.33796 0.33856 0.33915 0.33930 Eigenvalues --- 0.33937 0.33973 0.34100 0.34107 0.34135 Eigenvalues --- 0.34142 0.34149 0.34160 0.34208 0.34225 Eigenvalues --- 0.34248 0.34275 0.34286 0.34476 0.34507 Eigenvalues --- 0.34541 0.34607 0.34638 0.34734 0.34932 Eigenvalues --- 0.35400 0.36889 0.40316 0.41318 0.45708 Eigenvalues --- 0.49237 0.51445 0.53687 0.56418 0.61870 Eigenvalues --- 0.72769 0.876561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.54576475D-08. DIIS coeffs: 1.28305 -0.13199 -0.30534 0.16724 -0.01296 Iteration 1 RMS(Cart)= 0.00055122 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59403 -0.00003 0.00000 -0.00005 -0.00005 2.59398 R2 2.34149 0.00001 -0.00001 0.00000 -0.00001 2.34148 R3 2.40209 0.00004 0.00004 0.00003 0.00006 2.40216 R4 2.68838 0.00001 0.00002 0.00000 0.00002 2.68840 R5 1.85281 0.00002 0.00003 0.00002 0.00005 1.85286 R6 2.70953 0.00002 -0.00001 0.00004 0.00003 2.70956 R7 2.06520 0.00000 0.00001 0.00000 0.00000 2.06521 R8 2.89337 0.00000 0.00003 -0.00001 0.00001 2.89338 R9 2.06747 0.00000 0.00002 -0.00001 0.00001 2.06748 R10 2.07505 0.00001 0.00003 -0.00001 0.00003 2.07508 R11 2.07505 0.00000 0.00002 0.00000 0.00002 2.07507 R12 2.89708 0.00001 0.00002 0.00001 0.00003 2.89712 R13 2.08389 0.00001 0.00003 -0.00001 0.00002 2.08391 R14 2.87513 0.00000 0.00002 -0.00002 0.00000 2.87513 R15 3.25662 0.00000 0.00053 -0.00028 0.00025 3.25687 R16 3.31923 -0.00002 -0.00023 -0.00035 -0.00059 3.31864 R17 1.96101 -0.00001 -0.00007 0.00003 -0.00004 1.96097 R18 2.49196 -0.00001 0.00000 -0.00001 -0.00001 2.49195 R19 2.75298 0.00001 0.00002 0.00001 0.00003 2.75301 R20 2.51058 0.00000 0.00000 0.00001 0.00001 2.51059 R21 2.77854 -0.00001 -0.00002 0.00000 -0.00002 2.77852 R22 2.77932 0.00000 0.00000 -0.00002 -0.00002 2.77930 R23 2.84029 0.00000 -0.00001 -0.00001 -0.00002 2.84027 R24 2.07192 0.00000 0.00001 0.00000 0.00001 2.07193 R25 2.06324 0.00001 0.00001 -0.00001 0.00001 2.06325 R26 2.91133 0.00000 0.00000 0.00000 0.00000 2.91133 R27 2.06880 0.00000 0.00001 0.00000 0.00000 2.06881 R28 2.07396 0.00000 0.00001 0.00000 0.00000 2.07396 R29 2.89227 0.00000 0.00000 0.00000 0.00000 2.89227 R30 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R31 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R32 2.89185 0.00000 0.00001 0.00000 0.00001 2.89186 R33 2.07423 0.00000 0.00000 0.00000 0.00000 2.07424 R34 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R35 2.89103 0.00000 0.00001 0.00001 0.00002 2.89104 R36 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R37 2.06928 0.00000 0.00001 0.00000 0.00001 2.06928 R38 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R39 2.07120 0.00000 0.00001 0.00000 0.00001 2.07120 R40 2.87411 0.00000 0.00000 0.00000 0.00000 2.87411 R41 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R42 2.06975 0.00000 0.00001 0.00000 0.00001 2.06976 R43 2.87344 0.00000 -0.00001 0.00000 -0.00001 2.87343 R44 2.06287 0.00000 0.00001 0.00000 0.00001 2.06288 R45 2.07083 0.00000 0.00001 0.00000 0.00001 2.07084 R46 2.06916 0.00000 0.00002 -0.00001 0.00001 2.06917 R47 2.06883 0.00001 0.00005 -0.00001 0.00004 2.06887 R48 2.07230 0.00001 0.00005 -0.00001 0.00004 2.07234 A1 2.01042 0.00001 0.00000 0.00002 0.00002 2.01044 A2 2.04824 0.00000 0.00000 0.00002 0.00002 2.04825 A3 2.22450 -0.00001 0.00000 -0.00003 -0.00004 2.22447 A4 1.86982 0.00000 -0.00017 0.00001 -0.00016 1.86966 A5 2.10176 0.00000 -0.00001 0.00005 0.00004 2.10180 A6 1.81153 0.00000 -0.00007 0.00002 -0.00005 1.81148 A7 1.99356 0.00001 0.00016 0.00000 0.00016 1.99372 A8 1.91253 0.00000 0.00001 -0.00001 0.00000 1.91253 A9 1.90608 0.00000 -0.00009 0.00000 -0.00009 1.90599 A10 1.89260 0.00000 0.00001 0.00000 0.00001 1.89261 A11 1.94102 0.00000 -0.00003 0.00000 -0.00004 1.94098 A12 1.90700 0.00000 0.00005 -0.00001 0.00004 1.90705 A13 1.86344 0.00000 -0.00014 0.00001 -0.00013 1.86331 A14 2.03970 0.00000 0.00015 0.00000 0.00015 2.03985 A15 1.86276 0.00000 -0.00002 -0.00001 -0.00003 1.86273 A16 1.91308 0.00000 -0.00003 -0.00002 -0.00005 1.91302 A17 1.86916 0.00000 -0.00003 0.00003 0.00000 1.86916 A18 1.97025 0.00000 -0.00002 0.00000 -0.00002 1.97023 A19 1.89875 0.00000 0.00003 -0.00001 0.00001 1.89876 A20 1.87054 0.00000 0.00001 -0.00002 -0.00001 1.87052 A21 1.88398 0.00000 0.00001 0.00004 0.00005 1.88403 A22 1.94190 0.00000 -0.00003 0.00000 -0.00003 1.94187 A23 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A24 1.99131 0.00000 -0.00002 0.00014 0.00011 1.99142 A25 3.02878 0.00002 0.00008 0.00020 0.00028 3.02906 A26 2.06135 0.00000 -0.00004 0.00003 -0.00001 2.06134 A27 2.06556 0.00000 -0.00001 -0.00002 -0.00004 2.06552 A28 2.15454 0.00000 0.00004 0.00000 0.00005 2.15459 A29 2.12648 0.00000 0.00001 0.00000 0.00001 2.12649 A30 2.11777 0.00000 -0.00002 -0.00001 -0.00003 2.11773 A31 2.03858 0.00000 0.00002 0.00001 0.00003 2.03861 A32 2.12629 0.00000 0.00000 0.00001 0.00001 2.12630 A33 2.05000 -0.00001 0.00001 -0.00002 -0.00001 2.04999 A34 2.10650 0.00001 -0.00001 0.00001 0.00000 2.10650 A35 1.90637 0.00000 0.00000 -0.00002 -0.00002 1.90635 A36 1.87395 0.00000 0.00002 -0.00002 0.00000 1.87395 A37 1.97040 0.00000 -0.00004 0.00002 -0.00002 1.97038 A38 1.86034 0.00000 -0.00006 0.00001 -0.00004 1.86030 A39 1.92535 0.00000 0.00000 0.00001 0.00001 1.92536 A40 1.92352 0.00000 0.00007 0.00001 0.00008 1.92361 A41 1.87341 0.00000 0.00000 0.00000 0.00001 1.87341 A42 1.90556 0.00000 0.00000 0.00002 0.00002 1.90558 A43 1.99596 0.00000 -0.00001 -0.00001 -0.00003 1.99593 A44 1.86062 0.00000 0.00000 -0.00001 0.00000 1.86062 A45 1.89697 0.00000 0.00001 0.00000 0.00000 1.89697 A46 1.92580 0.00000 0.00001 0.00000 0.00001 1.92581 A47 1.89845 0.00000 -0.00001 0.00002 0.00001 1.89846 A48 1.89591 0.00000 0.00000 -0.00001 -0.00001 1.89590 A49 2.00762 0.00000 0.00002 0.00000 0.00002 2.00764 A50 1.85867 0.00000 -0.00001 0.00000 -0.00001 1.85867 A51 1.90189 0.00000 -0.00001 -0.00001 -0.00002 1.90187 A52 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A53 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A54 1.89816 0.00000 0.00000 -0.00001 0.00000 1.89816 A55 1.98517 0.00000 0.00001 0.00003 0.00004 1.98520 A56 1.86500 0.00000 0.00000 -0.00001 0.00000 1.86500 A57 1.89738 0.00000 0.00000 -0.00001 0.00000 1.89738 A58 1.88196 0.00000 -0.00002 -0.00001 -0.00003 1.88192 A59 1.97864 0.00000 -0.00002 0.00002 0.00001 1.97864 A60 1.84802 0.00000 0.00000 0.00000 0.00001 1.84803 A61 1.90827 0.00000 0.00003 -0.00001 0.00002 1.90829 A62 1.92700 0.00000 0.00000 -0.00003 -0.00002 1.92698 A63 1.93628 0.00000 -0.00001 0.00001 0.00000 1.93627 A64 1.85998 0.00000 -0.00001 0.00000 -0.00001 1.85997 A65 1.87410 0.00000 0.00001 0.00000 0.00001 1.87411 A66 1.89615 0.00000 0.00000 0.00001 0.00000 1.89616 A67 1.94093 0.00000 0.00000 0.00000 -0.00001 1.94093 A68 1.88631 0.00000 0.00000 -0.00001 -0.00001 1.88630 A69 1.92312 0.00000 -0.00001 0.00001 0.00000 1.92312 A70 1.94108 0.00000 0.00001 -0.00001 0.00000 1.94108 A71 1.90820 0.00000 -0.00001 0.00001 0.00000 1.90820 A72 1.91677 0.00000 0.00000 -0.00002 -0.00002 1.91675 A73 1.91275 0.00000 0.00002 0.00000 0.00002 1.91277 A74 1.88617 0.00000 -0.00001 0.00000 -0.00001 1.88616 A75 1.92743 0.00000 -0.00001 0.00001 0.00000 1.92743 A76 1.91236 0.00000 0.00000 0.00001 0.00001 1.91236 A77 1.90010 0.00000 0.00000 0.00001 0.00001 1.90011 A78 1.88020 0.00000 -0.00001 -0.00001 -0.00002 1.88018 A79 1.90952 0.00000 -0.00001 0.00001 0.00000 1.90951 A80 1.94802 0.00000 -0.00001 0.00001 0.00000 1.94802 A81 1.93739 0.00000 0.00004 0.00000 0.00003 1.93742 A82 1.88751 0.00000 0.00000 -0.00001 -0.00001 1.88750 A83 1.93454 -0.00001 -0.00003 0.00000 -0.00003 1.93451 A84 1.92517 0.00000 -0.00002 0.00002 0.00000 1.92517 A85 1.92658 0.00000 0.00003 -0.00002 0.00001 1.92659 A86 1.89157 0.00000 0.00001 -0.00001 0.00000 1.89158 A87 1.89234 0.00000 0.00002 0.00000 0.00002 1.89236 A88 1.89256 0.00000 -0.00001 0.00001 -0.00001 1.89255 D1 3.01228 0.00000 0.00012 0.00031 0.00042 3.01270 D2 -0.13648 0.00000 0.00014 0.00034 0.00048 -0.13600 D3 -3.02426 0.00001 -0.00023 -0.00025 -0.00048 -3.02474 D4 0.10916 0.00000 -0.00021 -0.00021 -0.00042 0.10875 D5 -1.08898 0.00000 -0.00013 0.00007 -0.00007 -1.08905 D6 1.00180 0.00000 -0.00011 0.00011 0.00000 1.00180 D7 3.05004 0.00000 -0.00009 0.00008 -0.00001 3.05002 D8 -2.52276 -0.00001 -0.00078 -0.00034 -0.00112 -2.52388 D9 1.68674 -0.00001 -0.00071 -0.00035 -0.00107 1.68568 D10 -0.50417 -0.00001 -0.00080 -0.00034 -0.00114 -0.50531 D11 0.59250 0.00000 0.00011 -0.00017 -0.00006 0.59244 D12 2.60086 0.00000 0.00004 -0.00018 -0.00014 2.60072 D13 -1.59164 0.00000 -0.00001 -0.00014 -0.00014 -1.59178 D14 -1.42679 0.00000 0.00016 -0.00019 -0.00003 -1.42682 D15 0.58157 0.00000 0.00009 -0.00020 -0.00011 0.58146 D16 2.67226 0.00000 0.00004 -0.00016 -0.00011 2.67214 D17 2.76833 0.00000 0.00022 -0.00019 0.00003 2.76837 D18 -1.50649 0.00000 0.00015 -0.00020 -0.00005 -1.50654 D19 0.58420 0.00000 0.00011 -0.00016 -0.00005 0.58415 D20 1.17303 0.00001 0.00062 0.00015 0.00077 1.17381 D21 -0.92623 0.00000 0.00059 0.00014 0.00073 -0.92551 D22 -3.00628 0.00000 0.00061 0.00012 0.00073 -3.00555 D23 -1.00805 0.00000 0.00047 0.00017 0.00064 -1.00741 D24 -3.10732 0.00000 0.00044 0.00016 0.00060 -3.10672 D25 1.09582 0.00000 0.00045 0.00015 0.00060 1.09642 D26 -3.02252 0.00000 0.00052 0.00018 0.00070 -3.02182 D27 1.16140 0.00000 0.00049 0.00017 0.00066 1.16206 D28 -0.91864 0.00000 0.00050 0.00015 0.00065 -0.91799 D29 -3.07275 0.00000 0.00016 -0.00005 0.00010 -3.07264 D30 -0.97768 0.00000 0.00014 -0.00005 0.00009 -0.97759 D31 1.11349 0.00000 0.00013 -0.00004 0.00009 1.11358 D32 1.04880 0.00000 0.00019 -0.00004 0.00015 1.04895 D33 -3.13932 0.00000 0.00017 -0.00003 0.00013 -3.13918 D34 -1.04814 0.00000 0.00016 -0.00003 0.00013 -1.04801 D35 -1.02341 0.00000 0.00019 -0.00009 0.00011 -1.02330 D36 1.07166 0.00000 0.00017 -0.00008 0.00009 1.07175 D37 -3.12036 0.00000 0.00017 -0.00008 0.00009 -3.12026 D38 2.93161 0.00001 -0.00164 0.00016 -0.00148 2.93013 D39 2.09729 0.00000 0.00269 -0.00011 0.00257 2.09987 D40 -0.98321 0.00000 0.00281 -0.00017 0.00264 -0.98057 D41 -3.08180 0.00000 0.00007 -0.00004 0.00003 -3.08178 D42 0.02985 0.00000 0.00007 -0.00009 -0.00002 0.02983 D43 -0.00464 0.00000 -0.00007 0.00002 -0.00005 -0.00469 D44 3.10701 0.00000 -0.00006 -0.00003 -0.00009 3.10692 D45 2.56831 0.00000 0.00003 0.00011 0.00015 2.56845 D46 0.45311 0.00000 0.00005 0.00010 0.00016 0.45327 D47 -1.59489 0.00000 0.00007 0.00012 0.00019 -1.59470 D48 -0.50871 0.00000 0.00017 0.00005 0.00022 -0.50849 D49 -2.62390 0.00000 0.00019 0.00004 0.00023 -2.62368 D50 1.61129 0.00000 0.00020 0.00006 0.00026 1.61155 D51 -3.09726 0.00000 -0.00008 0.00002 -0.00006 -3.09732 D52 0.07522 0.00000 -0.00008 0.00007 -0.00001 0.07521 D53 0.07375 0.00000 -0.00012 -0.00011 -0.00022 0.07353 D54 -3.03695 0.00000 -0.00012 -0.00006 -0.00018 -3.03712 D55 -1.23906 0.00000 0.00002 0.00001 0.00004 -1.23902 D56 2.92893 0.00000 0.00003 0.00003 0.00006 2.92899 D57 0.93122 0.00000 0.00002 0.00004 0.00005 0.93128 D58 1.87438 0.00000 0.00006 0.00013 0.00019 1.87457 D59 -0.24082 0.00000 0.00006 0.00015 0.00022 -0.24060 D60 -2.23852 0.00000 0.00005 0.00016 0.00021 -2.23831 D61 2.49243 0.00000 0.00015 0.00013 0.00028 2.49271 D62 -1.75462 0.00000 0.00015 0.00012 0.00027 -1.75434 D63 0.38728 0.00000 0.00016 0.00011 0.00028 0.38755 D64 -0.62116 0.00000 0.00011 0.00000 0.00012 -0.62104 D65 1.41498 0.00000 0.00011 0.00000 0.00012 1.41509 D66 -2.72631 0.00000 0.00013 -0.00001 0.00012 -2.72619 D67 2.14454 0.00000 0.00013 -0.00001 0.00012 2.14466 D68 0.13376 0.00000 0.00019 0.00000 0.00019 0.13395 D69 -1.98978 0.00000 0.00011 -0.00001 0.00010 -1.98967 D70 -1.02664 0.00000 0.00013 -0.00006 0.00008 -1.02656 D71 -3.03741 0.00000 0.00019 -0.00005 0.00014 -3.03727 D72 1.12224 0.00000 0.00011 -0.00005 0.00006 1.12230 D73 2.77370 0.00000 -0.00003 -0.00001 -0.00004 2.77366 D74 0.76329 0.00000 -0.00003 -0.00002 -0.00005 0.76324 D75 -1.40370 0.00000 -0.00003 -0.00002 -0.00005 -1.40375 D76 -1.37118 0.00000 -0.00006 -0.00002 -0.00008 -1.37126 D77 2.90159 0.00000 -0.00006 -0.00003 -0.00009 2.90150 D78 0.73460 0.00000 -0.00006 -0.00003 -0.00009 0.73451 D79 0.67840 0.00000 -0.00008 0.00000 -0.00008 0.67832 D80 -1.33201 0.00000 -0.00008 0.00000 -0.00009 -1.33210 D81 2.78418 0.00000 -0.00008 -0.00001 -0.00009 2.78410 D82 -3.09056 0.00000 -0.00003 0.00003 -0.00001 -3.09057 D83 -1.07414 0.00000 -0.00004 0.00003 -0.00001 -1.07415 D84 1.05421 0.00000 -0.00003 0.00002 -0.00001 1.05420 D85 -0.99789 0.00000 -0.00003 0.00002 -0.00002 -0.99791 D86 1.01853 0.00000 -0.00004 0.00002 -0.00002 1.01850 D87 -3.13631 0.00000 -0.00003 0.00002 -0.00002 -3.13633 D88 1.03648 0.00000 -0.00002 0.00001 -0.00001 1.03647 D89 3.05290 0.00000 -0.00003 0.00001 -0.00002 3.05288 D90 -1.10194 0.00000 -0.00002 0.00001 -0.00001 -1.10195 D91 1.11950 0.00000 0.00004 0.00004 0.00008 1.11958 D92 -3.11991 0.00000 0.00005 0.00003 0.00008 -3.11983 D93 -1.02252 0.00000 0.00003 0.00002 0.00006 -1.02246 D94 -1.01707 0.00000 0.00004 0.00002 0.00006 -1.01700 D95 1.02671 0.00000 0.00005 0.00001 0.00006 1.02677 D96 3.12410 0.00000 0.00003 0.00001 0.00004 3.12414 D97 -3.03520 0.00000 0.00005 0.00003 0.00008 -3.03512 D98 -0.99143 0.00000 0.00006 0.00002 0.00008 -0.99134 D99 1.10597 0.00000 0.00005 0.00002 0.00006 1.10603 D100 1.39620 0.00000 -0.00001 -0.00007 -0.00008 1.39612 D101 -2.81682 0.00000 -0.00002 -0.00007 -0.00009 -2.81690 D102 -0.75880 0.00000 -0.00003 -0.00008 -0.00011 -0.75892 D103 -0.76459 0.00000 -0.00002 -0.00008 -0.00011 -0.76469 D104 1.30558 0.00000 -0.00003 -0.00009 -0.00011 1.30547 D105 -2.91959 0.00000 -0.00004 -0.00010 -0.00014 -2.91973 D106 -2.78047 0.00000 -0.00002 -0.00007 -0.00009 -2.78056 D107 -0.71031 0.00000 -0.00002 -0.00007 -0.00009 -0.71040 D108 1.34771 0.00000 -0.00004 -0.00008 -0.00012 1.34759 D109 -2.98664 0.00000 -0.00007 -0.00005 -0.00012 -2.98677 D110 1.22979 0.00000 -0.00006 -0.00004 -0.00010 1.22969 D111 -0.87182 0.00000 -0.00007 -0.00004 -0.00011 -0.87193 D112 1.22052 0.00000 -0.00007 -0.00006 -0.00013 1.22039 D113 -0.84623 0.00000 -0.00006 -0.00005 -0.00011 -0.84633 D114 -2.94784 0.00000 -0.00007 -0.00005 -0.00012 -2.94796 D115 -0.87085 0.00000 -0.00006 -0.00005 -0.00012 -0.87096 D116 -2.93759 0.00000 -0.00005 -0.00005 -0.00010 -2.93769 D117 1.24398 0.00000 -0.00006 -0.00004 -0.00010 1.24387 D118 0.91542 0.00000 -0.00010 -0.00004 -0.00014 0.91528 D119 2.98859 0.00000 -0.00012 -0.00004 -0.00016 2.98843 D120 -1.18749 0.00000 -0.00011 -0.00005 -0.00016 -1.18765 D121 3.01859 0.00000 -0.00010 -0.00003 -0.00013 3.01846 D122 -1.19142 0.00000 -0.00012 -0.00003 -0.00015 -1.19157 D123 0.91568 0.00000 -0.00011 -0.00004 -0.00014 0.91554 D124 -1.18888 0.00000 -0.00011 -0.00002 -0.00013 -1.18901 D125 0.88430 0.00000 -0.00013 -0.00002 -0.00015 0.88414 D126 2.99140 0.00000 -0.00012 -0.00003 -0.00015 2.99125 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002502 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-3.768752D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831966 -1.136005 -1.299308 2 8 0 -3.422517 1.068040 0.470719 3 8 0 -3.055372 -1.758334 -1.314264 4 8 0 -1.249371 -1.091840 -2.391962 5 6 0 -3.755341 -2.013290 -0.089140 6 1 0 -4.251211 -2.970829 -0.266843 7 6 0 -4.807864 -0.959004 0.264379 8 1 0 -5.262132 -0.576607 -0.659309 9 1 0 -5.602848 -1.477864 0.816249 10 6 0 -4.347080 0.215345 1.135551 11 1 0 -3.864065 -0.198759 2.036269 12 8 0 -1.428267 -0.667892 -0.188558 13 1 0 0.025451 0.251259 -0.298899 14 1 0 -2.627793 0.530486 0.268704 15 7 0 0.878735 0.840257 -0.256376 16 7 0 3.189978 0.923038 -0.312124 17 6 0 2.047992 0.252572 -0.418827 18 6 0 2.048679 -1.225202 -0.693070 19 1 0 2.571299 -1.416867 -1.637667 20 1 0 1.010919 -1.529224 -0.843765 21 6 0 2.683794 -2.045808 0.445662 22 1 0 2.312847 -3.071781 0.354611 23 1 0 2.321615 -1.665713 1.409430 24 6 0 4.213933 -2.073995 0.425968 25 1 0 4.565245 -2.720969 1.237740 26 1 0 4.544326 -2.542464 -0.511568 27 6 0 4.888367 -0.706179 0.552684 28 1 0 4.667474 -0.253898 1.528110 29 1 0 5.974566 -0.843066 0.504547 30 6 0 4.491486 0.280568 -0.547011 31 1 0 5.218102 1.092199 -0.610326 32 1 0 4.483033 -0.208116 -1.526898 33 6 0 3.211314 2.339376 0.083623 34 1 0 4.088031 2.487609 0.718787 35 1 0 3.335609 2.952728 -0.816177 36 6 0 1.946421 2.718939 0.838051 37 1 0 1.920184 3.801973 0.978182 38 1 0 1.948540 2.248376 1.827082 39 6 0 0.727674 2.255170 0.055971 40 1 0 -0.190109 2.371479 0.635459 41 1 0 0.618231 2.823777 -0.874393 42 6 0 -5.524082 1.077885 1.566272 43 1 0 -6.243717 0.492504 2.147986 44 1 0 -5.177480 1.912102 2.184760 45 1 0 -6.038986 1.487236 0.688827 46 1 0 -3.035366 -2.142187 0.724494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.243557 0.000000 3 O 1.372675 3.362939 0.000000 4 O 1.239057 4.193160 2.206193 0.000000 5 C 2.435878 3.149414 1.433837 3.525896 0.000000 6 H 3.207071 4.188460 1.999316 4.130106 1.092861 7 C 3.366365 2.463873 2.490436 4.442597 1.531111 8 H 3.533916 2.714040 2.587516 4.401114 2.158604 9 H 4.337280 3.369698 3.332775 5.421660 2.125957 10 C 3.752397 1.422641 3.400811 4.873180 2.610908 11 H 4.016705 2.061720 3.783164 5.219525 2.796731 12 O 1.271168 2.724911 2.259148 2.250938 2.689843 13 H 2.524940 3.626007 3.815875 2.794637 4.412094 14 H 2.422642 0.980490 2.815548 3.407511 2.805390 15 N 3.513007 4.368217 4.832080 3.580860 5.444755 16 N 5.516712 6.660252 6.870112 5.300309 7.543818 17 C 4.213961 5.602031 5.557866 4.071032 6.238709 18 C 3.928726 6.045441 5.169279 3.712297 5.888332 19 H 4.425169 6.822455 5.646292 3.907956 6.540644 20 H 2.905880 5.303679 4.099827 2.774370 4.849847 21 C 4.925927 6.854466 6.009826 4.942868 6.461387 22 H 4.864376 7.074320 5.773046 4.914592 6.175776 23 H 4.986992 6.430369 6.028190 5.247080 6.268645 24 C 6.356831 8.257709 7.481366 6.225194 7.986135 25 H 7.062085 8.874078 8.094022 7.045463 8.455387 26 H 6.576911 8.801773 7.682095 6.261558 8.327240 27 C 6.984090 8.498551 8.227728 6.818467 8.765510 28 H 7.142487 8.265201 8.365690 7.146898 8.755270 29 H 8.017584 9.589507 9.256650 7.786971 9.817992 30 C 6.523701 8.017938 7.854989 6.184236 8.572140 31 H 7.425837 8.708016 8.779034 7.054959 9.509909 32 H 6.386861 8.253288 7.699086 5.864277 8.555501 33 C 6.278968 6.765637 7.616867 6.148127 8.216436 34 H 7.228393 7.647552 8.555089 7.139823 9.079060 35 H 6.607192 7.133051 7.955302 6.313768 8.687433 36 C 5.805610 5.629022 7.049565 5.930270 7.467514 37 H 6.606755 6.022986 7.805670 6.734489 8.195611 38 H 5.959914 5.664024 7.138691 6.259713 7.373463 39 C 4.459664 4.336516 5.683062 4.593860 6.191787 40 H 4.329141 3.489205 5.391336 4.720369 5.697554 41 H 4.675884 4.606472 5.889362 4.595977 6.568254 42 C 5.171515 2.370002 4.736682 6.216790 3.927365 43 H 5.830902 3.332212 5.217183 6.932876 4.180401 44 H 5.711580 2.594277 5.497147 6.737959 4.754136 45 H 5.341637 2.658798 4.842319 6.251664 4.251347 46 H 2.560536 3.243431 2.074676 3.742366 1.094065 6 7 8 9 10 6 H 0.000000 7 C 2.153950 0.000000 8 H 2.628362 1.098082 0.000000 9 H 2.286691 1.098079 1.762278 0.000000 10 C 3.482471 1.533088 2.164724 2.132103 0.000000 11 H 3.624717 2.146700 3.059983 2.479501 1.102760 12 O 3.643990 3.422218 3.863736 4.369533 3.324582 13 H 5.354691 5.014275 5.364121 5.992593 4.601953 14 H 3.896344 2.640323 3.004430 3.631009 1.951073 15 N 6.390683 5.987147 6.315070 6.966716 5.443999 16 N 8.398544 8.236499 8.591137 9.184299 7.707389 17 C 7.077667 6.995530 7.360929 7.940729 6.581370 18 C 6.551145 6.928185 7.339603 7.803060 6.806230 19 H 7.130260 7.634099 7.938883 8.534759 7.630127 20 H 5.486445 5.950745 6.347651 6.819105 5.972384 21 C 7.032611 7.572248 8.155811 8.314344 7.417678 22 H 6.594183 7.428088 8.039542 8.087762 7.467911 23 H 6.907623 7.255347 7.935934 7.948853 6.934327 24 C 8.540665 9.091872 9.654833 9.842605 8.890193 25 H 8.947407 9.586821 10.235938 10.252467 9.384132 26 H 8.809362 9.516979 10.002651 10.288907 9.453868 27 C 9.451569 9.703810 10.223421 10.522859 9.299593 28 H 9.494551 9.585208 10.172807 10.367465 9.035291 29 H 10.473248 10.785727 11.299953 11.598993 10.394940 30 C 9.331925 9.416623 9.791855 10.336640 8.997529 31 H 10.309901 10.270956 10.612380 11.213086 9.762667 32 H 9.247017 9.491747 9.790645 10.432046 9.232489 33 C 9.165717 8.672900 8.991895 9.633146 7.921324 34 H 10.015437 9.551051 9.935498 10.471276 8.745741 35 H 9.641065 9.098648 9.295266 10.108955 8.386073 36 C 8.485569 7.712115 8.066346 8.637424 6.779723 37 H 9.247002 8.273031 8.569655 9.192329 7.222691 38 H 8.370277 7.640571 8.133662 8.481162 6.651787 39 C 7.225272 6.404414 6.663959 7.388441 5.574900 40 H 6.771037 5.705565 6.007749 6.644386 4.709503 41 H 7.593288 6.711835 6.796141 7.750110 5.958029 42 C 4.623050 2.521271 2.785529 2.664693 1.521456 43 H 4.668635 2.777863 3.160286 2.463044 2.167734 44 H 5.541782 3.473864 3.780154 3.680439 2.160876 45 H 4.897324 2.771265 2.584651 2.999712 2.163287 46 H 1.774169 2.180224 3.053594 2.653622 2.729015 11 12 13 14 15 11 H 0.000000 12 O 3.332124 0.000000 13 H 4.558932 1.723459 0.000000 14 H 2.276938 1.756149 2.727609 0.000000 15 N 5.369350 2.757058 1.037699 3.559130 0.000000 16 N 7.518836 4.886155 3.235072 5.859857 2.313397 17 C 6.417445 3.603422 2.026093 4.734227 1.318683 18 C 6.592679 3.557285 2.535500 5.086929 2.413626 19 H 7.509694 4.319422 3.325099 5.870008 3.141234 20 H 5.816373 2.668486 2.106691 4.326687 2.444778 21 C 6.986850 4.382914 3.591333 5.906061 3.475696 22 H 7.016870 4.479916 4.086790 6.115033 4.211179 23 H 6.388076 4.196526 3.444639 5.533642 3.337169 24 C 8.447699 5.847152 4.845164 7.322381 4.481295 25 H 8.834730 6.493970 5.639603 7.953037 5.339014 26 H 9.093155 6.268191 5.316986 7.841629 4.994445 27 C 8.891769 6.360092 5.028900 7.622510 4.373007 28 H 8.546836 6.346369 5.014132 7.444614 4.328522 29 H 9.977974 7.437272 6.102052 8.714520 5.420339 30 C 8.758899 6.005958 4.473017 7.170215 3.667382 31 H 9.547606 6.888398 5.269515 7.914941 4.361062 32 H 9.075807 6.078323 4.646400 7.371130 3.962862 33 C 7.766333 5.535653 3.828351 6.115677 2.793543 34 H 8.496362 6.419502 4.747789 7.009651 3.736883 35 H 8.360838 6.016420 4.303795 6.527357 3.288182 36 C 6.611386 4.890099 3.327495 5.102638 2.422224 37 H 7.112168 5.705532 4.222383 5.647131 3.373501 38 H 6.310198 4.895942 3.493786 5.130547 2.732778 39 C 5.570225 3.640352 2.152837 3.778750 1.456831 40 H 4.697483 3.383757 2.326977 3.076698 2.069405 41 H 6.139922 4.104908 2.701930 4.135520 2.093838 42 C 2.146246 4.785694 5.912655 3.220530 6.661424 43 H 2.480538 5.476725 6.734086 4.075297 7.525371 44 H 2.490551 5.132797 5.999788 3.475779 6.617079 45 H 3.064059 5.164602 6.267427 3.567648 7.011908 46 H 2.486846 2.364313 4.018024 2.741722 5.017695 16 17 18 19 20 16 N 0.000000 17 C 1.328549 0.000000 18 C 2.462239 1.503006 0.000000 19 H 2.759526 2.132241 1.096417 0.000000 20 H 3.323331 2.104968 1.091826 1.754335 0.000000 21 C 3.105561 2.536560 1.540609 2.179101 2.174395 22 H 4.143969 3.423402 2.139456 2.602827 2.347467 23 H 3.227915 2.664059 2.165421 3.067420 2.610257 24 C 3.251995 3.289057 2.580895 2.718207 3.488308 25 H 4.191924 4.233524 3.506915 3.734229 4.287908 26 H 3.726090 3.748668 2.827786 2.535330 3.690796 27 C 2.507343 3.151312 3.144060 3.266729 4.202627 28 H 2.637164 3.302841 3.568635 3.970968 4.541216 29 H 3.397059 4.179836 4.122245 4.062087 5.189080 30 C 1.470327 2.447014 2.873323 2.785306 3.934178 31 H 2.056897 3.285003 3.927141 3.788984 4.962533 32 H 2.104086 2.714679 2.766914 2.264525 3.777243 33 C 1.470742 2.441418 3.828993 4.181127 4.546191 34 H 2.077778 3.232850 4.465117 4.806068 5.295766 35 H 2.096406 3.017729 4.373379 4.511361 5.049043 36 C 2.468724 2.770022 4.232143 4.860509 4.663749 37 H 3.400813 3.816571 5.299253 5.873918 5.706830 38 H 2.806045 3.006198 4.292660 5.081960 4.720468 39 C 2.823652 2.445213 3.797250 4.444234 3.900178 40 H 3.797483 3.257358 4.439963 5.209994 4.341204 41 H 3.246973 2.977053 4.298056 4.730763 4.370784 42 C 8.915559 7.871344 8.231375 9.056722 7.437172 43 H 9.758694 8.683233 8.932298 9.781686 8.103561 44 H 8.787891 7.857490 8.387011 9.259404 7.701362 45 H 9.300215 8.255332 8.641602 9.379947 7.819785 46 H 7.016059 5.734333 5.357038 6.127037 4.382646 21 22 23 24 25 21 C 0.000000 22 H 1.094767 0.000000 23 H 1.097494 1.757768 0.000000 24 C 1.530526 2.148209 2.171349 0.000000 25 H 2.150137 2.444644 2.485340 1.095887 0.000000 26 H 2.150474 2.451518 3.065839 1.098908 1.758517 27 C 2.581899 3.502658 2.871051 1.530307 2.152461 28 H 2.884028 3.855105 2.740503 2.175584 2.486203 29 H 3.504174 4.289271 3.852221 2.149695 2.459731 30 C 3.108887 4.098492 3.510557 2.562751 3.492850 31 H 4.169522 5.168205 4.480527 3.479517 4.287402 32 H 3.241198 4.055905 3.926619 2.714333 3.736899 33 C 4.431612 5.491931 4.311620 4.538754 5.363973 34 H 4.753772 5.847284 4.565885 4.572726 5.256076 35 H 5.196390 6.221857 5.226041 5.251887 6.158037 36 C 4.837406 5.822407 4.437614 5.318236 6.050669 37 H 5.921420 6.913141 5.499338 6.331921 7.043614 38 H 4.570441 5.532175 3.953949 5.077205 5.647022 39 C 4.740957 5.565821 4.443627 5.570688 6.394176 40 H 5.273307 5.997728 4.817335 6.261127 6.993509 41 H 5.451784 6.256179 5.317225 6.213548 7.126305 42 C 8.853386 8.950157 8.313056 10.298717 10.785812 43 H 9.436174 9.441139 8.863875 10.904802 11.313206 44 H 8.971574 9.181151 8.344959 10.352824 10.829723 45 H 9.414267 9.521000 8.964375 10.856971 11.421909 46 H 5.726764 5.440987 5.421569 7.255763 7.639876 26 27 28 29 30 26 H 0.000000 27 C 2.150103 0.000000 28 H 3.068060 1.097638 0.000000 29 H 2.442546 1.095848 1.761616 0.000000 30 C 2.823750 1.529874 2.150060 2.137254 0.000000 31 H 3.697905 2.166905 2.586132 2.358056 1.091203 32 H 2.546337 2.176470 3.060914 2.598962 1.095017 33 C 5.095443 3.508266 3.306360 4.235644 2.505041 34 H 5.198425 3.296727 2.916611 3.833838 2.576053 35 H 5.634796 4.203860 4.189510 4.807958 2.923857 36 C 6.021042 4.524148 4.088774 5.387491 3.787005 37 H 7.025480 5.414296 4.929515 6.183748 4.619318 38 H 5.929548 4.358448 3.707203 5.245474 3.996893 39 C 6.156803 5.131051 4.897412 6.109842 4.292892 40 H 6.919348 5.938834 5.593348 6.953679 5.261889 41 H 6.659009 5.721118 5.624986 6.636078 4.645125 42 C 10.899412 10.612697 10.278273 11.706247 10.267097 43 H 11.518078 11.309515 10.954243 12.400447 11.070344 44 H 11.028457 10.528074 10.101775 11.609574 10.179066 45 H 11.387973 11.146150 10.879532 12.238860 10.671184 46 H 7.690240 8.054637 7.971522 9.105765 8.008743 31 32 33 34 35 31 H 0.000000 32 H 1.752498 0.000000 33 C 2.462563 3.271202 0.000000 34 H 2.234004 3.530731 1.092721 0.000000 35 H 2.654755 3.436952 1.096034 1.771606 0.000000 36 C 3.930392 4.538175 1.520916 2.157367 2.172780 37 H 4.554394 5.378144 2.146263 2.548411 2.438108 38 H 4.238837 4.869002 2.154652 2.421357 3.067065 39 C 4.686193 4.761929 2.485221 3.432981 2.836998 40 H 5.695374 5.759197 3.446046 4.280527 3.856914 41 H 4.922084 4.955283 2.806513 3.832851 2.721059 42 C 10.960488 10.552907 8.949678 9.751834 9.364039 43 H 11.804288 11.360405 9.852418 10.619231 10.324846 44 H 10.795966 10.563959 8.658476 9.398403 9.086320 45 H 11.338690 10.885611 9.309160 10.176351 9.607067 46 H 8.964526 8.083051 7.714669 8.495754 8.301876 36 37 38 39 40 36 C 0.000000 37 H 1.092377 0.000000 38 H 1.095270 1.770621 0.000000 39 C 1.520552 2.159897 2.151138 0.000000 40 H 2.174059 2.572374 2.451314 1.091631 0.000000 41 H 2.169688 2.466573 3.065742 1.095841 1.771338 42 C 7.683214 7.948811 7.568233 6.538460 5.566962 43 H 8.587858 8.886524 8.384459 7.488912 6.516476 44 H 7.294832 7.443405 7.142911 6.286516 5.242636 45 H 8.081218 8.293980 8.104044 6.839438 5.915581 46 H 6.961439 7.743053 6.732909 5.826159 5.336346 41 42 43 44 45 41 H 0.000000 42 C 6.836153 0.000000 43 H 7.852129 1.094960 0.000000 44 H 6.616633 1.094796 1.775802 0.000000 45 H 6.967678 1.096633 1.777794 1.777785 0.000000 46 H 6.369144 4.155858 4.388786 4.812306 4.711233 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839712 -1.294660 0.970291 2 8 0 3.360012 1.394950 -0.017305 3 8 0 3.093754 -1.841332 0.857303 4 8 0 1.224527 -1.595131 2.003019 5 6 0 3.841176 -1.698790 -0.357987 6 1 0 4.382313 -2.644419 -0.443440 7 6 0 4.845431 -0.543093 -0.346223 8 1 0 5.251926 -0.426630 0.667178 9 1 0 5.682538 -0.844462 -0.989811 10 6 0 4.347571 0.812895 -0.859828 11 1 0 3.913421 0.658212 -1.861659 12 8 0 1.443509 -0.541615 0.025932 13 1 0 -0.059903 0.242454 0.334632 14 1 0 2.589752 0.788282 -0.013571 15 7 0 -0.941932 0.781172 0.427520 16 7 0 -3.254939 0.744863 0.405496 17 6 0 -2.082217 0.122010 0.362845 18 6 0 -2.011630 -1.370267 0.198062 19 1 0 -2.550081 -1.850534 1.023620 20 1 0 -0.963823 -1.660122 0.298899 21 6 0 -2.569015 -1.850831 -1.155399 22 1 0 -2.146424 -2.842043 -1.348864 23 1 0 -2.200250 -1.191770 -1.951731 24 6 0 -4.095385 -1.949191 -1.210425 25 1 0 -4.388153 -2.346665 -2.188826 26 1 0 -4.426939 -2.683733 -0.463352 27 6 0 -4.838185 -0.633892 -0.965320 28 1 0 -4.613976 0.091491 -1.758011 29 1 0 -5.916428 -0.825362 -1.005489 30 6 0 -4.526372 0.006598 0.388585 31 1 0 -5.296920 0.732783 0.652468 32 1 0 -4.519836 -0.745032 1.184872 33 6 0 -3.340738 2.212796 0.435376 34 1 0 -4.205581 2.501509 -0.166896 35 1 0 -3.523421 2.532122 1.467824 36 6 0 -2.076893 2.849242 -0.122134 37 1 0 -2.104682 3.926316 0.057940 38 1 0 -2.025482 2.686915 -1.204087 39 6 0 -0.857965 2.230897 0.544155 40 1 0 0.068495 2.549950 0.062974 41 1 0 -0.805821 2.508602 1.602941 42 6 0 5.488553 1.813101 -0.971962 43 1 0 6.254868 1.453592 -1.666549 44 1 0 5.115639 2.775416 -1.337290 45 1 0 5.955454 1.971377 0.007608 46 1 0 3.152738 -1.616352 -1.204294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666602 0.1503488 0.1314758 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3955029719 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3585868540 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373516013 A.U. after 7 cycles Convg = 0.9961D-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 6 -0.000033699 -0.000018065 0.000008488 2 8 -0.000006667 0.000005440 0.000010435 3 8 0.000022020 0.000011794 -0.000008865 4 8 0.000003321 0.000007981 -0.000010415 5 6 -0.000009728 0.000002096 0.000018421 6 1 0.000003036 0.000002946 0.000000814 7 6 -0.000005002 -0.000002204 0.000004452 8 1 0.000000242 0.000005549 0.000006475 9 1 -0.000001547 0.000004672 0.000004240 10 6 0.000000206 0.000002059 0.000006910 11 1 0.000003283 0.000000681 0.000006058 12 8 -0.000005389 0.000016497 0.000006985 13 1 0.000003465 0.000002534 0.000002825 14 1 0.000018881 -0.000012929 -0.000004978 15 7 -0.000006959 -0.000002105 0.000006190 16 7 -0.000003153 0.000000787 0.000006735 17 6 0.000006827 -0.000001459 -0.000006689 18 6 -0.000001000 -0.000000990 -0.000001043 19 1 -0.000001366 0.000000896 -0.000005535 20 1 -0.000003642 0.000000944 -0.000002908 21 6 -0.000002893 -0.000001389 -0.000006631 22 1 -0.000001304 -0.000001580 -0.000005664 23 1 0.000000935 -0.000002503 -0.000004778 24 6 0.000000697 -0.000002194 -0.000006908 25 1 0.000000506 -0.000002211 -0.000008550 26 1 -0.000002322 -0.000001229 -0.000008272 27 6 -0.000003175 -0.000003812 -0.000008651 28 1 0.000001972 -0.000002437 -0.000005865 29 1 0.000000468 -0.000002668 -0.000009364 30 6 0.000000061 -0.000002559 -0.000008539 31 1 -0.000000021 -0.000002129 -0.000002085 32 1 -0.000002179 0.000000327 -0.000006623 33 6 0.000001131 -0.000002094 -0.000006510 34 1 0.000001357 -0.000001931 -0.000002641 35 1 -0.000000157 -0.000000114 -0.000001700 36 6 0.000000652 -0.000001950 0.000001310 37 1 0.000003257 -0.000001646 0.000001767 38 1 0.000003126 -0.000002424 0.000000241 39 6 -0.000000249 0.000000754 -0.000001219 40 1 0.000001996 -0.000000380 0.000003842 41 1 -0.000000421 0.000001226 0.000002077 42 6 0.000003863 0.000000976 0.000007924 43 1 0.000001808 0.000000617 0.000009718 44 1 0.000003109 0.000000761 0.000010765 45 1 0.000001313 0.000002606 0.000008084 46 1 0.000003342 0.000000855 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033699 RMS 0.000006466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024039 RMS 0.000002577 Search for a local minimum. Step number 35 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -6.10D-08 DEPred=-3.77D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.16D-03 DXMaxT set to 8.72D-01 Eigenvalues --- 0.00015 0.00327 0.00433 0.00555 0.00565 Eigenvalues --- 0.00574 0.00631 0.00745 0.00807 0.00963 Eigenvalues --- 0.01057 0.01227 0.01327 0.01576 0.01728 Eigenvalues --- 0.01829 0.02381 0.02580 0.02695 0.02807 Eigenvalues --- 0.03041 0.03501 0.03675 0.03719 0.03876 Eigenvalues --- 0.04465 0.04558 0.04671 0.04735 0.04736 Eigenvalues --- 0.04771 0.04997 0.05059 0.05194 0.05248 Eigenvalues --- 0.05265 0.05645 0.05679 0.05721 0.05746 Eigenvalues --- 0.05916 0.06115 0.06148 0.06345 0.06733 Eigenvalues --- 0.07228 0.07441 0.07761 0.07873 0.08163 Eigenvalues --- 0.08517 0.08608 0.08733 0.09096 0.09123 Eigenvalues --- 0.09275 0.09316 0.09462 0.09679 0.09871 Eigenvalues --- 0.10751 0.12062 0.12156 0.12449 0.12573 Eigenvalues --- 0.12684 0.13779 0.14278 0.15985 0.16083 Eigenvalues --- 0.16095 0.16460 0.17045 0.17789 0.19262 Eigenvalues --- 0.19736 0.20055 0.20452 0.22126 0.22563 Eigenvalues --- 0.23445 0.23502 0.25541 0.26095 0.27425 Eigenvalues --- 0.27659 0.28815 0.28964 0.29106 0.29197 Eigenvalues --- 0.29774 0.29871 0.30387 0.31428 0.31796 Eigenvalues --- 0.33379 0.33749 0.33809 0.33907 0.33930 Eigenvalues --- 0.33937 0.33975 0.34071 0.34107 0.34132 Eigenvalues --- 0.34145 0.34151 0.34163 0.34200 0.34223 Eigenvalues --- 0.34249 0.34256 0.34285 0.34464 0.34507 Eigenvalues --- 0.34541 0.34610 0.34639 0.34761 0.34935 Eigenvalues --- 0.35255 0.36893 0.39780 0.41227 0.45736 Eigenvalues --- 0.48951 0.50692 0.53343 0.55986 0.62027 Eigenvalues --- 0.72366 0.874911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.56915 -0.56341 -0.20485 0.28890 -0.08979 Iteration 1 RMS(Cart)= 0.00018619 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59398 -0.00002 -0.00005 -0.00002 -0.00007 2.59391 R2 2.34148 0.00001 0.00000 0.00001 0.00001 2.34149 R3 2.40216 0.00001 0.00003 0.00000 0.00003 2.40219 R4 2.68840 0.00000 0.00001 -0.00001 0.00000 2.68840 R5 1.85286 0.00001 0.00002 0.00002 0.00004 1.85290 R6 2.70956 0.00001 0.00002 0.00001 0.00003 2.70959 R7 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R8 2.89338 0.00000 0.00000 0.00002 0.00002 2.89340 R9 2.06748 0.00000 0.00000 0.00000 0.00000 2.06749 R10 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 R11 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R12 2.89712 0.00000 0.00001 0.00000 0.00001 2.89712 R13 2.08391 0.00000 0.00000 0.00001 0.00000 2.08392 R14 2.87513 0.00000 0.00000 0.00000 0.00000 2.87514 R15 3.25687 0.00000 -0.00006 0.00006 0.00000 3.25686 R16 3.31864 -0.00002 -0.00029 -0.00016 -0.00045 3.31819 R17 1.96097 -0.00001 0.00000 -0.00001 -0.00001 1.96095 R18 2.49195 0.00000 0.00000 0.00000 0.00000 2.49195 R19 2.75301 0.00000 0.00001 0.00000 0.00001 2.75302 R20 2.51059 0.00000 0.00000 -0.00001 0.00000 2.51059 R21 2.77852 0.00000 0.00000 0.00001 0.00000 2.77852 R22 2.77930 0.00000 -0.00001 0.00000 -0.00001 2.77929 R23 2.84027 0.00000 0.00000 0.00001 0.00000 2.84027 R24 2.07193 0.00000 0.00000 0.00001 0.00000 2.07193 R25 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R26 2.91133 0.00000 0.00000 -0.00001 -0.00001 2.91132 R27 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R28 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R29 2.89227 0.00000 0.00000 0.00000 0.00000 2.89227 R30 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R31 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R32 2.89186 0.00000 0.00000 0.00000 0.00000 2.89186 R33 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R34 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R35 2.89104 0.00000 0.00001 -0.00001 0.00000 2.89104 R36 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R37 2.06928 0.00000 0.00000 0.00000 0.00000 2.06929 R38 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R39 2.07120 0.00000 0.00000 0.00000 0.00000 2.07121 R40 2.87411 0.00000 0.00000 0.00000 0.00000 2.87412 R41 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R42 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R43 2.87343 0.00000 0.00000 0.00000 -0.00001 2.87342 R44 2.06288 0.00000 0.00000 0.00000 0.00000 2.06289 R45 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R46 2.06917 0.00000 0.00000 0.00001 0.00000 2.06918 R47 2.06887 0.00000 0.00000 0.00000 0.00001 2.06887 R48 2.07234 0.00000 0.00000 0.00000 0.00001 2.07234 A1 2.01044 0.00000 0.00002 0.00001 0.00003 2.01046 A2 2.04825 0.00000 0.00001 -0.00001 0.00000 2.04826 A3 2.22447 0.00000 -0.00003 0.00000 -0.00003 2.22444 A4 1.86966 0.00001 -0.00002 0.00000 -0.00002 1.86964 A5 2.10180 -0.00001 0.00001 -0.00003 -0.00001 2.10178 A6 1.81148 0.00000 -0.00003 -0.00004 -0.00007 1.81141 A7 1.99372 0.00000 0.00003 -0.00001 0.00002 1.99375 A8 1.91253 0.00000 -0.00001 -0.00001 -0.00003 1.91250 A9 1.90599 0.00000 -0.00001 0.00004 0.00003 1.90601 A10 1.89261 0.00000 0.00001 0.00000 0.00001 1.89262 A11 1.94098 0.00000 0.00001 0.00002 0.00003 1.94101 A12 1.90705 0.00000 0.00001 0.00000 0.00001 1.90706 A13 1.86331 0.00000 -0.00001 0.00003 0.00002 1.86332 A14 2.03985 0.00000 0.00003 -0.00003 0.00000 2.03985 A15 1.86273 0.00000 -0.00001 0.00000 -0.00001 1.86272 A16 1.91302 0.00000 -0.00003 0.00000 -0.00003 1.91299 A17 1.86916 0.00000 0.00001 0.00000 0.00001 1.86917 A18 1.97023 0.00000 -0.00001 -0.00001 -0.00002 1.97021 A19 1.89876 0.00000 0.00000 0.00000 -0.00001 1.89876 A20 1.87052 0.00000 0.00000 0.00000 0.00001 1.87053 A21 1.88403 0.00000 0.00001 0.00000 0.00001 1.88404 A22 1.94187 0.00000 -0.00001 0.00001 0.00000 1.94187 A23 1.89705 0.00000 0.00000 0.00000 0.00001 1.89706 A24 1.99142 0.00000 0.00007 0.00008 0.00015 1.99157 A25 3.02906 0.00001 0.00009 -0.00001 0.00008 3.02915 A26 2.06134 0.00000 0.00002 -0.00003 -0.00001 2.06133 A27 2.06552 0.00000 -0.00004 0.00003 -0.00001 2.06551 A28 2.15459 0.00000 0.00001 0.00001 0.00002 2.15461 A29 2.12649 0.00000 0.00000 0.00000 -0.00001 2.12649 A30 2.11773 0.00000 -0.00001 0.00000 -0.00001 2.11772 A31 2.03861 0.00000 0.00002 0.00001 0.00002 2.03864 A32 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 A33 2.04999 0.00000 0.00000 0.00000 -0.00001 2.04998 A34 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A35 1.90635 0.00000 -0.00001 0.00000 -0.00001 1.90634 A36 1.87395 0.00000 0.00000 0.00000 0.00000 1.87394 A37 1.97038 0.00000 0.00000 0.00001 0.00001 1.97038 A38 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A39 1.92536 0.00000 0.00000 -0.00001 -0.00001 1.92535 A40 1.92361 0.00000 0.00003 -0.00001 0.00002 1.92362 A41 1.87341 0.00000 0.00001 0.00000 0.00001 1.87342 A42 1.90558 0.00000 0.00002 -0.00001 0.00001 1.90559 A43 1.99593 0.00000 -0.00002 -0.00001 -0.00003 1.99590 A44 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A45 1.89697 0.00000 0.00000 0.00001 0.00001 1.89698 A46 1.92581 0.00000 0.00000 0.00000 0.00001 1.92581 A47 1.89846 0.00000 0.00001 0.00000 0.00001 1.89847 A48 1.89590 0.00000 -0.00001 0.00000 0.00000 1.89590 A49 2.00764 0.00000 0.00001 0.00000 0.00000 2.00764 A50 1.85867 0.00000 0.00000 0.00000 0.00000 1.85867 A51 1.90187 0.00000 -0.00001 0.00000 -0.00001 1.90186 A52 1.89566 0.00000 0.00000 0.00001 0.00000 1.89566 A53 1.93177 0.00000 0.00000 0.00001 0.00001 1.93178 A54 1.89816 0.00000 -0.00001 0.00000 -0.00001 1.89816 A55 1.98520 0.00000 0.00002 0.00001 0.00004 1.98524 A56 1.86500 0.00000 0.00000 0.00000 0.00000 1.86500 A57 1.89738 0.00000 -0.00001 0.00000 -0.00001 1.89737 A58 1.88192 0.00000 -0.00001 -0.00002 -0.00003 1.88189 A59 1.97864 0.00000 0.00001 0.00000 0.00001 1.97865 A60 1.84803 0.00000 0.00001 0.00000 0.00000 1.84803 A61 1.90829 0.00000 0.00000 0.00001 0.00001 1.90831 A62 1.92698 0.00000 -0.00002 -0.00001 -0.00004 1.92694 A63 1.93627 0.00000 0.00001 0.00000 0.00001 1.93628 A64 1.85997 0.00000 0.00000 0.00001 0.00001 1.85998 A65 1.87411 0.00000 0.00000 0.00000 0.00001 1.87412 A66 1.89616 0.00000 0.00001 0.00000 0.00001 1.89616 A67 1.94093 0.00000 0.00000 -0.00001 -0.00001 1.94092 A68 1.88630 0.00000 0.00000 0.00000 0.00000 1.88630 A69 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A70 1.94108 0.00000 -0.00001 0.00001 0.00000 1.94108 A71 1.90820 0.00000 0.00000 0.00000 0.00000 1.90819 A72 1.91675 0.00000 -0.00001 0.00000 -0.00001 1.91674 A73 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A74 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A75 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A76 1.91236 0.00000 0.00001 0.00000 0.00001 1.91237 A77 1.90011 0.00000 0.00001 -0.00001 0.00000 1.90011 A78 1.88018 0.00000 -0.00001 0.00001 0.00000 1.88018 A79 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 A80 1.94802 0.00000 0.00001 -0.00001 0.00000 1.94802 A81 1.93742 0.00000 0.00000 0.00001 0.00001 1.93743 A82 1.88750 0.00000 -0.00001 0.00000 0.00000 1.88750 A83 1.93451 0.00000 0.00000 0.00000 0.00000 1.93451 A84 1.92517 0.00000 0.00000 0.00000 0.00001 1.92517 A85 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A86 1.89158 0.00000 0.00000 0.00000 -0.00001 1.89157 A87 1.89236 0.00000 0.00001 0.00000 0.00000 1.89237 A88 1.89255 0.00000 0.00000 0.00001 0.00000 1.89256 D1 3.01270 0.00000 0.00022 0.00002 0.00024 3.01294 D2 -0.13600 0.00000 0.00026 0.00000 0.00027 -0.13574 D3 -3.02474 0.00000 -0.00045 0.00022 -0.00023 -3.02498 D4 0.10875 0.00000 -0.00041 0.00020 -0.00021 0.10854 D5 -1.08905 0.00000 0.00005 0.00012 0.00017 -1.08888 D6 1.00180 0.00000 0.00006 0.00011 0.00017 1.00197 D7 3.05002 0.00000 0.00006 0.00012 0.00018 3.05020 D8 -2.52388 0.00000 -0.00037 0.00002 -0.00035 -2.52423 D9 1.68568 0.00000 -0.00036 0.00001 -0.00035 1.68533 D10 -0.50531 0.00000 -0.00038 0.00000 -0.00038 -0.50568 D11 0.59244 0.00000 -0.00017 -0.00016 -0.00033 0.59211 D12 2.60072 0.00000 -0.00018 -0.00015 -0.00033 2.60039 D13 -1.59178 0.00000 -0.00016 -0.00014 -0.00030 -1.59208 D14 -1.42682 0.00000 -0.00015 -0.00013 -0.00028 -1.42710 D15 0.58146 0.00000 -0.00016 -0.00012 -0.00027 0.58118 D16 2.67214 0.00000 -0.00014 -0.00011 -0.00025 2.67190 D17 2.76837 0.00000 -0.00016 -0.00017 -0.00033 2.76804 D18 -1.50654 0.00000 -0.00017 -0.00016 -0.00032 -1.50686 D19 0.58415 0.00000 -0.00015 -0.00015 -0.00029 0.58385 D20 1.17381 0.00000 0.00020 0.00002 0.00022 1.17402 D21 -0.92551 0.00000 0.00020 0.00003 0.00023 -0.92528 D22 -3.00555 0.00000 0.00019 0.00002 0.00021 -3.00534 D23 -1.00741 0.00000 0.00019 0.00004 0.00023 -1.00718 D24 -3.10672 0.00000 0.00018 0.00005 0.00024 -3.10648 D25 1.09642 0.00000 0.00018 0.00004 0.00022 1.09664 D26 -3.02182 0.00000 0.00021 0.00004 0.00025 -3.02157 D27 1.16206 0.00000 0.00020 0.00005 0.00026 1.16231 D28 -0.91799 0.00000 0.00020 0.00004 0.00024 -0.91775 D29 -3.07264 0.00000 -0.00004 0.00001 -0.00004 -3.07268 D30 -0.97759 0.00000 -0.00004 0.00000 -0.00004 -0.97764 D31 1.11358 0.00000 -0.00005 0.00001 -0.00004 1.11354 D32 1.04895 0.00000 -0.00003 0.00001 -0.00002 1.04894 D33 -3.13918 0.00000 -0.00003 0.00001 -0.00002 -3.13920 D34 -1.04801 0.00000 -0.00004 0.00002 -0.00002 -1.04803 D35 -1.02330 0.00000 -0.00004 0.00001 -0.00004 -1.02334 D36 1.07175 0.00000 -0.00004 0.00000 -0.00004 1.07171 D37 -3.12026 0.00000 -0.00005 0.00001 -0.00004 -3.12030 D38 2.93013 0.00000 -0.00029 0.00005 -0.00023 2.92990 D39 2.09987 0.00000 0.00065 -0.00010 0.00055 2.10042 D40 -0.98057 0.00000 0.00062 -0.00021 0.00041 -0.98017 D41 -3.08178 0.00000 -0.00004 -0.00006 -0.00010 -3.08188 D42 0.02983 0.00000 -0.00007 -0.00001 -0.00009 0.02975 D43 -0.00469 0.00000 0.00000 0.00006 0.00006 -0.00463 D44 3.10692 0.00000 -0.00004 0.00011 0.00007 3.10699 D45 2.56845 0.00000 0.00011 0.00010 0.00021 2.56867 D46 0.45327 0.00000 0.00011 0.00011 0.00022 0.45348 D47 -1.59470 0.00000 0.00012 0.00010 0.00022 -1.59448 D48 -0.50849 0.00000 0.00007 -0.00002 0.00006 -0.50843 D49 -2.62368 0.00000 0.00007 -0.00001 0.00006 -2.62361 D50 1.61155 0.00000 0.00008 -0.00002 0.00007 1.61161 D51 -3.09732 0.00000 0.00000 0.00004 0.00004 -3.09728 D52 0.07521 0.00000 0.00004 0.00000 0.00003 0.07525 D53 0.07353 0.00000 -0.00010 -0.00009 -0.00019 0.07334 D54 -3.03712 0.00000 -0.00007 -0.00013 -0.00020 -3.03732 D55 -1.23902 0.00000 0.00000 0.00002 0.00002 -1.23901 D56 2.92899 0.00000 0.00002 0.00004 0.00006 2.92904 D57 0.93128 0.00000 0.00001 0.00003 0.00004 0.93132 D58 1.87457 0.00000 0.00009 0.00014 0.00024 1.87481 D59 -0.24060 0.00000 0.00012 0.00016 0.00028 -0.24032 D60 -2.23831 0.00000 0.00011 0.00015 0.00026 -2.23805 D61 2.49271 0.00000 0.00012 0.00006 0.00018 2.49289 D62 -1.75434 0.00000 0.00012 0.00006 0.00018 -1.75416 D63 0.38755 0.00000 0.00012 0.00007 0.00018 0.38774 D64 -0.62104 0.00000 0.00002 -0.00006 -0.00004 -0.62108 D65 1.41509 0.00000 0.00002 -0.00006 -0.00004 1.41506 D66 -2.72619 0.00000 0.00002 -0.00005 -0.00004 -2.72623 D67 2.14466 0.00000 0.00005 -0.00005 0.00001 2.14466 D68 0.13395 0.00000 0.00007 -0.00005 0.00002 0.13397 D69 -1.98967 0.00000 0.00004 -0.00004 -0.00001 -1.98968 D70 -1.02656 0.00000 0.00002 0.00000 0.00002 -1.02654 D71 -3.03727 0.00000 0.00004 -0.00001 0.00003 -3.03724 D72 1.12230 0.00000 0.00000 0.00000 0.00000 1.12230 D73 2.77366 0.00000 -0.00003 0.00000 -0.00003 2.77364 D74 0.76324 0.00000 -0.00003 0.00000 -0.00003 0.76321 D75 -1.40375 0.00000 -0.00004 0.00001 -0.00003 -1.40377 D76 -1.37126 0.00000 -0.00005 0.00001 -0.00004 -1.37131 D77 2.90150 0.00000 -0.00006 0.00001 -0.00005 2.90145 D78 0.73451 0.00000 -0.00006 0.00002 -0.00004 0.73447 D79 0.67832 0.00000 -0.00004 0.00000 -0.00004 0.67828 D80 -1.33210 0.00000 -0.00005 0.00000 -0.00005 -1.33215 D81 2.78410 0.00000 -0.00005 0.00001 -0.00004 2.78405 D82 -3.09057 0.00000 0.00001 -0.00001 -0.00001 -3.09057 D83 -1.07415 0.00000 0.00001 -0.00001 0.00000 -1.07416 D84 1.05420 0.00000 0.00000 0.00000 0.00000 1.05420 D85 -0.99791 0.00000 0.00000 -0.00001 -0.00001 -0.99792 D86 1.01850 0.00000 0.00000 -0.00001 -0.00001 1.01850 D87 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D88 1.03647 0.00000 0.00000 0.00000 0.00000 1.03646 D89 3.05288 0.00000 0.00000 0.00001 0.00000 3.05288 D90 -1.10195 0.00000 -0.00001 0.00001 0.00000 -1.10195 D91 1.11958 0.00000 0.00005 -0.00001 0.00004 1.11963 D92 -3.11983 0.00000 0.00004 0.00000 0.00004 -3.11979 D93 -1.02246 0.00000 0.00004 -0.00002 0.00003 -1.02244 D94 -1.01700 0.00000 0.00004 0.00000 0.00004 -1.01696 D95 1.02677 0.00000 0.00003 0.00001 0.00004 1.02681 D96 3.12414 0.00000 0.00003 -0.00001 0.00002 3.12416 D97 -3.03512 0.00000 0.00004 0.00000 0.00004 -3.03507 D98 -0.99134 0.00000 0.00004 0.00000 0.00004 -0.99130 D99 1.10603 0.00000 0.00004 -0.00001 0.00002 1.10605 D100 1.39612 0.00000 -0.00005 0.00000 -0.00005 1.39607 D101 -2.81690 0.00000 -0.00006 -0.00001 -0.00007 -2.81697 D102 -0.75892 0.00000 -0.00007 -0.00001 -0.00007 -0.75899 D103 -0.76469 0.00000 -0.00006 -0.00001 -0.00007 -0.76477 D104 1.30547 0.00000 -0.00007 -0.00002 -0.00009 1.30538 D105 -2.91973 0.00000 -0.00008 -0.00002 -0.00010 -2.91983 D106 -2.78056 0.00000 -0.00005 0.00000 -0.00005 -2.78061 D107 -0.71040 0.00000 -0.00006 -0.00001 -0.00007 -0.71047 D108 1.34759 0.00000 -0.00007 -0.00001 -0.00008 1.34751 D109 -2.98677 0.00000 -0.00005 -0.00002 -0.00007 -2.98684 D110 1.22969 0.00000 -0.00004 -0.00003 -0.00006 1.22963 D111 -0.87193 0.00000 -0.00004 -0.00003 -0.00007 -0.87200 D112 1.22039 0.00000 -0.00005 -0.00002 -0.00007 1.22032 D113 -0.84633 0.00000 -0.00005 -0.00002 -0.00007 -0.84640 D114 -2.94796 0.00000 -0.00005 -0.00002 -0.00007 -2.94803 D115 -0.87096 0.00000 -0.00004 -0.00002 -0.00007 -0.87103 D116 -2.93769 0.00000 -0.00004 -0.00003 -0.00006 -2.93775 D117 1.24387 0.00000 -0.00004 -0.00003 -0.00007 1.24380 D118 0.91528 0.00000 -0.00005 0.00000 -0.00005 0.91523 D119 2.98843 0.00000 -0.00006 0.00000 -0.00005 2.98838 D120 -1.18765 0.00000 -0.00006 0.00001 -0.00005 -1.18770 D121 3.01846 0.00000 -0.00005 0.00000 -0.00005 3.01841 D122 -1.19157 0.00000 -0.00005 0.00000 -0.00006 -1.19162 D123 0.91554 0.00000 -0.00005 0.00000 -0.00005 0.91548 D124 -1.18901 0.00000 -0.00004 0.00000 -0.00005 -1.18906 D125 0.88414 0.00000 -0.00005 0.00000 -0.00005 0.88409 D126 2.99125 0.00000 -0.00005 0.00000 -0.00005 2.99120 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-8.291560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3727 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2391 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2712 -DE/DX = 0.0 ! ! R4 R(2,10) 1.4226 -DE/DX = 0.0 ! ! R5 R(2,14) 0.9805 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4338 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5311 -DE/DX = 0.0 ! ! R9 R(5,46) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0981 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5331 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1028 -DE/DX = 0.0 ! ! R14 R(10,42) 1.5215 -DE/DX = 0.0 ! ! R15 R(12,13) 1.7235 -DE/DX = 0.0 ! ! R16 R(12,14) 1.7561 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0377 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3187 -DE/DX = 0.0 ! ! R19 R(15,39) 1.4568 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3285 -DE/DX = 0.0 ! ! R21 R(16,30) 1.4703 -DE/DX = 0.0 ! ! R22 R(16,33) 1.4707 -DE/DX = 0.0 ! ! R23 R(17,18) 1.503 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0964 -DE/DX = 0.0 ! ! R25 R(18,20) 1.0918 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5406 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0975 -DE/DX = 0.0 ! ! R29 R(21,24) 1.5305 -DE/DX = 0.0 ! ! R30 R(24,25) 1.0959 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0989 -DE/DX = 0.0 ! ! R32 R(24,27) 1.5303 -DE/DX = 0.0 ! ! R33 R(27,28) 1.0976 -DE/DX = 0.0 ! ! R34 R(27,29) 1.0958 -DE/DX = 0.0 ! ! R35 R(27,30) 1.5299 -DE/DX = 0.0 ! ! R36 R(30,31) 1.0912 -DE/DX = 0.0 ! ! R37 R(30,32) 1.095 -DE/DX = 0.0 ! ! R38 R(33,34) 1.0927 -DE/DX = 0.0 ! ! R39 R(33,35) 1.096 -DE/DX = 0.0 ! ! R40 R(33,36) 1.5209 -DE/DX = 0.0 ! ! R41 R(36,37) 1.0924 -DE/DX = 0.0 ! ! R42 R(36,38) 1.0953 -DE/DX = 0.0 ! ! R43 R(36,39) 1.5206 -DE/DX = 0.0 ! ! R44 R(39,40) 1.0916 -DE/DX = 0.0 ! ! R45 R(39,41) 1.0958 -DE/DX = 0.0 ! ! R46 R(42,43) 1.095 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0948 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0966 -DE/DX = 0.0 ! ! A1 A(3,1,4) 115.1895 -DE/DX = 0.0 ! ! A2 A(3,1,12) 117.3563 -DE/DX = 0.0 ! ! A3 A(4,1,12) 127.4527 -DE/DX = 0.0 ! ! A4 A(10,2,14) 107.1239 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.4242 -DE/DX = 0.0 ! ! A6 A(3,5,6) 103.7901 -DE/DX = 0.0 ! ! A7 A(3,5,7) 114.2318 -DE/DX = 0.0 ! ! A8 A(3,5,46) 109.5798 -DE/DX = 0.0 ! ! A9 A(6,5,7) 109.2049 -DE/DX = 0.0 ! ! A10 A(6,5,46) 108.4387 -DE/DX = 0.0 ! ! A11 A(7,5,46) 111.2102 -DE/DX = 0.0 ! ! A12 A(5,7,8) 109.2658 -DE/DX = 0.0 ! ! A13 A(5,7,9) 106.7596 -DE/DX = 0.0 ! ! A14 A(5,7,10) 116.8748 -DE/DX = 0.0 ! ! A15 A(8,7,9) 106.7266 -DE/DX = 0.0 ! ! A16 A(8,7,10) 109.6081 -DE/DX = 0.0 ! ! A17 A(9,7,10) 107.0951 -DE/DX = 0.0 ! ! A18 A(2,10,7) 112.886 -DE/DX = 0.0 ! ! A19 A(2,10,11) 108.7912 -DE/DX = 0.0 ! ! A20 A(2,10,42) 107.1731 -DE/DX = 0.0 ! ! A21 A(7,10,11) 107.9469 -DE/DX = 0.0 ! ! A22 A(7,10,42) 111.261 -DE/DX = 0.0 ! ! A23 A(11,10,42) 108.6931 -DE/DX = 0.0 ! ! A24 A(1,12,13) 114.1 -DE/DX = 0.0 ! ! A25 A(12,13,15) 173.5524 -DE/DX = 0.0 ! ! A26 A(13,15,17) 118.1059 -DE/DX = 0.0 ! ! A27 A(13,15,39) 118.3457 -DE/DX = 0.0 ! ! A28 A(17,15,39) 123.4488 -DE/DX = 0.0 ! ! A29 A(17,16,30) 121.839 -DE/DX = 0.0 ! ! A30 A(17,16,33) 121.3372 -DE/DX = 0.0 ! ! A31 A(30,16,33) 116.8039 -DE/DX = 0.0 ! ! A32 A(15,17,16) 121.8279 -DE/DX = 0.0 ! ! A33 A(15,17,18) 117.4557 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.6938 -DE/DX = 0.0 ! ! A35 A(17,18,19) 109.2257 -DE/DX = 0.0 ! ! A36 A(17,18,20) 107.3692 -DE/DX = 0.0 ! ! A37 A(17,18,21) 112.8942 -DE/DX = 0.0 ! ! A38 A(19,18,20) 106.5871 -DE/DX = 0.0 ! ! A39 A(19,18,21) 110.3149 -DE/DX = 0.0 ! ! A40 A(20,18,21) 110.2145 -DE/DX = 0.0 ! ! A41 A(18,21,22) 107.3387 -DE/DX = 0.0 ! ! A42 A(18,21,23) 109.1817 -DE/DX = 0.0 ! ! A43 A(18,21,24) 114.3584 -DE/DX = 0.0 ! ! A44 A(22,21,23) 106.6058 -DE/DX = 0.0 ! ! A45 A(22,21,24) 108.6884 -DE/DX = 0.0 ! ! A46 A(23,21,24) 110.3406 -DE/DX = 0.0 ! ! A47 A(21,24,25) 108.7738 -DE/DX = 0.0 ! ! A48 A(21,24,26) 108.6272 -DE/DX = 0.0 ! ! A49 A(21,24,27) 115.0292 -DE/DX = 0.0 ! ! A50 A(25,24,26) 106.4937 -DE/DX = 0.0 ! ! A51 A(25,24,27) 108.9692 -DE/DX = 0.0 ! ! A52 A(26,24,27) 108.6133 -DE/DX = 0.0 ! ! A53 A(24,27,28) 110.6825 -DE/DX = 0.0 ! ! A54 A(24,27,29) 108.7567 -DE/DX = 0.0 ! ! A55 A(24,27,30) 113.7438 -DE/DX = 0.0 ! ! A56 A(28,27,29) 106.8567 -DE/DX = 0.0 ! ! A57 A(28,27,30) 108.7118 -DE/DX = 0.0 ! ! A58 A(29,27,30) 107.8262 -DE/DX = 0.0 ! ! A59 A(16,30,27) 113.3679 -DE/DX = 0.0 ! ! A60 A(16,30,31) 105.8842 -DE/DX = 0.0 ! ! A61 A(16,30,32) 109.3372 -DE/DX = 0.0 ! ! A62 A(27,30,31) 110.4078 -DE/DX = 0.0 ! ! A63 A(27,30,32) 110.9404 -DE/DX = 0.0 ! ! A64 A(31,30,32) 106.5683 -DE/DX = 0.0 ! ! A65 A(16,33,34) 107.3786 -DE/DX = 0.0 ! ! A66 A(16,33,35) 108.6419 -DE/DX = 0.0 ! ! A67 A(16,33,36) 111.207 -DE/DX = 0.0 ! ! A68 A(34,33,35) 108.0771 -DE/DX = 0.0 ! ! A69 A(34,33,36) 110.1868 -DE/DX = 0.0 ! ! A70 A(35,33,36) 111.2158 -DE/DX = 0.0 ! ! A71 A(33,36,37) 109.3316 -DE/DX = 0.0 ! ! A72 A(33,36,38) 109.8215 -DE/DX = 0.0 ! ! A73 A(33,36,39) 109.5936 -DE/DX = 0.0 ! ! A74 A(37,36,38) 108.0693 -DE/DX = 0.0 ! ! A75 A(37,36,39) 110.4336 -DE/DX = 0.0 ! ! A76 A(38,36,39) 109.5703 -DE/DX = 0.0 ! ! A77 A(15,39,36) 108.868 -DE/DX = 0.0 ! ! A78 A(15,39,40) 107.7264 -DE/DX = 0.0 ! ! A79 A(15,39,41) 109.407 -DE/DX = 0.0 ! ! A80 A(36,39,40) 111.6132 -DE/DX = 0.0 ! ! A81 A(36,39,41) 111.0058 -DE/DX = 0.0 ! ! A82 A(40,39,41) 108.1457 -DE/DX = 0.0 ! ! A83 A(10,42,43) 110.8393 -DE/DX = 0.0 ! ! A84 A(10,42,44) 110.3039 -DE/DX = 0.0 ! ! A85 A(10,42,45) 110.3856 -DE/DX = 0.0 ! ! A86 A(43,42,44) 108.3795 -DE/DX = 0.0 ! ! A87 A(43,42,45) 108.4243 -DE/DX = 0.0 ! ! A88 A(44,42,45) 108.4354 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) 172.615 -DE/DX = 0.0 ! ! D2 D(12,1,3,5) -7.7923 -DE/DX = 0.0 ! ! D3 D(3,1,12,13) -173.3051 -DE/DX = 0.0 ! ! D4 D(4,1,12,13) 6.2307 -DE/DX = 0.0 ! ! D5 D(14,2,10,7) -62.3979 -DE/DX = 0.0 ! ! D6 D(14,2,10,11) 57.399 -DE/DX = 0.0 ! ! D7 D(14,2,10,42) 174.7535 -DE/DX = 0.0 ! ! D8 D(1,3,5,6) -144.6078 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 96.5822 -DE/DX = 0.0 ! ! D10 D(1,3,5,46) -28.9518 -DE/DX = 0.0 ! ! D11 D(3,5,7,8) 33.9441 -DE/DX = 0.0 ! ! D12 D(3,5,7,9) 149.0101 -DE/DX = 0.0 ! ! D13 D(3,5,7,10) -91.2023 -DE/DX = 0.0 ! ! D14 D(6,5,7,8) -81.751 -DE/DX = 0.0 ! ! D15 D(6,5,7,9) 33.3151 -DE/DX = 0.0 ! ! D16 D(6,5,7,10) 153.1026 -DE/DX = 0.0 ! ! D17 D(46,5,7,8) 158.6156 -DE/DX = 0.0 ! ! D18 D(46,5,7,9) -86.3183 -DE/DX = 0.0 ! ! D19 D(46,5,7,10) 33.4692 -DE/DX = 0.0 ! ! D20 D(5,7,10,2) 67.2542 -DE/DX = 0.0 ! ! D21 D(5,7,10,11) -53.0276 -DE/DX = 0.0 ! ! D22 D(5,7,10,42) -172.2055 -DE/DX = 0.0 ! ! D23 D(8,7,10,2) -57.7201 -DE/DX = 0.0 ! ! D24 D(8,7,10,11) -178.0019 -DE/DX = 0.0 ! ! D25 D(8,7,10,42) 62.8202 -DE/DX = 0.0 ! ! D26 D(9,7,10,2) -173.1373 -DE/DX = 0.0 ! ! D27 D(9,7,10,11) 66.5809 -DE/DX = 0.0 ! ! D28 D(9,7,10,42) -52.597 -DE/DX = 0.0 ! ! D29 D(2,10,42,43) -176.0494 -DE/DX = 0.0 ! ! D30 D(2,10,42,44) -56.0119 -DE/DX = 0.0 ! ! D31 D(2,10,42,45) 63.8034 -DE/DX = 0.0 ! ! D32 D(7,10,42,43) 60.1006 -DE/DX = 0.0 ! ! D33 D(7,10,42,44) -179.8619 -DE/DX = 0.0 ! ! D34 D(7,10,42,45) -60.0466 -DE/DX = 0.0 ! ! D35 D(11,10,42,43) -58.6308 -DE/DX = 0.0 ! ! D36 D(11,10,42,44) 61.4068 -DE/DX = 0.0 ! ! D37 D(11,10,42,45) -178.7779 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) 167.884 -DE/DX = 0.0 ! ! D39 D(12,13,15,17) 120.3137 -DE/DX = 0.0 ! ! D40 D(12,13,15,39) -56.1826 -DE/DX = 0.0 ! ! D41 D(13,15,17,16) -176.5728 -DE/DX = 0.0 ! ! D42 D(13,15,17,18) 1.7094 -DE/DX = 0.0 ! ! D43 D(39,15,17,16) -0.2688 -DE/DX = 0.0 ! ! D44 D(39,15,17,18) 178.0134 -DE/DX = 0.0 ! ! D45 D(13,15,39,36) 147.1615 -DE/DX = 0.0 ! ! D46 D(13,15,39,40) 25.9702 -DE/DX = 0.0 ! ! D47 D(13,15,39,41) -91.3695 -DE/DX = 0.0 ! ! D48 D(17,15,39,36) -29.1342 -DE/DX = 0.0 ! ! D49 D(17,15,39,40) -150.3255 -DE/DX = 0.0 ! ! D50 D(17,15,39,41) 92.3347 -DE/DX = 0.0 ! ! D51 D(30,16,17,15) -177.4633 -DE/DX = 0.0 ! ! D52 D(30,16,17,18) 4.3094 -DE/DX = 0.0 ! ! D53 D(33,16,17,15) 4.2129 -DE/DX = 0.0 ! ! D54 D(33,16,17,18) -174.0144 -DE/DX = 0.0 ! ! D55 D(17,16,30,27) -70.9908 -DE/DX = 0.0 ! ! D56 D(17,16,30,31) 167.8186 -DE/DX = 0.0 ! ! D57 D(17,16,30,32) 53.3582 -DE/DX = 0.0 ! ! D58 D(33,16,30,27) 107.4052 -DE/DX = 0.0 ! ! D59 D(33,16,30,31) -13.7855 -DE/DX = 0.0 ! ! D60 D(33,16,30,32) -128.2458 -DE/DX = 0.0 ! ! D61 D(17,16,33,34) 142.8217 -DE/DX = 0.0 ! ! D62 D(17,16,33,35) -100.5166 -DE/DX = 0.0 ! ! D63 D(17,16,33,36) 22.2052 -DE/DX = 0.0 ! ! D64 D(30,16,33,34) -35.5828 -DE/DX = 0.0 ! ! D65 D(30,16,33,35) 81.0789 -DE/DX = 0.0 ! ! D66 D(30,16,33,36) -156.1994 -DE/DX = 0.0 ! ! D67 D(15,17,18,19) 122.8797 -DE/DX = 0.0 ! ! D68 D(15,17,18,20) 7.6745 -DE/DX = 0.0 ! ! D69 D(15,17,18,21) -114.0 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) -58.8176 -DE/DX = 0.0 ! ! D71 D(16,17,18,20) -174.0227 -DE/DX = 0.0 ! ! D72 D(16,17,18,21) 64.3028 -DE/DX = 0.0 ! ! D73 D(17,18,21,22) 158.9191 -DE/DX = 0.0 ! ! D74 D(17,18,21,23) 43.7305 -DE/DX = 0.0 ! ! D75 D(17,18,21,24) -80.4287 -DE/DX = 0.0 ! ! D76 D(19,18,21,22) -78.5677 -DE/DX = 0.0 ! ! D77 D(19,18,21,23) 166.2438 -DE/DX = 0.0 ! ! D78 D(19,18,21,24) 42.0845 -DE/DX = 0.0 ! ! D79 D(20,18,21,22) 38.8647 -DE/DX = 0.0 ! ! D80 D(20,18,21,23) -76.3238 -DE/DX = 0.0 ! ! D81 D(20,18,21,24) 159.517 -DE/DX = 0.0 ! ! D82 D(18,21,24,25) -177.0764 -DE/DX = 0.0 ! ! D83 D(18,21,24,26) -61.5444 -DE/DX = 0.0 ! ! D84 D(18,21,24,27) 60.4014 -DE/DX = 0.0 ! ! D85 D(22,21,24,25) -57.176 -DE/DX = 0.0 ! ! D86 D(22,21,24,26) 58.3559 -DE/DX = 0.0 ! ! D87 D(22,21,24,27) -179.6983 -DE/DX = 0.0 ! ! D88 D(23,21,24,25) 59.3851 -DE/DX = 0.0 ! ! D89 D(23,21,24,26) 174.9171 -DE/DX = 0.0 ! ! D90 D(23,21,24,27) -63.1371 -DE/DX = 0.0 ! ! D91 D(21,24,27,28) 64.1474 -DE/DX = 0.0 ! ! D92 D(21,24,27,29) -178.753 -DE/DX = 0.0 ! ! D93 D(21,24,27,30) -58.5827 -DE/DX = 0.0 ! ! D94 D(25,24,27,28) -58.2699 -DE/DX = 0.0 ! ! D95 D(25,24,27,29) 58.8297 -DE/DX = 0.0 ! ! D96 D(25,24,27,30) 179.0 -DE/DX = 0.0 ! ! D97 D(26,24,27,28) -173.8993 -DE/DX = 0.0 ! ! D98 D(26,24,27,29) -56.7997 -DE/DX = 0.0 ! ! D99 D(26,24,27,30) 63.3706 -DE/DX = 0.0 ! ! D100 D(24,27,30,16) 79.9917 -DE/DX = 0.0 ! ! D101 D(24,27,30,31) -161.3967 -DE/DX = 0.0 ! ! D102 D(24,27,30,32) -43.4828 -DE/DX = 0.0 ! ! D103 D(28,27,30,16) -43.8138 -DE/DX = 0.0 ! ! D104 D(28,27,30,31) 74.7978 -DE/DX = 0.0 ! ! D105 D(28,27,30,32) -167.2882 -DE/DX = 0.0 ! ! D106 D(29,27,30,16) -159.3143 -DE/DX = 0.0 ! ! D107 D(29,27,30,31) -40.7028 -DE/DX = 0.0 ! ! D108 D(29,27,30,32) 77.2112 -DE/DX = 0.0 ! ! D109 D(16,33,36,37) -171.1291 -DE/DX = 0.0 ! ! D110 D(16,33,36,38) 70.4562 -DE/DX = 0.0 ! ! D111 D(16,33,36,39) -49.9579 -DE/DX = 0.0 ! ! D112 D(34,33,36,37) 69.9234 -DE/DX = 0.0 ! ! D113 D(34,33,36,38) -48.4913 -DE/DX = 0.0 ! ! D114 D(34,33,36,39) -168.9054 -DE/DX = 0.0 ! ! D115 D(35,33,36,37) -49.9025 -DE/DX = 0.0 ! ! D116 D(35,33,36,38) -168.3172 -DE/DX = 0.0 ! ! D117 D(35,33,36,39) 71.2687 -DE/DX = 0.0 ! ! D118 D(33,36,39,15) 52.4415 -DE/DX = 0.0 ! ! D119 D(33,36,39,40) 171.2247 -DE/DX = 0.0 ! ! D120 D(33,36,39,41) -68.0472 -DE/DX = 0.0 ! ! D121 D(37,36,39,15) 172.9451 -DE/DX = 0.0 ! ! D122 D(37,36,39,40) -68.2717 -DE/DX = 0.0 ! ! D123 D(37,36,39,41) 52.4564 -DE/DX = 0.0 ! ! D124 D(38,36,39,15) -68.1254 -DE/DX = 0.0 ! ! D125 D(38,36,39,40) 50.6578 -DE/DX = 0.0 ! ! D126 D(38,36,39,41) 171.3859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831966 -1.136005 -1.299308 2 8 0 -3.422517 1.068040 0.470719 3 8 0 -3.055372 -1.758334 -1.314264 4 8 0 -1.249371 -1.091840 -2.391962 5 6 0 -3.755341 -2.013290 -0.089140 6 1 0 -4.251211 -2.970829 -0.266843 7 6 0 -4.807864 -0.959004 0.264379 8 1 0 -5.262132 -0.576607 -0.659309 9 1 0 -5.602848 -1.477864 0.816249 10 6 0 -4.347080 0.215345 1.135551 11 1 0 -3.864065 -0.198759 2.036269 12 8 0 -1.428267 -0.667892 -0.188558 13 1 0 0.025451 0.251259 -0.298899 14 1 0 -2.627793 0.530486 0.268704 15 7 0 0.878735 0.840257 -0.256376 16 7 0 3.189978 0.923038 -0.312124 17 6 0 2.047992 0.252572 -0.418827 18 6 0 2.048679 -1.225202 -0.693070 19 1 0 2.571299 -1.416867 -1.637667 20 1 0 1.010919 -1.529224 -0.843765 21 6 0 2.683794 -2.045808 0.445662 22 1 0 2.312847 -3.071781 0.354611 23 1 0 2.321615 -1.665713 1.409430 24 6 0 4.213933 -2.073995 0.425968 25 1 0 4.565245 -2.720969 1.237740 26 1 0 4.544326 -2.542464 -0.511568 27 6 0 4.888367 -0.706179 0.552684 28 1 0 4.667474 -0.253898 1.528110 29 1 0 5.974566 -0.843066 0.504547 30 6 0 4.491486 0.280568 -0.547011 31 1 0 5.218102 1.092199 -0.610326 32 1 0 4.483033 -0.208116 -1.526898 33 6 0 3.211314 2.339376 0.083623 34 1 0 4.088031 2.487609 0.718787 35 1 0 3.335609 2.952728 -0.816177 36 6 0 1.946421 2.718939 0.838051 37 1 0 1.920184 3.801973 0.978182 38 1 0 1.948540 2.248376 1.827082 39 6 0 0.727674 2.255170 0.055971 40 1 0 -0.190109 2.371479 0.635459 41 1 0 0.618231 2.823777 -0.874393 42 6 0 -5.524082 1.077885 1.566272 43 1 0 -6.243717 0.492504 2.147986 44 1 0 -5.177480 1.912102 2.184760 45 1 0 -6.038986 1.487236 0.688827 46 1 0 -3.035366 -2.142187 0.724494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.243557 0.000000 3 O 1.372675 3.362939 0.000000 4 O 1.239057 4.193160 2.206193 0.000000 5 C 2.435878 3.149414 1.433837 3.525896 0.000000 6 H 3.207071 4.188460 1.999316 4.130106 1.092861 7 C 3.366365 2.463873 2.490436 4.442597 1.531111 8 H 3.533916 2.714040 2.587516 4.401114 2.158604 9 H 4.337280 3.369698 3.332775 5.421660 2.125957 10 C 3.752397 1.422641 3.400811 4.873180 2.610908 11 H 4.016705 2.061720 3.783164 5.219525 2.796731 12 O 1.271168 2.724911 2.259148 2.250938 2.689843 13 H 2.524940 3.626007 3.815875 2.794637 4.412094 14 H 2.422642 0.980490 2.815548 3.407511 2.805390 15 N 3.513007 4.368217 4.832080 3.580860 5.444755 16 N 5.516712 6.660252 6.870112 5.300309 7.543818 17 C 4.213961 5.602031 5.557866 4.071032 6.238709 18 C 3.928726 6.045441 5.169279 3.712297 5.888332 19 H 4.425169 6.822455 5.646292 3.907956 6.540644 20 H 2.905880 5.303679 4.099827 2.774370 4.849847 21 C 4.925927 6.854466 6.009826 4.942868 6.461387 22 H 4.864376 7.074320 5.773046 4.914592 6.175776 23 H 4.986992 6.430369 6.028190 5.247080 6.268645 24 C 6.356831 8.257709 7.481366 6.225194 7.986135 25 H 7.062085 8.874078 8.094022 7.045463 8.455387 26 H 6.576911 8.801773 7.682095 6.261558 8.327240 27 C 6.984090 8.498551 8.227728 6.818467 8.765510 28 H 7.142487 8.265201 8.365690 7.146898 8.755270 29 H 8.017584 9.589507 9.256650 7.786971 9.817992 30 C 6.523701 8.017938 7.854989 6.184236 8.572140 31 H 7.425837 8.708016 8.779034 7.054959 9.509909 32 H 6.386861 8.253288 7.699086 5.864277 8.555501 33 C 6.278968 6.765637 7.616867 6.148127 8.216436 34 H 7.228393 7.647552 8.555089 7.139823 9.079060 35 H 6.607192 7.133051 7.955302 6.313768 8.687433 36 C 5.805610 5.629022 7.049565 5.930270 7.467514 37 H 6.606755 6.022986 7.805670 6.734489 8.195611 38 H 5.959914 5.664024 7.138691 6.259713 7.373463 39 C 4.459664 4.336516 5.683062 4.593860 6.191787 40 H 4.329141 3.489205 5.391336 4.720369 5.697554 41 H 4.675884 4.606472 5.889362 4.595977 6.568254 42 C 5.171515 2.370002 4.736682 6.216790 3.927365 43 H 5.830902 3.332212 5.217183 6.932876 4.180401 44 H 5.711580 2.594277 5.497147 6.737959 4.754136 45 H 5.341637 2.658798 4.842319 6.251664 4.251347 46 H 2.560536 3.243431 2.074676 3.742366 1.094065 6 7 8 9 10 6 H 0.000000 7 C 2.153950 0.000000 8 H 2.628362 1.098082 0.000000 9 H 2.286691 1.098079 1.762278 0.000000 10 C 3.482471 1.533088 2.164724 2.132103 0.000000 11 H 3.624717 2.146700 3.059983 2.479501 1.102760 12 O 3.643990 3.422218 3.863736 4.369533 3.324582 13 H 5.354691 5.014275 5.364121 5.992593 4.601953 14 H 3.896344 2.640323 3.004430 3.631009 1.951073 15 N 6.390683 5.987147 6.315070 6.966716 5.443999 16 N 8.398544 8.236499 8.591137 9.184299 7.707389 17 C 7.077667 6.995530 7.360929 7.940729 6.581370 18 C 6.551145 6.928185 7.339603 7.803060 6.806230 19 H 7.130260 7.634099 7.938883 8.534759 7.630127 20 H 5.486445 5.950745 6.347651 6.819105 5.972384 21 C 7.032611 7.572248 8.155811 8.314344 7.417678 22 H 6.594183 7.428088 8.039542 8.087762 7.467911 23 H 6.907623 7.255347 7.935934 7.948853 6.934327 24 C 8.540665 9.091872 9.654833 9.842605 8.890193 25 H 8.947407 9.586821 10.235938 10.252467 9.384132 26 H 8.809362 9.516979 10.002651 10.288907 9.453868 27 C 9.451569 9.703810 10.223421 10.522859 9.299593 28 H 9.494551 9.585208 10.172807 10.367465 9.035291 29 H 10.473248 10.785727 11.299953 11.598993 10.394940 30 C 9.331925 9.416623 9.791855 10.336640 8.997529 31 H 10.309901 10.270956 10.612380 11.213086 9.762667 32 H 9.247017 9.491747 9.790645 10.432046 9.232489 33 C 9.165717 8.672900 8.991895 9.633146 7.921324 34 H 10.015437 9.551051 9.935498 10.471276 8.745741 35 H 9.641065 9.098648 9.295266 10.108955 8.386073 36 C 8.485569 7.712115 8.066346 8.637424 6.779723 37 H 9.247002 8.273031 8.569655 9.192329 7.222691 38 H 8.370277 7.640571 8.133662 8.481162 6.651787 39 C 7.225272 6.404414 6.663959 7.388441 5.574900 40 H 6.771037 5.705565 6.007749 6.644386 4.709503 41 H 7.593288 6.711835 6.796141 7.750110 5.958029 42 C 4.623050 2.521271 2.785529 2.664693 1.521456 43 H 4.668635 2.777863 3.160286 2.463044 2.167734 44 H 5.541782 3.473864 3.780154 3.680439 2.160876 45 H 4.897324 2.771265 2.584651 2.999712 2.163287 46 H 1.774169 2.180224 3.053594 2.653622 2.729015 11 12 13 14 15 11 H 0.000000 12 O 3.332124 0.000000 13 H 4.558932 1.723459 0.000000 14 H 2.276938 1.756149 2.727609 0.000000 15 N 5.369350 2.757058 1.037699 3.559130 0.000000 16 N 7.518836 4.886155 3.235072 5.859857 2.313397 17 C 6.417445 3.603422 2.026093 4.734227 1.318683 18 C 6.592679 3.557285 2.535500 5.086929 2.413626 19 H 7.509694 4.319422 3.325099 5.870008 3.141234 20 H 5.816373 2.668486 2.106691 4.326687 2.444778 21 C 6.986850 4.382914 3.591333 5.906061 3.475696 22 H 7.016870 4.479916 4.086790 6.115033 4.211179 23 H 6.388076 4.196526 3.444639 5.533642 3.337169 24 C 8.447699 5.847152 4.845164 7.322381 4.481295 25 H 8.834730 6.493970 5.639603 7.953037 5.339014 26 H 9.093155 6.268191 5.316986 7.841629 4.994445 27 C 8.891769 6.360092 5.028900 7.622510 4.373007 28 H 8.546836 6.346369 5.014132 7.444614 4.328522 29 H 9.977974 7.437272 6.102052 8.714520 5.420339 30 C 8.758899 6.005958 4.473017 7.170215 3.667382 31 H 9.547606 6.888398 5.269515 7.914941 4.361062 32 H 9.075807 6.078323 4.646400 7.371130 3.962862 33 C 7.766333 5.535653 3.828351 6.115677 2.793543 34 H 8.496362 6.419502 4.747789 7.009651 3.736883 35 H 8.360838 6.016420 4.303795 6.527357 3.288182 36 C 6.611386 4.890099 3.327495 5.102638 2.422224 37 H 7.112168 5.705532 4.222383 5.647131 3.373501 38 H 6.310198 4.895942 3.493786 5.130547 2.732778 39 C 5.570225 3.640352 2.152837 3.778750 1.456831 40 H 4.697483 3.383757 2.326977 3.076698 2.069405 41 H 6.139922 4.104908 2.701930 4.135520 2.093838 42 C 2.146246 4.785694 5.912655 3.220530 6.661424 43 H 2.480538 5.476725 6.734086 4.075297 7.525371 44 H 2.490551 5.132797 5.999788 3.475779 6.617079 45 H 3.064059 5.164602 6.267427 3.567648 7.011908 46 H 2.486846 2.364313 4.018024 2.741722 5.017695 16 17 18 19 20 16 N 0.000000 17 C 1.328549 0.000000 18 C 2.462239 1.503006 0.000000 19 H 2.759526 2.132241 1.096417 0.000000 20 H 3.323331 2.104968 1.091826 1.754335 0.000000 21 C 3.105561 2.536560 1.540609 2.179101 2.174395 22 H 4.143969 3.423402 2.139456 2.602827 2.347467 23 H 3.227915 2.664059 2.165421 3.067420 2.610257 24 C 3.251995 3.289057 2.580895 2.718207 3.488308 25 H 4.191924 4.233524 3.506915 3.734229 4.287908 26 H 3.726090 3.748668 2.827786 2.535330 3.690796 27 C 2.507343 3.151312 3.144060 3.266729 4.202627 28 H 2.637164 3.302841 3.568635 3.970968 4.541216 29 H 3.397059 4.179836 4.122245 4.062087 5.189080 30 C 1.470327 2.447014 2.873323 2.785306 3.934178 31 H 2.056897 3.285003 3.927141 3.788984 4.962533 32 H 2.104086 2.714679 2.766914 2.264525 3.777243 33 C 1.470742 2.441418 3.828993 4.181127 4.546191 34 H 2.077778 3.232850 4.465117 4.806068 5.295766 35 H 2.096406 3.017729 4.373379 4.511361 5.049043 36 C 2.468724 2.770022 4.232143 4.860509 4.663749 37 H 3.400813 3.816571 5.299253 5.873918 5.706830 38 H 2.806045 3.006198 4.292660 5.081960 4.720468 39 C 2.823652 2.445213 3.797250 4.444234 3.900178 40 H 3.797483 3.257358 4.439963 5.209994 4.341204 41 H 3.246973 2.977053 4.298056 4.730763 4.370784 42 C 8.915559 7.871344 8.231375 9.056722 7.437172 43 H 9.758694 8.683233 8.932298 9.781686 8.103561 44 H 8.787891 7.857490 8.387011 9.259404 7.701362 45 H 9.300215 8.255332 8.641602 9.379947 7.819785 46 H 7.016059 5.734333 5.357038 6.127037 4.382646 21 22 23 24 25 21 C 0.000000 22 H 1.094767 0.000000 23 H 1.097494 1.757768 0.000000 24 C 1.530526 2.148209 2.171349 0.000000 25 H 2.150137 2.444644 2.485340 1.095887 0.000000 26 H 2.150474 2.451518 3.065839 1.098908 1.758517 27 C 2.581899 3.502658 2.871051 1.530307 2.152461 28 H 2.884028 3.855105 2.740503 2.175584 2.486203 29 H 3.504174 4.289271 3.852221 2.149695 2.459731 30 C 3.108887 4.098492 3.510557 2.562751 3.492850 31 H 4.169522 5.168205 4.480527 3.479517 4.287402 32 H 3.241198 4.055905 3.926619 2.714333 3.736899 33 C 4.431612 5.491931 4.311620 4.538754 5.363973 34 H 4.753772 5.847284 4.565885 4.572726 5.256076 35 H 5.196390 6.221857 5.226041 5.251887 6.158037 36 C 4.837406 5.822407 4.437614 5.318236 6.050669 37 H 5.921420 6.913141 5.499338 6.331921 7.043614 38 H 4.570441 5.532175 3.953949 5.077205 5.647022 39 C 4.740957 5.565821 4.443627 5.570688 6.394176 40 H 5.273307 5.997728 4.817335 6.261127 6.993509 41 H 5.451784 6.256179 5.317225 6.213548 7.126305 42 C 8.853386 8.950157 8.313056 10.298717 10.785812 43 H 9.436174 9.441139 8.863875 10.904802 11.313206 44 H 8.971574 9.181151 8.344959 10.352824 10.829723 45 H 9.414267 9.521000 8.964375 10.856971 11.421909 46 H 5.726764 5.440987 5.421569 7.255763 7.639876 26 27 28 29 30 26 H 0.000000 27 C 2.150103 0.000000 28 H 3.068060 1.097638 0.000000 29 H 2.442546 1.095848 1.761616 0.000000 30 C 2.823750 1.529874 2.150060 2.137254 0.000000 31 H 3.697905 2.166905 2.586132 2.358056 1.091203 32 H 2.546337 2.176470 3.060914 2.598962 1.095017 33 C 5.095443 3.508266 3.306360 4.235644 2.505041 34 H 5.198425 3.296727 2.916611 3.833838 2.576053 35 H 5.634796 4.203860 4.189510 4.807958 2.923857 36 C 6.021042 4.524148 4.088774 5.387491 3.787005 37 H 7.025480 5.414296 4.929515 6.183748 4.619318 38 H 5.929548 4.358448 3.707203 5.245474 3.996893 39 C 6.156803 5.131051 4.897412 6.109842 4.292892 40 H 6.919348 5.938834 5.593348 6.953679 5.261889 41 H 6.659009 5.721118 5.624986 6.636078 4.645125 42 C 10.899412 10.612697 10.278273 11.706247 10.267097 43 H 11.518078 11.309515 10.954243 12.400447 11.070344 44 H 11.028457 10.528074 10.101775 11.609574 10.179066 45 H 11.387973 11.146150 10.879532 12.238860 10.671184 46 H 7.690240 8.054637 7.971522 9.105765 8.008743 31 32 33 34 35 31 H 0.000000 32 H 1.752498 0.000000 33 C 2.462563 3.271202 0.000000 34 H 2.234004 3.530731 1.092721 0.000000 35 H 2.654755 3.436952 1.096034 1.771606 0.000000 36 C 3.930392 4.538175 1.520916 2.157367 2.172780 37 H 4.554394 5.378144 2.146263 2.548411 2.438108 38 H 4.238837 4.869002 2.154652 2.421357 3.067065 39 C 4.686193 4.761929 2.485221 3.432981 2.836998 40 H 5.695374 5.759197 3.446046 4.280527 3.856914 41 H 4.922084 4.955283 2.806513 3.832851 2.721059 42 C 10.960488 10.552907 8.949678 9.751834 9.364039 43 H 11.804288 11.360405 9.852418 10.619231 10.324846 44 H 10.795966 10.563959 8.658476 9.398403 9.086320 45 H 11.338690 10.885611 9.309160 10.176351 9.607067 46 H 8.964526 8.083051 7.714669 8.495754 8.301876 36 37 38 39 40 36 C 0.000000 37 H 1.092377 0.000000 38 H 1.095270 1.770621 0.000000 39 C 1.520552 2.159897 2.151138 0.000000 40 H 2.174059 2.572374 2.451314 1.091631 0.000000 41 H 2.169688 2.466573 3.065742 1.095841 1.771338 42 C 7.683214 7.948811 7.568233 6.538460 5.566962 43 H 8.587858 8.886524 8.384459 7.488912 6.516476 44 H 7.294832 7.443405 7.142911 6.286516 5.242636 45 H 8.081218 8.293980 8.104044 6.839438 5.915581 46 H 6.961439 7.743053 6.732909 5.826159 5.336346 41 42 43 44 45 41 H 0.000000 42 C 6.836153 0.000000 43 H 7.852129 1.094960 0.000000 44 H 6.616633 1.094796 1.775802 0.000000 45 H 6.967678 1.096633 1.777794 1.777785 0.000000 46 H 6.369144 4.155858 4.388786 4.812306 4.711233 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839712 -1.294660 0.970291 2 8 0 3.360012 1.394950 -0.017305 3 8 0 3.093754 -1.841332 0.857303 4 8 0 1.224527 -1.595131 2.003019 5 6 0 3.841176 -1.698790 -0.357987 6 1 0 4.382313 -2.644419 -0.443440 7 6 0 4.845431 -0.543093 -0.346223 8 1 0 5.251926 -0.426630 0.667178 9 1 0 5.682538 -0.844462 -0.989811 10 6 0 4.347571 0.812895 -0.859828 11 1 0 3.913421 0.658212 -1.861659 12 8 0 1.443509 -0.541615 0.025932 13 1 0 -0.059903 0.242454 0.334632 14 1 0 2.589752 0.788282 -0.013571 15 7 0 -0.941932 0.781172 0.427520 16 7 0 -3.254939 0.744863 0.405496 17 6 0 -2.082217 0.122010 0.362845 18 6 0 -2.011630 -1.370267 0.198062 19 1 0 -2.550081 -1.850534 1.023620 20 1 0 -0.963823 -1.660122 0.298899 21 6 0 -2.569015 -1.850831 -1.155399 22 1 0 -2.146424 -2.842043 -1.348864 23 1 0 -2.200250 -1.191770 -1.951731 24 6 0 -4.095385 -1.949191 -1.210425 25 1 0 -4.388153 -2.346665 -2.188826 26 1 0 -4.426939 -2.683733 -0.463352 27 6 0 -4.838185 -0.633892 -0.965320 28 1 0 -4.613976 0.091491 -1.758011 29 1 0 -5.916428 -0.825362 -1.005489 30 6 0 -4.526372 0.006598 0.388585 31 1 0 -5.296920 0.732783 0.652468 32 1 0 -4.519836 -0.745032 1.184872 33 6 0 -3.340738 2.212796 0.435376 34 1 0 -4.205581 2.501509 -0.166896 35 1 0 -3.523421 2.532122 1.467824 36 6 0 -2.076893 2.849242 -0.122134 37 1 0 -2.104682 3.926316 0.057940 38 1 0 -2.025482 2.686915 -1.204087 39 6 0 -0.857965 2.230897 0.544155 40 1 0 0.068495 2.549950 0.062974 41 1 0 -0.805821 2.508602 1.602941 42 6 0 5.488553 1.813101 -0.971962 43 1 0 6.254868 1.453592 -1.666549 44 1 0 5.115639 2.775416 -1.337290 45 1 0 5.955454 1.971377 0.007608 46 1 0 3.152738 -1.616352 -1.204294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666602 0.1503488 0.1314758 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.29830 -19.25991 -19.24366 -19.23011 -14.52160 Alpha occ. eigenvalues -- -14.50137 -10.44205 -10.42379 -10.35234 -10.34900 Alpha occ. eigenvalues -- -10.34772 -10.34519 -10.34436 -10.32264 -10.31626 Alpha occ. eigenvalues -- -10.30931 -10.30556 -10.30110 -10.29287 -10.28332 Alpha occ. eigenvalues -- -1.20105 -1.13068 -1.11224 -1.10087 -1.06595 Alpha occ. eigenvalues -- -1.04306 -0.93996 -0.90658 -0.88385 -0.88056 Alpha occ. eigenvalues -- -0.82866 -0.81369 -0.80444 -0.78398 -0.74605 Alpha occ. eigenvalues -- -0.71297 -0.68619 -0.67521 -0.66725 -0.63976 Alpha occ. eigenvalues -- -0.62703 -0.62221 -0.60920 -0.59382 -0.57648 Alpha occ. eigenvalues -- -0.56694 -0.56125 -0.55574 -0.55157 -0.55069 Alpha occ. eigenvalues -- -0.53853 -0.52806 -0.52471 -0.52012 -0.51343 Alpha occ. eigenvalues -- -0.50704 -0.49555 -0.48435 -0.47775 -0.47420 Alpha occ. eigenvalues -- -0.46490 -0.46297 -0.45092 -0.44848 -0.44674 Alpha occ. eigenvalues -- -0.43567 -0.43431 -0.42206 -0.41856 -0.41344 Alpha occ. eigenvalues -- -0.40693 -0.39873 -0.37633 -0.37110 -0.35306 Alpha occ. eigenvalues -- -0.34512 -0.33995 -0.33390 Alpha virt. eigenvalues -- 0.05070 0.06172 0.07066 0.07403 0.07505 Alpha virt. eigenvalues -- 0.08410 0.08523 0.08897 0.09640 0.09840 Alpha virt. eigenvalues -- 0.10112 0.10423 0.10915 0.11559 0.12113 Alpha virt. eigenvalues -- 0.12434 0.12782 0.12856 0.13063 0.13510 Alpha virt. eigenvalues -- 0.13803 0.14082 0.14487 0.14750 0.15155 Alpha virt. eigenvalues -- 0.15344 0.15568 0.16107 0.16620 0.16866 Alpha virt. eigenvalues -- 0.17277 0.17892 0.18035 0.18505 0.18841 Alpha virt. eigenvalues -- 0.19235 0.19604 0.19798 0.20385 0.20636 Alpha virt. eigenvalues -- 0.20828 0.21267 0.21456 0.21805 0.22098 Alpha virt. eigenvalues -- 0.22974 0.23144 0.23578 0.23750 0.24048 Alpha virt. eigenvalues -- 0.24197 0.24363 0.24796 0.25185 0.25555 Alpha virt. eigenvalues -- 0.25811 0.25960 0.26221 0.26644 0.27115 Alpha virt. eigenvalues -- 0.27366 0.28017 0.28293 0.28437 0.28594 Alpha virt. eigenvalues -- 0.29217 0.29900 0.30154 0.30465 0.30647 Alpha virt. eigenvalues -- 0.31395 0.31712 0.31822 0.32187 0.32274 Alpha virt. eigenvalues -- 0.32738 0.33093 0.33271 0.34031 0.34314 Alpha virt. eigenvalues -- 0.34623 0.35140 0.35199 0.35746 0.36204 Alpha virt. eigenvalues -- 0.36326 0.36976 0.37269 0.37602 0.37853 Alpha virt. eigenvalues -- 0.38384 0.39274 0.39480 0.39637 0.39719 Alpha virt. eigenvalues -- 0.40317 0.40895 0.41379 0.41537 0.42208 Alpha virt. eigenvalues -- 0.42610 0.43096 0.43388 0.43656 0.44134 Alpha virt. eigenvalues -- 0.44712 0.44755 0.45262 0.45996 0.46289 Alpha virt. eigenvalues -- 0.46598 0.47315 0.47533 0.48164 0.48904 Alpha virt. eigenvalues -- 0.49750 0.50333 0.50813 0.51166 0.52016 Alpha virt. eigenvalues -- 0.52553 0.54400 0.56300 0.57046 0.59535 Alpha virt. eigenvalues -- 0.60336 0.63780 0.65156 0.69131 0.70966 Alpha virt. eigenvalues -- 0.71401 0.73184 0.74518 0.74819 0.75368 Alpha virt. eigenvalues -- 0.75595 0.76827 0.77651 0.78464 0.79073 Alpha virt. eigenvalues -- 0.79637 0.80778 0.81458 0.83290 0.83647 Alpha virt. eigenvalues -- 0.84203 0.84499 0.85279 0.86306 0.86661 Alpha virt. eigenvalues -- 0.87342 0.87714 0.88870 0.89128 0.89857 Alpha virt. eigenvalues -- 0.90758 0.91854 0.93297 0.93625 0.94196 Alpha virt. eigenvalues -- 0.94341 0.96757 0.97181 0.99675 1.02188 Alpha virt. eigenvalues -- 1.02448 1.04266 1.05554 1.06100 1.06585 Alpha virt. eigenvalues -- 1.07661 1.07957 1.08176 1.08747 1.09541 Alpha virt. eigenvalues -- 1.10033 1.10925 1.11572 1.12977 1.14095 Alpha virt. eigenvalues -- 1.14822 1.15669 1.15762 1.15953 1.18926 Alpha virt. eigenvalues -- 1.20087 1.20434 1.20806 1.21522 1.23191 Alpha virt. eigenvalues -- 1.23754 1.24064 1.24549 1.25180 1.25337 Alpha virt. eigenvalues -- 1.25795 1.27061 1.28163 1.29773 1.30164 Alpha virt. eigenvalues -- 1.30656 1.31959 1.33924 1.35669 1.36714 Alpha virt. eigenvalues -- 1.37396 1.38721 1.39645 1.41457 1.43116 Alpha virt. eigenvalues -- 1.43939 1.44513 1.44794 1.45648 1.46800 Alpha virt. eigenvalues -- 1.47442 1.48055 1.48546 1.49778 1.51299 Alpha virt. eigenvalues -- 1.53940 1.54977 1.56255 1.56443 1.57879 Alpha virt. eigenvalues -- 1.59608 1.60488 1.62905 1.63487 1.63971 Alpha virt. eigenvalues -- 1.67874 1.69178 1.70322 1.72000 1.74221 Alpha virt. eigenvalues -- 1.75023 1.76392 1.79027 1.79750 1.82750 Alpha virt. eigenvalues -- 1.82931 1.84392 1.86282 1.87175 1.88712 Alpha virt. eigenvalues -- 1.90705 1.91002 1.91605 1.91845 1.93438 Alpha virt. eigenvalues -- 1.93914 1.94855 1.96043 1.97063 1.97270 Alpha virt. eigenvalues -- 1.98784 1.99140 1.99700 2.00816 2.01586 Alpha virt. eigenvalues -- 2.02191 2.02708 2.03391 2.04674 2.05525 Alpha virt. eigenvalues -- 2.06265 2.07544 2.08743 2.09873 2.10470 Alpha virt. eigenvalues -- 2.11524 2.13564 2.14597 2.15062 2.15666 Alpha virt. eigenvalues -- 2.17462 2.17722 2.19062 2.22698 2.23339 Alpha virt. eigenvalues -- 2.25634 2.26953 2.29702 2.30659 2.31555 Alpha virt. eigenvalues -- 2.34291 2.35236 2.36461 2.37718 2.38424 Alpha virt. eigenvalues -- 2.39500 2.40887 2.42566 2.44764 2.44933 Alpha virt. eigenvalues -- 2.46118 2.47507 2.49035 2.49868 2.50442 Alpha virt. eigenvalues -- 2.50725 2.52346 2.54241 2.55229 2.59057 Alpha virt. eigenvalues -- 2.59385 2.62040 2.63690 2.67239 2.68337 Alpha virt. eigenvalues -- 2.69947 2.72596 2.73791 2.75328 2.77698 Alpha virt. eigenvalues -- 2.78780 2.81410 2.82033 2.83246 2.84764 Alpha virt. eigenvalues -- 2.86364 2.87034 2.87703 2.88852 2.90471 Alpha virt. eigenvalues -- 2.97166 2.98013 3.06526 3.10998 3.12074 Alpha virt. eigenvalues -- 3.17784 3.29377 3.31765 3.32879 4.27378 Alpha virt. eigenvalues -- 4.31153 4.31558 4.36863 4.39825 4.42935 Alpha virt. eigenvalues -- 4.44372 4.45307 4.49105 4.54014 4.57534 Alpha virt. eigenvalues -- 4.60202 4.62432 4.65524 4.68812 4.71231 Alpha virt. eigenvalues -- 4.71932 4.72992 4.79359 4.82139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.479114 -0.001521 0.275769 0.460488 -0.112756 -0.001769 2 O -0.001521 8.703052 0.015119 -0.004560 0.041537 0.000333 3 O 0.275769 0.015119 8.524468 -0.100470 0.022325 -0.067241 4 O 0.460488 -0.004560 -0.100470 8.452550 0.021489 -0.000393 5 C -0.112756 0.041537 0.022325 0.021489 5.489197 0.463170 6 H -0.001769 0.000333 -0.067241 -0.000393 0.463170 0.508228 7 C -0.028235 -0.194580 -0.020889 -0.003226 -0.081187 -0.081212 8 H 0.006168 -0.002613 -0.003042 -0.000026 -0.035664 -0.000820 9 H -0.000039 0.009947 0.006457 0.000042 -0.024620 -0.004638 10 C -0.010377 0.233321 -0.040899 0.003431 0.070909 0.005680 11 H 0.005876 -0.055973 -0.000858 -0.000057 -0.017677 0.000007 12 O 0.323641 -0.001065 -0.181122 -0.177653 -0.017417 -0.000946 13 H 0.000978 0.000042 0.003119 0.002374 -0.000566 0.000001 14 H -0.006334 0.108558 0.003050 0.000711 0.000385 0.000018 15 N -0.019249 -0.007910 0.000664 0.019396 -0.003229 0.000023 16 N -0.003014 -0.000164 -0.000005 0.001232 -0.000412 0.000000 17 C -0.033579 -0.002912 0.003608 -0.034651 0.005003 -0.000025 18 C -0.001322 0.001193 -0.004253 0.006431 -0.003988 0.000048 19 H 0.001130 0.000000 0.000003 -0.000101 0.000037 0.000000 20 H 0.001045 0.000051 -0.000028 0.004899 -0.000375 0.000001 21 C 0.014304 -0.000185 -0.000270 0.008795 -0.002717 -0.000062 22 H -0.000360 0.000000 0.000006 0.000010 -0.000034 0.000000 23 H -0.000131 0.000001 -0.000003 0.000030 0.000046 0.000000 24 C -0.006156 0.000030 -0.000037 0.000528 0.000853 -0.000001 25 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000034 0.000000 0.000000 0.000003 0.000000 0.000000 27 C -0.000027 -0.000029 -0.000006 -0.000399 -0.000167 0.000000 28 H 0.000012 0.000000 0.000000 0.000000 -0.000001 0.000000 29 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.001168 -0.000008 0.000031 0.000935 -0.000035 0.000000 31 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000069 0.000000 0.000000 0.000003 -0.000001 0.000000 33 C -0.000621 -0.000326 0.000088 -0.000891 0.000006 0.000000 34 H -0.000001 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-0.000758 0.426373 6 H 0.000000 0.000002 -0.000001 -0.031688 7 C 0.005545 0.026758 -0.016831 -0.094582 8 H 0.000113 -0.000094 0.002464 0.003347 9 H 0.000843 0.000040 -0.000075 0.000933 10 C -0.092774 -0.087733 -0.041340 0.013389 11 H -0.002005 -0.004617 0.004196 0.003125 12 O 0.000024 -0.000063 -0.000030 -0.001182 13 H 0.000000 0.000000 0.000000 -0.000066 14 H -0.000144 -0.000034 -0.000087 -0.000541 15 N 0.000000 0.000010 -0.000003 -0.000624 16 N 0.000000 0.000000 0.000000 -0.000005 17 C 0.000000 0.000001 -0.000006 0.000283 18 C 0.000001 0.000000 0.000001 -0.000350 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000004 21 C 0.000000 0.000000 0.000000 0.000394 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000018 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 -0.000005 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 -0.000002 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000001 0.000009 -0.000004 0.000011 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 39 C 0.000004 -0.000082 0.000022 -0.000013 40 H 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 42 C 0.427693 0.419049 0.404283 0.001775 43 H 0.487300 -0.023805 -0.027197 0.000000 44 H -0.023805 0.481213 -0.026623 -0.000003 45 H -0.027197 -0.026623 0.482774 0.000002 46 H 0.000000 -0.000003 0.000002 0.494209 Mulliken atomic charges: 1 1 C 0.674434 2 O -0.755012 3 O -0.401081 4 O -0.660293 5 C -0.211240 6 H 0.213829 7 C -0.368083 8 H 0.231372 9 H 0.217878 10 C 0.086445 11 H 0.186232 12 O -0.827167 13 H 0.558797 14 H 0.593388 15 N -0.521965 16 N -0.059853 17 C 0.234270 18 C -0.501141 19 H 0.266156 20 H 0.265806 21 C -0.297471 22 H 0.235094 23 H 0.235860 24 C -0.587540 25 H 0.224874 26 H 0.226607 27 C -0.326151 28 H 0.234408 29 H 0.232199 30 C -0.258396 31 H 0.248563 32 H 0.250130 33 C -0.328468 34 H 0.253056 35 H 0.261508 36 C -0.573172 37 H 0.254018 38 H 0.256942 39 C -0.348700 40 H 0.248989 41 H 0.250466 42 C -0.803346 43 H 0.218474 44 H 0.220239 45 H 0.221362 46 H 0.227686 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.674434 2 O -0.161624 3 O -0.401081 4 O -0.660293 5 C 0.230275 7 C 0.081166 10 C 0.272677 12 O -0.827167 15 N 0.036832 16 N -0.059853 17 C 0.234270 18 C 0.030821 21 C 0.173483 24 C -0.136059 27 C 0.140457 30 C 0.240297 33 C 0.186096 36 C -0.062212 39 C 0.150755 42 C -0.143271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8456.3096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9751 Y= 4.9172 Z= -6.2407 Tot= 16.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.9893 YY= -118.4137 ZZ= -132.3434 XY= -7.3233 XZ= -16.4228 YZ= 12.9094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5928 YY= -5.8316 ZZ= -19.7612 XY= -7.3233 XZ= -16.4228 YZ= 12.9094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7582 YYY= 34.1267 ZZZ= -25.2479 XYY= -61.1633 XXY= -5.1749 XXZ= -37.9063 XZZ= -21.7601 YZZ= 24.4577 YYZ= -17.5877 XYZ= 12.3353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.9481 YYYY= -1901.9919 ZZZZ= -744.2915 XXXY= -183.1949 XXXZ= -184.4778 YYYX= -102.6207 YYYZ= 55.6669 ZZZX= -35.4135 ZZZY= 52.8605 XXYY= -1719.4400 XXZZ= -1531.8220 YYZZ= -473.3317 XXYZ= 56.5577 YYXZ= -56.8425 ZZXY= 29.3484 N-N= 1.679358586854D+03 E-N=-5.593394403608D+03 KE= 9.504724648724D+02 1\1\GINC-NODE001\FOpt\RwB97XD\6-31+G(d)\C14H26N2O4\GG328\04-May-2014\0 \\# opt freq rwb97xd/6-31+g(d) scrf=(cpcm,solvent=Methanol)\\Extreme o pt GG2RCTS1 2\\0,1\C,-1.8319664047,-1.1360049209,-1.2993077095\O,-3.42 25169437,1.0680403077,0.4707194372\O,-3.0553716336,-1.7583342578,-1.31 42644063\O,-1.2493705091,-1.091839833,-2.3919616103\C,-3.7553405608,-2 .0132901377,-0.0891399527\H,-4.2512108471,-2.9708286185,-0.2668431479\ C,-4.8078638285,-0.9590036141,0.2643787261\H,-5.2621318744,-0.57660684 95,-0.6593085695\H,-5.6028477962,-1.4778641107,0.8162492109\C,-4.34708 03736,0.2153453924,1.1355510756\H,-3.8640647362,-0.198759067,2.0362685 26\O,-1.4282669006,-0.6678916072,-0.1885584037\H,0.0254514511,0.251259 1222,-0.2988990382\H,-2.6277932367,0.5304855909,0.2687042747\N,0.87873 49973,0.8402571948,-0.2563756021\N,3.1899779221,0.9230383975,-0.312123 6788\C,2.0479918556,0.2525724271,-0.4188265971\C,2.0486790831,-1.22520 20336,-0.6930697031\H,2.5712994516,-1.4168669286,-1.6376667425\H,1.010 9192505,-1.5292237626,-0.8437649942\C,2.6837938346,-2.0458077651,0.445 662439\H,2.3128466894,-3.0717812788,0.3546107205\H,2.3216154503,-1.665 7133051,1.4094296004\C,4.2139331917,-2.0739945985,0.4259682257\H,4.565 2453496,-2.7209689234,1.2377399119\H,4.5443258661,-2.5424641658,-0.511 5683985\C,4.8883672675,-0.7061788051,0.5526836696\H,4.6674735933,-0.25 38980729,1.5281104214\H,5.9745660888,-0.8430658961,0.5045471465\C,4.49 14857929,0.2805684407,-0.5470112151\H,5.218101967,1.092198591,-0.61032 6055\H,4.4830325735,-0.2081157358,-1.5268981139\C,3.2113136728,2.33937 61459,0.0836230955\H,4.0880311941,2.4876094765,0.7187871232\H,3.335608 9988,2.952728346,-0.8161765786\C,1.9464207538,2.7189391593,0.838051443 3\H,1.9201836217,3.8019731156,0.9781822837\H,1.9485402963,2.2483757111 ,1.8270818066\C,0.7276735912,2.2551697287,0.0559707405\H,-0.1901091016 ,2.3714790785,0.6354585883\H,0.6182309579,2.8237765051,-0.8743929868\C ,-5.524081847,1.0778849254,1.5662719968\H,-6.243717032,0.4925036734,2. 1479858185\H,-5.17747999,1.9121021103,2.1847602967\H,-6.0389858549,1.4 872361983,0.688827198\H,-3.0353657218,-2.1421866906,0.7244941174\\Vers ion=EM64L-G09RevA.02\State=1-A\HF=-959.373516\RMSD=9.961e-09\RMSF=6.46 6e-06\Dipole=5.9031755,1.4551119,2.741852\Quadrupole=17.444276,1.10376 08,-18.5480368,9.5399894,-10.8731318,-5.9317707\PG=C01 [X(C14H26N2O4)] \\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 1 days 2 hours 35 minutes 4.3 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sun May 4 20:03:05 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=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; 1/10=4,30=1/3; 99//99; ---------------------- Extreme opt GG2RCTS1 2 ---------------------- Redundant internal coordinates taken from checkpoint file: GG2RCI1-2.chk Charge = 0 Multiplicity = 1 C,0,-1.8319664047,-1.1360049209,-1.2993077095 O,0,-3.4225169437,1.0680403077,0.4707194372 O,0,-3.0553716336,-1.7583342578,-1.3142644063 O,0,-1.2493705091,-1.091839833,-2.3919616103 C,0,-3.7553405608,-2.0132901377,-0.0891399527 H,0,-4.2512108471,-2.9708286185,-0.2668431479 C,0,-4.8078638285,-0.9590036141,0.2643787261 H,0,-5.2621318744,-0.5766068495,-0.6593085695 H,0,-5.6028477962,-1.4778641107,0.8162492109 C,0,-4.3470803736,0.2153453924,1.1355510756 H,0,-3.8640647362,-0.198759067,2.036268526 O,0,-1.4282669006,-0.6678916072,-0.1885584037 H,0,0.0254514511,0.2512591222,-0.2988990382 H,0,-2.6277932367,0.5304855909,0.2687042747 N,0,0.8787349973,0.8402571948,-0.2563756021 N,0,3.1899779221,0.9230383975,-0.3121236788 C,0,2.0479918556,0.2525724271,-0.4188265971 C,0,2.0486790831,-1.2252020336,-0.6930697031 H,0,2.5712994516,-1.4168669286,-1.6376667425 H,0,1.0109192505,-1.5292237626,-0.8437649942 C,0,2.6837938346,-2.0458077651,0.445662439 H,0,2.3128466894,-3.0717812788,0.3546107205 H,0,2.3216154503,-1.6657133051,1.4094296004 C,0,4.2139331917,-2.0739945985,0.4259682257 H,0,4.5652453496,-2.7209689234,1.2377399119 H,0,4.5443258661,-2.5424641658,-0.5115683985 C,0,4.8883672675,-0.7061788051,0.5526836696 H,0,4.6674735933,-0.2538980729,1.5281104214 H,0,5.9745660888,-0.8430658961,0.5045471465 C,0,4.4914857929,0.2805684407,-0.5470112151 H,0,5.218101967,1.092198591,-0.610326055 H,0,4.4830325735,-0.2081157358,-1.5268981139 C,0,3.2113136728,2.3393761459,0.0836230955 H,0,4.0880311941,2.4876094765,0.7187871232 H,0,3.3356089988,2.952728346,-0.8161765786 C,0,1.9464207538,2.7189391593,0.8380514433 H,0,1.9201836217,3.8019731156,0.9781822837 H,0,1.9485402963,2.2483757111,1.8270818066 C,0,0.7276735912,2.2551697287,0.0559707405 H,0,-0.1901091016,2.3714790785,0.6354585883 H,0,0.6182309579,2.8237765051,-0.8743929868 C,0,-5.524081847,1.0778849254,1.5662719968 H,0,-6.243717032,0.4925036734,2.1479858185 H,0,-5.17747999,1.9121021103,2.1847602967 H,0,-6.0389858549,1.4872361983,0.688827198 H,0,-3.0353657218,-2.1421866906,0.7244941174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3727 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2391 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2712 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.4226 calculate D2E/DX2 analytically ! ! R5 R(2,14) 0.9805 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4338 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5311 calculate D2E/DX2 analytically ! ! R9 R(5,46) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0981 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5331 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(10,42) 1.5215 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.7235 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.7561 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0377 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3187 calculate D2E/DX2 analytically ! ! R19 R(15,39) 1.4568 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3285 calculate D2E/DX2 analytically ! ! R21 R(16,30) 1.4703 calculate D2E/DX2 analytically ! ! R22 R(16,33) 1.4707 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.503 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0964 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.0918 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5406 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0948 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0975 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.5305 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.0959 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.0989 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.5303 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.0976 calculate D2E/DX2 analytically ! ! R34 R(27,29) 1.0958 calculate D2E/DX2 analytically ! ! R35 R(27,30) 1.5299 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.0912 calculate D2E/DX2 analytically ! ! R37 R(30,32) 1.095 calculate D2E/DX2 analytically ! ! R38 R(33,34) 1.0927 calculate D2E/DX2 analytically ! ! R39 R(33,35) 1.096 calculate D2E/DX2 analytically ! ! R40 R(33,36) 1.5209 calculate D2E/DX2 analytically ! ! R41 R(36,37) 1.0924 calculate D2E/DX2 analytically ! ! R42 R(36,38) 1.0953 calculate D2E/DX2 analytically ! ! R43 R(36,39) 1.5206 calculate D2E/DX2 analytically ! ! R44 R(39,40) 1.0916 calculate D2E/DX2 analytically ! ! R45 R(39,41) 1.0958 calculate D2E/DX2 analytically ! ! R46 R(42,43) 1.095 calculate D2E/DX2 analytically ! ! R47 R(42,44) 1.0948 calculate D2E/DX2 analytically ! ! R48 R(42,45) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 115.1895 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 117.3563 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 127.4527 calculate D2E/DX2 analytically ! ! A4 A(10,2,14) 107.1239 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.4242 calculate D2E/DX2 analytically ! ! A6 A(3,5,6) 103.7901 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 114.2318 calculate D2E/DX2 analytically ! ! A8 A(3,5,46) 109.5798 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 109.2049 calculate D2E/DX2 analytically ! ! A10 A(6,5,46) 108.4387 calculate D2E/DX2 analytically ! ! A11 A(7,5,46) 111.2102 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 109.2658 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 106.7596 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 116.8748 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 106.7266 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 109.6081 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 107.0951 calculate D2E/DX2 analytically ! ! A18 A(2,10,7) 112.886 calculate D2E/DX2 analytically ! ! A19 A(2,10,11) 108.7912 calculate D2E/DX2 analytically ! ! A20 A(2,10,42) 107.1731 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 107.9469 calculate D2E/DX2 analytically ! ! A22 A(7,10,42) 111.261 calculate D2E/DX2 analytically ! ! A23 A(11,10,42) 108.6931 calculate D2E/DX2 analytically ! ! A24 A(1,12,13) 114.1 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 173.5524 calculate D2E/DX2 analytically ! ! A26 A(13,15,17) 118.1059 calculate D2E/DX2 analytically ! ! A27 A(13,15,39) 118.3457 calculate D2E/DX2 analytically ! ! A28 A(17,15,39) 123.4488 calculate D2E/DX2 analytically ! ! A29 A(17,16,30) 121.839 calculate D2E/DX2 analytically ! ! A30 A(17,16,33) 121.3372 calculate D2E/DX2 analytically ! ! A31 A(30,16,33) 116.8039 calculate D2E/DX2 analytically ! ! A32 A(15,17,16) 121.8279 calculate D2E/DX2 analytically ! ! A33 A(15,17,18) 117.4557 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.6938 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 109.2257 calculate D2E/DX2 analytically ! ! A36 A(17,18,20) 107.3692 calculate D2E/DX2 analytically ! ! A37 A(17,18,21) 112.8942 calculate D2E/DX2 analytically ! ! A38 A(19,18,20) 106.5871 calculate D2E/DX2 analytically ! ! A39 A(19,18,21) 110.3149 calculate D2E/DX2 analytically ! ! A40 A(20,18,21) 110.2145 calculate D2E/DX2 analytically ! ! A41 A(18,21,22) 107.3387 calculate D2E/DX2 analytically ! ! A42 A(18,21,23) 109.1817 calculate D2E/DX2 analytically ! ! A43 A(18,21,24) 114.3584 calculate D2E/DX2 analytically ! ! A44 A(22,21,23) 106.6058 calculate D2E/DX2 analytically ! ! A45 A(22,21,24) 108.6884 calculate D2E/DX2 analytically ! ! A46 A(23,21,24) 110.3406 calculate D2E/DX2 analytically ! ! A47 A(21,24,25) 108.7738 calculate D2E/DX2 analytically ! ! A48 A(21,24,26) 108.6272 calculate D2E/DX2 analytically ! ! A49 A(21,24,27) 115.0292 calculate D2E/DX2 analytically ! ! A50 A(25,24,26) 106.4937 calculate D2E/DX2 analytically ! ! A51 A(25,24,27) 108.9692 calculate D2E/DX2 analytically ! ! A52 A(26,24,27) 108.6133 calculate D2E/DX2 analytically ! ! A53 A(24,27,28) 110.6825 calculate D2E/DX2 analytically ! ! A54 A(24,27,29) 108.7567 calculate D2E/DX2 analytically ! ! A55 A(24,27,30) 113.7438 calculate D2E/DX2 analytically ! ! A56 A(28,27,29) 106.8567 calculate D2E/DX2 analytically ! ! A57 A(28,27,30) 108.7118 calculate D2E/DX2 analytically ! ! A58 A(29,27,30) 107.8262 calculate D2E/DX2 analytically ! ! A59 A(16,30,27) 113.3679 calculate D2E/DX2 analytically ! ! A60 A(16,30,31) 105.8842 calculate D2E/DX2 analytically ! ! A61 A(16,30,32) 109.3372 calculate D2E/DX2 analytically ! ! A62 A(27,30,31) 110.4078 calculate D2E/DX2 analytically ! ! A63 A(27,30,32) 110.9404 calculate D2E/DX2 analytically ! ! A64 A(31,30,32) 106.5683 calculate D2E/DX2 analytically ! ! A65 A(16,33,34) 107.3786 calculate D2E/DX2 analytically ! ! A66 A(16,33,35) 108.6419 calculate D2E/DX2 analytically ! ! A67 A(16,33,36) 111.207 calculate D2E/DX2 analytically ! ! A68 A(34,33,35) 108.0771 calculate D2E/DX2 analytically ! ! A69 A(34,33,36) 110.1868 calculate D2E/DX2 analytically ! ! A70 A(35,33,36) 111.2158 calculate D2E/DX2 analytically ! ! A71 A(33,36,37) 109.3316 calculate D2E/DX2 analytically ! ! A72 A(33,36,38) 109.8215 calculate D2E/DX2 analytically ! ! A73 A(33,36,39) 109.5936 calculate D2E/DX2 analytically ! ! A74 A(37,36,38) 108.0693 calculate D2E/DX2 analytically ! ! A75 A(37,36,39) 110.4336 calculate D2E/DX2 analytically ! ! A76 A(38,36,39) 109.5703 calculate D2E/DX2 analytically ! ! A77 A(15,39,36) 108.868 calculate D2E/DX2 analytically ! ! A78 A(15,39,40) 107.7264 calculate D2E/DX2 analytically ! ! A79 A(15,39,41) 109.407 calculate D2E/DX2 analytically ! ! A80 A(36,39,40) 111.6132 calculate D2E/DX2 analytically ! ! A81 A(36,39,41) 111.0058 calculate D2E/DX2 analytically ! ! A82 A(40,39,41) 108.1457 calculate D2E/DX2 analytically ! ! A83 A(10,42,43) 110.8393 calculate D2E/DX2 analytically ! ! A84 A(10,42,44) 110.3039 calculate D2E/DX2 analytically ! ! A85 A(10,42,45) 110.3856 calculate D2E/DX2 analytically ! ! A86 A(43,42,44) 108.3795 calculate D2E/DX2 analytically ! ! A87 A(43,42,45) 108.4243 calculate D2E/DX2 analytically ! ! A88 A(44,42,45) 108.4354 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) 172.615 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,5) -7.7923 calculate D2E/DX2 analytically ! ! D3 D(3,1,12,13) -173.3051 calculate D2E/DX2 analytically ! ! D4 D(4,1,12,13) 6.2307 calculate D2E/DX2 analytically ! ! D5 D(14,2,10,7) -62.3979 calculate D2E/DX2 analytically ! ! D6 D(14,2,10,11) 57.399 calculate D2E/DX2 analytically ! ! D7 D(14,2,10,42) 174.7535 calculate D2E/DX2 analytically ! ! D8 D(1,3,5,6) -144.6078 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) 96.5822 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,46) -28.9518 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,8) 33.9441 calculate D2E/DX2 analytically ! ! D12 D(3,5,7,9) 149.0101 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,10) -91.2023 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,8) -81.751 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,9) 33.3151 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,10) 153.1026 calculate D2E/DX2 analytically ! ! D17 D(46,5,7,8) 158.6156 calculate D2E/DX2 analytically ! ! D18 D(46,5,7,9) -86.3183 calculate D2E/DX2 analytically ! ! D19 D(46,5,7,10) 33.4692 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,2) 67.2542 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,11) -53.0276 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,42) -172.2055 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,2) -57.7201 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,11) -178.0019 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,42) 62.8202 calculate D2E/DX2 analytically ! ! D26 D(9,7,10,2) -173.1373 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,11) 66.5809 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,42) -52.597 calculate D2E/DX2 analytically ! ! D29 D(2,10,42,43) -176.0494 calculate D2E/DX2 analytically ! ! D30 D(2,10,42,44) -56.0119 calculate D2E/DX2 analytically ! ! D31 D(2,10,42,45) 63.8034 calculate D2E/DX2 analytically ! ! D32 D(7,10,42,43) 60.1006 calculate D2E/DX2 analytically ! ! D33 D(7,10,42,44) -179.8619 calculate D2E/DX2 analytically ! ! D34 D(7,10,42,45) -60.0466 calculate D2E/DX2 analytically ! ! D35 D(11,10,42,43) -58.6308 calculate D2E/DX2 analytically ! ! D36 D(11,10,42,44) 61.4068 calculate D2E/DX2 analytically ! ! D37 D(11,10,42,45) -178.7779 calculate D2E/DX2 analytically ! ! D38 D(1,12,13,15) 167.884 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,17) 120.3137 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,39) -56.1826 calculate D2E/DX2 analytically ! ! D41 D(13,15,17,16) -176.5728 calculate D2E/DX2 analytically ! ! D42 D(13,15,17,18) 1.7094 calculate D2E/DX2 analytically ! ! D43 D(39,15,17,16) -0.2688 calculate D2E/DX2 analytically ! ! D44 D(39,15,17,18) 178.0134 calculate D2E/DX2 analytically ! ! D45 D(13,15,39,36) 147.1615 calculate D2E/DX2 analytically ! ! D46 D(13,15,39,40) 25.9702 calculate D2E/DX2 analytically ! ! D47 D(13,15,39,41) -91.3695 calculate D2E/DX2 analytically ! ! D48 D(17,15,39,36) -29.1342 calculate D2E/DX2 analytically ! ! D49 D(17,15,39,40) -150.3255 calculate D2E/DX2 analytically ! ! D50 D(17,15,39,41) 92.3347 calculate D2E/DX2 analytically ! ! D51 D(30,16,17,15) -177.4633 calculate D2E/DX2 analytically ! ! D52 D(30,16,17,18) 4.3094 calculate D2E/DX2 analytically ! ! D53 D(33,16,17,15) 4.2129 calculate D2E/DX2 analytically ! ! D54 D(33,16,17,18) -174.0144 calculate D2E/DX2 analytically ! ! D55 D(17,16,30,27) -70.9908 calculate D2E/DX2 analytically ! ! D56 D(17,16,30,31) 167.8186 calculate D2E/DX2 analytically ! ! D57 D(17,16,30,32) 53.3582 calculate D2E/DX2 analytically ! ! D58 D(33,16,30,27) 107.4052 calculate D2E/DX2 analytically ! ! D59 D(33,16,30,31) -13.7855 calculate D2E/DX2 analytically ! ! D60 D(33,16,30,32) -128.2458 calculate D2E/DX2 analytically ! ! D61 D(17,16,33,34) 142.8217 calculate D2E/DX2 analytically ! ! D62 D(17,16,33,35) -100.5166 calculate D2E/DX2 analytically ! ! D63 D(17,16,33,36) 22.2052 calculate D2E/DX2 analytically ! ! D64 D(30,16,33,34) -35.5828 calculate D2E/DX2 analytically ! ! D65 D(30,16,33,35) 81.0789 calculate D2E/DX2 analytically ! ! D66 D(30,16,33,36) -156.1994 calculate D2E/DX2 analytically ! ! D67 D(15,17,18,19) 122.8797 calculate D2E/DX2 analytically ! ! D68 D(15,17,18,20) 7.6745 calculate D2E/DX2 analytically ! ! D69 D(15,17,18,21) -114.0 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) -58.8176 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -174.0227 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,21) 64.3028 calculate D2E/DX2 analytically ! ! D73 D(17,18,21,22) 158.9191 calculate D2E/DX2 analytically ! ! D74 D(17,18,21,23) 43.7305 calculate D2E/DX2 analytically ! ! D75 D(17,18,21,24) -80.4287 calculate D2E/DX2 analytically ! ! D76 D(19,18,21,22) -78.5677 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,23) 166.2438 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,24) 42.0845 calculate D2E/DX2 analytically ! ! D79 D(20,18,21,22) 38.8647 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,23) -76.3238 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,24) 159.517 calculate D2E/DX2 analytically ! ! D82 D(18,21,24,25) -177.0764 calculate D2E/DX2 analytically ! ! D83 D(18,21,24,26) -61.5444 calculate D2E/DX2 analytically ! ! D84 D(18,21,24,27) 60.4014 calculate D2E/DX2 analytically ! ! D85 D(22,21,24,25) -57.176 calculate D2E/DX2 analytically ! ! D86 D(22,21,24,26) 58.3559 calculate D2E/DX2 analytically ! ! D87 D(22,21,24,27) -179.6983 calculate D2E/DX2 analytically ! ! D88 D(23,21,24,25) 59.3851 calculate D2E/DX2 analytically ! ! D89 D(23,21,24,26) 174.9171 calculate D2E/DX2 analytically ! ! D90 D(23,21,24,27) -63.1371 calculate D2E/DX2 analytically ! ! D91 D(21,24,27,28) 64.1474 calculate D2E/DX2 analytically ! ! D92 D(21,24,27,29) -178.753 calculate D2E/DX2 analytically ! ! D93 D(21,24,27,30) -58.5827 calculate D2E/DX2 analytically ! ! D94 D(25,24,27,28) -58.2699 calculate D2E/DX2 analytically ! ! D95 D(25,24,27,29) 58.8297 calculate D2E/DX2 analytically ! ! D96 D(25,24,27,30) 179.0 calculate D2E/DX2 analytically ! ! D97 D(26,24,27,28) -173.8993 calculate D2E/DX2 analytically ! ! D98 D(26,24,27,29) -56.7997 calculate D2E/DX2 analytically ! ! D99 D(26,24,27,30) 63.3706 calculate D2E/DX2 analytically ! ! D100 D(24,27,30,16) 79.9917 calculate D2E/DX2 analytically ! ! D101 D(24,27,30,31) -161.3967 calculate D2E/DX2 analytically ! ! D102 D(24,27,30,32) -43.4828 calculate D2E/DX2 analytically ! ! D103 D(28,27,30,16) -43.8138 calculate D2E/DX2 analytically ! ! D104 D(28,27,30,31) 74.7978 calculate D2E/DX2 analytically ! ! D105 D(28,27,30,32) -167.2882 calculate D2E/DX2 analytically ! ! D106 D(29,27,30,16) -159.3143 calculate D2E/DX2 analytically ! ! D107 D(29,27,30,31) -40.7028 calculate D2E/DX2 analytically ! ! D108 D(29,27,30,32) 77.2112 calculate D2E/DX2 analytically ! ! D109 D(16,33,36,37) -171.1291 calculate D2E/DX2 analytically ! ! D110 D(16,33,36,38) 70.4562 calculate D2E/DX2 analytically ! ! D111 D(16,33,36,39) -49.9579 calculate D2E/DX2 analytically ! ! D112 D(34,33,36,37) 69.9234 calculate D2E/DX2 analytically ! ! D113 D(34,33,36,38) -48.4913 calculate D2E/DX2 analytically ! ! D114 D(34,33,36,39) -168.9054 calculate D2E/DX2 analytically ! ! D115 D(35,33,36,37) -49.9025 calculate D2E/DX2 analytically ! ! D116 D(35,33,36,38) -168.3172 calculate D2E/DX2 analytically ! ! D117 D(35,33,36,39) 71.2687 calculate D2E/DX2 analytically ! ! D118 D(33,36,39,15) 52.4415 calculate D2E/DX2 analytically ! ! D119 D(33,36,39,40) 171.2247 calculate D2E/DX2 analytically ! ! D120 D(33,36,39,41) -68.0472 calculate D2E/DX2 analytically ! ! D121 D(37,36,39,15) 172.9451 calculate D2E/DX2 analytically ! ! D122 D(37,36,39,40) -68.2717 calculate D2E/DX2 analytically ! ! D123 D(37,36,39,41) 52.4564 calculate D2E/DX2 analytically ! ! D124 D(38,36,39,15) -68.1254 calculate D2E/DX2 analytically ! ! D125 D(38,36,39,40) 50.6578 calculate D2E/DX2 analytically ! ! D126 D(38,36,39,41) 171.3859 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831966 -1.136005 -1.299308 2 8 0 -3.422517 1.068040 0.470719 3 8 0 -3.055372 -1.758334 -1.314264 4 8 0 -1.249371 -1.091840 -2.391962 5 6 0 -3.755341 -2.013290 -0.089140 6 1 0 -4.251211 -2.970829 -0.266843 7 6 0 -4.807864 -0.959004 0.264379 8 1 0 -5.262132 -0.576607 -0.659309 9 1 0 -5.602848 -1.477864 0.816249 10 6 0 -4.347080 0.215345 1.135551 11 1 0 -3.864065 -0.198759 2.036269 12 8 0 -1.428267 -0.667892 -0.188558 13 1 0 0.025451 0.251259 -0.298899 14 1 0 -2.627793 0.530486 0.268704 15 7 0 0.878735 0.840257 -0.256376 16 7 0 3.189978 0.923038 -0.312124 17 6 0 2.047992 0.252572 -0.418827 18 6 0 2.048679 -1.225202 -0.693070 19 1 0 2.571299 -1.416867 -1.637667 20 1 0 1.010919 -1.529224 -0.843765 21 6 0 2.683794 -2.045808 0.445662 22 1 0 2.312847 -3.071781 0.354611 23 1 0 2.321615 -1.665713 1.409430 24 6 0 4.213933 -2.073995 0.425968 25 1 0 4.565245 -2.720969 1.237740 26 1 0 4.544326 -2.542464 -0.511568 27 6 0 4.888367 -0.706179 0.552684 28 1 0 4.667474 -0.253898 1.528110 29 1 0 5.974566 -0.843066 0.504547 30 6 0 4.491486 0.280568 -0.547011 31 1 0 5.218102 1.092199 -0.610326 32 1 0 4.483033 -0.208116 -1.526898 33 6 0 3.211314 2.339376 0.083623 34 1 0 4.088031 2.487609 0.718787 35 1 0 3.335609 2.952728 -0.816177 36 6 0 1.946421 2.718939 0.838051 37 1 0 1.920184 3.801973 0.978182 38 1 0 1.948540 2.248376 1.827082 39 6 0 0.727674 2.255170 0.055971 40 1 0 -0.190109 2.371479 0.635459 41 1 0 0.618231 2.823777 -0.874393 42 6 0 -5.524082 1.077885 1.566272 43 1 0 -6.243717 0.492504 2.147986 44 1 0 -5.177480 1.912102 2.184760 45 1 0 -6.038986 1.487236 0.688827 46 1 0 -3.035366 -2.142187 0.724494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.243557 0.000000 3 O 1.372675 3.362939 0.000000 4 O 1.239057 4.193160 2.206193 0.000000 5 C 2.435878 3.149414 1.433837 3.525896 0.000000 6 H 3.207071 4.188460 1.999316 4.130106 1.092861 7 C 3.366365 2.463873 2.490436 4.442597 1.531111 8 H 3.533916 2.714040 2.587516 4.401114 2.158604 9 H 4.337280 3.369698 3.332775 5.421660 2.125957 10 C 3.752397 1.422641 3.400811 4.873180 2.610908 11 H 4.016705 2.061720 3.783164 5.219525 2.796731 12 O 1.271168 2.724911 2.259148 2.250938 2.689843 13 H 2.524940 3.626007 3.815875 2.794637 4.412094 14 H 2.422642 0.980490 2.815548 3.407511 2.805390 15 N 3.513007 4.368217 4.832080 3.580860 5.444755 16 N 5.516712 6.660252 6.870112 5.300309 7.543818 17 C 4.213961 5.602031 5.557866 4.071032 6.238709 18 C 3.928726 6.045441 5.169279 3.712297 5.888332 19 H 4.425169 6.822455 5.646292 3.907956 6.540644 20 H 2.905880 5.303679 4.099827 2.774370 4.849847 21 C 4.925927 6.854466 6.009826 4.942868 6.461387 22 H 4.864376 7.074320 5.773046 4.914592 6.175776 23 H 4.986992 6.430369 6.028190 5.247080 6.268645 24 C 6.356831 8.257709 7.481366 6.225194 7.986135 25 H 7.062085 8.874078 8.094022 7.045463 8.455387 26 H 6.576911 8.801773 7.682095 6.261558 8.327240 27 C 6.984090 8.498551 8.227728 6.818467 8.765510 28 H 7.142487 8.265201 8.365690 7.146898 8.755270 29 H 8.017584 9.589507 9.256650 7.786971 9.817992 30 C 6.523701 8.017938 7.854989 6.184236 8.572140 31 H 7.425837 8.708016 8.779034 7.054959 9.509909 32 H 6.386861 8.253288 7.699086 5.864277 8.555501 33 C 6.278968 6.765637 7.616867 6.148127 8.216436 34 H 7.228393 7.647552 8.555089 7.139823 9.079060 35 H 6.607192 7.133051 7.955302 6.313768 8.687433 36 C 5.805610 5.629022 7.049565 5.930270 7.467514 37 H 6.606755 6.022986 7.805670 6.734489 8.195611 38 H 5.959914 5.664024 7.138691 6.259713 7.373463 39 C 4.459664 4.336516 5.683062 4.593860 6.191787 40 H 4.329141 3.489205 5.391336 4.720369 5.697554 41 H 4.675884 4.606472 5.889362 4.595977 6.568254 42 C 5.171515 2.370002 4.736682 6.216790 3.927365 43 H 5.830902 3.332212 5.217183 6.932876 4.180401 44 H 5.711580 2.594277 5.497147 6.737959 4.754136 45 H 5.341637 2.658798 4.842319 6.251664 4.251347 46 H 2.560536 3.243431 2.074676 3.742366 1.094065 6 7 8 9 10 6 H 0.000000 7 C 2.153950 0.000000 8 H 2.628362 1.098082 0.000000 9 H 2.286691 1.098079 1.762278 0.000000 10 C 3.482471 1.533088 2.164724 2.132103 0.000000 11 H 3.624717 2.146700 3.059983 2.479501 1.102760 12 O 3.643990 3.422218 3.863736 4.369533 3.324582 13 H 5.354691 5.014275 5.364121 5.992593 4.601953 14 H 3.896344 2.640323 3.004430 3.631009 1.951073 15 N 6.390683 5.987147 6.315070 6.966716 5.443999 16 N 8.398544 8.236499 8.591137 9.184299 7.707389 17 C 7.077667 6.995530 7.360929 7.940729 6.581370 18 C 6.551145 6.928185 7.339603 7.803060 6.806230 19 H 7.130260 7.634099 7.938883 8.534759 7.630127 20 H 5.486445 5.950745 6.347651 6.819105 5.972384 21 C 7.032611 7.572248 8.155811 8.314344 7.417678 22 H 6.594183 7.428088 8.039542 8.087762 7.467911 23 H 6.907623 7.255347 7.935934 7.948853 6.934327 24 C 8.540665 9.091872 9.654833 9.842605 8.890193 25 H 8.947407 9.586821 10.235938 10.252467 9.384132 26 H 8.809362 9.516979 10.002651 10.288907 9.453868 27 C 9.451569 9.703810 10.223421 10.522859 9.299593 28 H 9.494551 9.585208 10.172807 10.367465 9.035291 29 H 10.473248 10.785727 11.299953 11.598993 10.394940 30 C 9.331925 9.416623 9.791855 10.336640 8.997529 31 H 10.309901 10.270956 10.612380 11.213086 9.762667 32 H 9.247017 9.491747 9.790645 10.432046 9.232489 33 C 9.165717 8.672900 8.991895 9.633146 7.921324 34 H 10.015437 9.551051 9.935498 10.471276 8.745741 35 H 9.641065 9.098648 9.295266 10.108955 8.386073 36 C 8.485569 7.712115 8.066346 8.637424 6.779723 37 H 9.247002 8.273031 8.569655 9.192329 7.222691 38 H 8.370277 7.640571 8.133662 8.481162 6.651787 39 C 7.225272 6.404414 6.663959 7.388441 5.574900 40 H 6.771037 5.705565 6.007749 6.644386 4.709503 41 H 7.593288 6.711835 6.796141 7.750110 5.958029 42 C 4.623050 2.521271 2.785529 2.664693 1.521456 43 H 4.668635 2.777863 3.160286 2.463044 2.167734 44 H 5.541782 3.473864 3.780154 3.680439 2.160876 45 H 4.897324 2.771265 2.584651 2.999712 2.163287 46 H 1.774169 2.180224 3.053594 2.653622 2.729015 11 12 13 14 15 11 H 0.000000 12 O 3.332124 0.000000 13 H 4.558932 1.723459 0.000000 14 H 2.276938 1.756149 2.727609 0.000000 15 N 5.369350 2.757058 1.037699 3.559130 0.000000 16 N 7.518836 4.886155 3.235072 5.859857 2.313397 17 C 6.417445 3.603422 2.026093 4.734227 1.318683 18 C 6.592679 3.557285 2.535500 5.086929 2.413626 19 H 7.509694 4.319422 3.325099 5.870008 3.141234 20 H 5.816373 2.668486 2.106691 4.326687 2.444778 21 C 6.986850 4.382914 3.591333 5.906061 3.475696 22 H 7.016870 4.479916 4.086790 6.115033 4.211179 23 H 6.388076 4.196526 3.444639 5.533642 3.337169 24 C 8.447699 5.847152 4.845164 7.322381 4.481295 25 H 8.834730 6.493970 5.639603 7.953037 5.339014 26 H 9.093155 6.268191 5.316986 7.841629 4.994445 27 C 8.891769 6.360092 5.028900 7.622510 4.373007 28 H 8.546836 6.346369 5.014132 7.444614 4.328522 29 H 9.977974 7.437272 6.102052 8.714520 5.420339 30 C 8.758899 6.005958 4.473017 7.170215 3.667382 31 H 9.547606 6.888398 5.269515 7.914941 4.361062 32 H 9.075807 6.078323 4.646400 7.371130 3.962862 33 C 7.766333 5.535653 3.828351 6.115677 2.793543 34 H 8.496362 6.419502 4.747789 7.009651 3.736883 35 H 8.360838 6.016420 4.303795 6.527357 3.288182 36 C 6.611386 4.890099 3.327495 5.102638 2.422224 37 H 7.112168 5.705532 4.222383 5.647131 3.373501 38 H 6.310198 4.895942 3.493786 5.130547 2.732778 39 C 5.570225 3.640352 2.152837 3.778750 1.456831 40 H 4.697483 3.383757 2.326977 3.076698 2.069405 41 H 6.139922 4.104908 2.701930 4.135520 2.093838 42 C 2.146246 4.785694 5.912655 3.220530 6.661424 43 H 2.480538 5.476725 6.734086 4.075297 7.525371 44 H 2.490551 5.132797 5.999788 3.475779 6.617079 45 H 3.064059 5.164602 6.267427 3.567648 7.011908 46 H 2.486846 2.364313 4.018024 2.741722 5.017695 16 17 18 19 20 16 N 0.000000 17 C 1.328549 0.000000 18 C 2.462239 1.503006 0.000000 19 H 2.759526 2.132241 1.096417 0.000000 20 H 3.323331 2.104968 1.091826 1.754335 0.000000 21 C 3.105561 2.536560 1.540609 2.179101 2.174395 22 H 4.143969 3.423402 2.139456 2.602827 2.347467 23 H 3.227915 2.664059 2.165421 3.067420 2.610257 24 C 3.251995 3.289057 2.580895 2.718207 3.488308 25 H 4.191924 4.233524 3.506915 3.734229 4.287908 26 H 3.726090 3.748668 2.827786 2.535330 3.690796 27 C 2.507343 3.151312 3.144060 3.266729 4.202627 28 H 2.637164 3.302841 3.568635 3.970968 4.541216 29 H 3.397059 4.179836 4.122245 4.062087 5.189080 30 C 1.470327 2.447014 2.873323 2.785306 3.934178 31 H 2.056897 3.285003 3.927141 3.788984 4.962533 32 H 2.104086 2.714679 2.766914 2.264525 3.777243 33 C 1.470742 2.441418 3.828993 4.181127 4.546191 34 H 2.077778 3.232850 4.465117 4.806068 5.295766 35 H 2.096406 3.017729 4.373379 4.511361 5.049043 36 C 2.468724 2.770022 4.232143 4.860509 4.663749 37 H 3.400813 3.816571 5.299253 5.873918 5.706830 38 H 2.806045 3.006198 4.292660 5.081960 4.720468 39 C 2.823652 2.445213 3.797250 4.444234 3.900178 40 H 3.797483 3.257358 4.439963 5.209994 4.341204 41 H 3.246973 2.977053 4.298056 4.730763 4.370784 42 C 8.915559 7.871344 8.231375 9.056722 7.437172 43 H 9.758694 8.683233 8.932298 9.781686 8.103561 44 H 8.787891 7.857490 8.387011 9.259404 7.701362 45 H 9.300215 8.255332 8.641602 9.379947 7.819785 46 H 7.016059 5.734333 5.357038 6.127037 4.382646 21 22 23 24 25 21 C 0.000000 22 H 1.094767 0.000000 23 H 1.097494 1.757768 0.000000 24 C 1.530526 2.148209 2.171349 0.000000 25 H 2.150137 2.444644 2.485340 1.095887 0.000000 26 H 2.150474 2.451518 3.065839 1.098908 1.758517 27 C 2.581899 3.502658 2.871051 1.530307 2.152461 28 H 2.884028 3.855105 2.740503 2.175584 2.486203 29 H 3.504174 4.289271 3.852221 2.149695 2.459731 30 C 3.108887 4.098492 3.510557 2.562751 3.492850 31 H 4.169522 5.168205 4.480527 3.479517 4.287402 32 H 3.241198 4.055905 3.926619 2.714333 3.736899 33 C 4.431612 5.491931 4.311620 4.538754 5.363973 34 H 4.753772 5.847284 4.565885 4.572726 5.256076 35 H 5.196390 6.221857 5.226041 5.251887 6.158037 36 C 4.837406 5.822407 4.437614 5.318236 6.050669 37 H 5.921420 6.913141 5.499338 6.331921 7.043614 38 H 4.570441 5.532175 3.953949 5.077205 5.647022 39 C 4.740957 5.565821 4.443627 5.570688 6.394176 40 H 5.273307 5.997728 4.817335 6.261127 6.993509 41 H 5.451784 6.256179 5.317225 6.213548 7.126305 42 C 8.853386 8.950157 8.313056 10.298717 10.785812 43 H 9.436174 9.441139 8.863875 10.904802 11.313206 44 H 8.971574 9.181151 8.344959 10.352824 10.829723 45 H 9.414267 9.521000 8.964375 10.856971 11.421909 46 H 5.726764 5.440987 5.421569 7.255763 7.639876 26 27 28 29 30 26 H 0.000000 27 C 2.150103 0.000000 28 H 3.068060 1.097638 0.000000 29 H 2.442546 1.095848 1.761616 0.000000 30 C 2.823750 1.529874 2.150060 2.137254 0.000000 31 H 3.697905 2.166905 2.586132 2.358056 1.091203 32 H 2.546337 2.176470 3.060914 2.598962 1.095017 33 C 5.095443 3.508266 3.306360 4.235644 2.505041 34 H 5.198425 3.296727 2.916611 3.833838 2.576053 35 H 5.634796 4.203860 4.189510 4.807958 2.923857 36 C 6.021042 4.524148 4.088774 5.387491 3.787005 37 H 7.025480 5.414296 4.929515 6.183748 4.619318 38 H 5.929548 4.358448 3.707203 5.245474 3.996893 39 C 6.156803 5.131051 4.897412 6.109842 4.292892 40 H 6.919348 5.938834 5.593348 6.953679 5.261889 41 H 6.659009 5.721118 5.624986 6.636078 4.645125 42 C 10.899412 10.612697 10.278273 11.706247 10.267097 43 H 11.518078 11.309515 10.954243 12.400447 11.070344 44 H 11.028457 10.528074 10.101775 11.609574 10.179066 45 H 11.387973 11.146150 10.879532 12.238860 10.671184 46 H 7.690240 8.054637 7.971522 9.105765 8.008743 31 32 33 34 35 31 H 0.000000 32 H 1.752498 0.000000 33 C 2.462563 3.271202 0.000000 34 H 2.234004 3.530731 1.092721 0.000000 35 H 2.654755 3.436952 1.096034 1.771606 0.000000 36 C 3.930392 4.538175 1.520916 2.157367 2.172780 37 H 4.554394 5.378144 2.146263 2.548411 2.438108 38 H 4.238837 4.869002 2.154652 2.421357 3.067065 39 C 4.686193 4.761929 2.485221 3.432981 2.836998 40 H 5.695374 5.759197 3.446046 4.280527 3.856914 41 H 4.922084 4.955283 2.806513 3.832851 2.721059 42 C 10.960488 10.552907 8.949678 9.751834 9.364039 43 H 11.804288 11.360405 9.852418 10.619231 10.324846 44 H 10.795966 10.563959 8.658476 9.398403 9.086320 45 H 11.338690 10.885611 9.309160 10.176351 9.607067 46 H 8.964526 8.083051 7.714669 8.495754 8.301876 36 37 38 39 40 36 C 0.000000 37 H 1.092377 0.000000 38 H 1.095270 1.770621 0.000000 39 C 1.520552 2.159897 2.151138 0.000000 40 H 2.174059 2.572374 2.451314 1.091631 0.000000 41 H 2.169688 2.466573 3.065742 1.095841 1.771338 42 C 7.683214 7.948811 7.568233 6.538460 5.566962 43 H 8.587858 8.886524 8.384459 7.488912 6.516476 44 H 7.294832 7.443405 7.142911 6.286516 5.242636 45 H 8.081218 8.293980 8.104044 6.839438 5.915581 46 H 6.961439 7.743053 6.732909 5.826159 5.336346 41 42 43 44 45 41 H 0.000000 42 C 6.836153 0.000000 43 H 7.852129 1.094960 0.000000 44 H 6.616633 1.094796 1.775802 0.000000 45 H 6.967678 1.096633 1.777794 1.777785 0.000000 46 H 6.369144 4.155858 4.388786 4.812306 4.711233 46 46 H 0.000000 Stoichiometry C14H26N2O4 Framework group C1[X(C14H26N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839712 -1.294660 0.970291 2 8 0 3.360012 1.394950 -0.017305 3 8 0 3.093754 -1.841332 0.857303 4 8 0 1.224527 -1.595131 2.003019 5 6 0 3.841176 -1.698790 -0.357987 6 1 0 4.382313 -2.644419 -0.443440 7 6 0 4.845431 -0.543093 -0.346223 8 1 0 5.251926 -0.426630 0.667178 9 1 0 5.682538 -0.844462 -0.989811 10 6 0 4.347571 0.812895 -0.859828 11 1 0 3.913421 0.658212 -1.861659 12 8 0 1.443509 -0.541615 0.025932 13 1 0 -0.059903 0.242454 0.334632 14 1 0 2.589752 0.788282 -0.013571 15 7 0 -0.941932 0.781172 0.427520 16 7 0 -3.254939 0.744863 0.405496 17 6 0 -2.082217 0.122010 0.362845 18 6 0 -2.011630 -1.370267 0.198062 19 1 0 -2.550081 -1.850534 1.023620 20 1 0 -0.963823 -1.660122 0.298899 21 6 0 -2.569015 -1.850831 -1.155399 22 1 0 -2.146424 -2.842043 -1.348864 23 1 0 -2.200250 -1.191770 -1.951731 24 6 0 -4.095385 -1.949191 -1.210425 25 1 0 -4.388153 -2.346665 -2.188826 26 1 0 -4.426939 -2.683733 -0.463352 27 6 0 -4.838185 -0.633892 -0.965320 28 1 0 -4.613976 0.091491 -1.758011 29 1 0 -5.916428 -0.825362 -1.005489 30 6 0 -4.526372 0.006598 0.388585 31 1 0 -5.296920 0.732783 0.652468 32 1 0 -4.519836 -0.745032 1.184872 33 6 0 -3.340738 2.212796 0.435376 34 1 0 -4.205581 2.501509 -0.166896 35 1 0 -3.523421 2.532122 1.467824 36 6 0 -2.076893 2.849242 -0.122134 37 1 0 -2.104682 3.926316 0.057940 38 1 0 -2.025482 2.686915 -1.204087 39 6 0 -0.857965 2.230897 0.544155 40 1 0 0.068495 2.549950 0.062974 41 1 0 -0.805821 2.508602 1.602941 42 6 0 5.488553 1.813101 -0.971962 43 1 0 6.254868 1.453592 -1.666549 44 1 0 5.115639 2.775416 -1.337290 45 1 0 5.955454 1.971377 0.007608 46 1 0 3.152738 -1.616352 -1.204294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666602 0.1503488 0.1314758 Standard basis: 6-31+G(d) (6D, 7F) There are 432 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. 432 basis functions, 744 primitive gaussians, 432 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1679.3955029719 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1679.3585868540 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= 46. 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= 432 RedAO= T NBF= 432 NBsUse= 432 1.00D-06 NBFU= 432 Initial guess read from the checkpoint file: GG2RCI1-2.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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.01749 SCF Done: E(RwB97XD) = -959.373516013 A.U. after 1 cycles Convg = 0.4714D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 432 NBasis= 432 NAE= 78 NBE= 78 NFC= 0 NFV= 0 NROrb= 432 NOA= 78 NOB= 78 NVA= 354 NVB= 354 **** Warning!!: The largest alpha MO coefficient is 0.49714689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 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=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=5. 138 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 7.56D+01 2.97D+00. AX will form 138 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 138 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 4.87D+00 2.29D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 138 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 1.05D-01 2.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 138 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 1.17D-03 4.98D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 138 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 9.68D-06 2.96D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 138 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 5.48D-08 2.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 124 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 3.04D-10 1.20D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 22 vectors produced by pass 7 Test12= 2.76D-14 1.00D-09 XBig12= 1.73D-12 9.78D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 8 Test12= 2.76D-14 1.00D-09 XBig12= 4.51D-14 1.91D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 9 Test12= 2.76D-14 1.00D-09 XBig12= 1.97D-15 3.37D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 10 Test12= 2.76D-14 1.00D-09 XBig12= 2.01D-16 1.51D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 988 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 240.73 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.29830 -19.25991 -19.24366 -19.23011 -14.52160 Alpha occ. eigenvalues -- -14.50137 -10.44205 -10.42379 -10.35234 -10.34900 Alpha occ. eigenvalues -- -10.34772 -10.34519 -10.34436 -10.32264 -10.31626 Alpha occ. eigenvalues -- -10.30931 -10.30556 -10.30110 -10.29287 -10.28332 Alpha occ. eigenvalues -- -1.20105 -1.13068 -1.11224 -1.10087 -1.06595 Alpha occ. eigenvalues -- -1.04306 -0.93996 -0.90658 -0.88385 -0.88056 Alpha occ. eigenvalues -- -0.82866 -0.81369 -0.80444 -0.78398 -0.74605 Alpha occ. eigenvalues -- -0.71297 -0.68619 -0.67521 -0.66725 -0.63976 Alpha occ. eigenvalues -- -0.62703 -0.62221 -0.60920 -0.59382 -0.57648 Alpha occ. eigenvalues -- -0.56694 -0.56125 -0.55574 -0.55157 -0.55069 Alpha occ. eigenvalues -- -0.53853 -0.52806 -0.52471 -0.52012 -0.51343 Alpha occ. eigenvalues -- -0.50704 -0.49555 -0.48435 -0.47775 -0.47420 Alpha occ. eigenvalues -- -0.46490 -0.46297 -0.45092 -0.44848 -0.44674 Alpha occ. eigenvalues -- -0.43567 -0.43431 -0.42206 -0.41856 -0.41344 Alpha occ. eigenvalues -- -0.40693 -0.39873 -0.37633 -0.37110 -0.35306 Alpha occ. eigenvalues -- -0.34512 -0.33995 -0.33390 Alpha virt. eigenvalues -- 0.05070 0.06172 0.07066 0.07403 0.07505 Alpha virt. eigenvalues -- 0.08410 0.08523 0.08897 0.09640 0.09840 Alpha virt. eigenvalues -- 0.10112 0.10423 0.10915 0.11559 0.12113 Alpha virt. eigenvalues -- 0.12434 0.12782 0.12856 0.13063 0.13510 Alpha virt. eigenvalues -- 0.13803 0.14082 0.14487 0.14750 0.15155 Alpha virt. eigenvalues -- 0.15344 0.15568 0.16107 0.16620 0.16866 Alpha virt. eigenvalues -- 0.17277 0.17892 0.18035 0.18505 0.18841 Alpha virt. eigenvalues -- 0.19235 0.19604 0.19798 0.20385 0.20636 Alpha virt. eigenvalues -- 0.20828 0.21267 0.21456 0.21805 0.22098 Alpha virt. eigenvalues -- 0.22974 0.23144 0.23578 0.23750 0.24048 Alpha virt. eigenvalues -- 0.24197 0.24363 0.24796 0.25185 0.25555 Alpha virt. eigenvalues -- 0.25811 0.25960 0.26221 0.26644 0.27115 Alpha virt. eigenvalues -- 0.27366 0.28017 0.28293 0.28437 0.28594 Alpha virt. eigenvalues -- 0.29217 0.29900 0.30154 0.30465 0.30647 Alpha virt. eigenvalues -- 0.31395 0.31712 0.31822 0.32187 0.32274 Alpha virt. eigenvalues -- 0.32738 0.33093 0.33271 0.34031 0.34314 Alpha virt. eigenvalues -- 0.34623 0.35140 0.35199 0.35746 0.36204 Alpha virt. eigenvalues -- 0.36326 0.36976 0.37269 0.37602 0.37853 Alpha virt. eigenvalues -- 0.38384 0.39274 0.39480 0.39637 0.39719 Alpha virt. eigenvalues -- 0.40317 0.40895 0.41379 0.41537 0.42208 Alpha virt. eigenvalues -- 0.42610 0.43096 0.43388 0.43656 0.44134 Alpha virt. eigenvalues -- 0.44712 0.44755 0.45262 0.45996 0.46289 Alpha virt. eigenvalues -- 0.46598 0.47315 0.47533 0.48164 0.48904 Alpha virt. eigenvalues -- 0.49750 0.50333 0.50813 0.51166 0.52016 Alpha virt. eigenvalues -- 0.52553 0.54400 0.56300 0.57046 0.59535 Alpha virt. eigenvalues -- 0.60336 0.63780 0.65156 0.69131 0.70966 Alpha virt. eigenvalues -- 0.71401 0.73184 0.74518 0.74819 0.75368 Alpha virt. eigenvalues -- 0.75595 0.76827 0.77651 0.78464 0.79073 Alpha virt. eigenvalues -- 0.79637 0.80778 0.81458 0.83290 0.83647 Alpha virt. eigenvalues -- 0.84203 0.84499 0.85279 0.86306 0.86661 Alpha virt. eigenvalues -- 0.87342 0.87714 0.88870 0.89128 0.89857 Alpha virt. eigenvalues -- 0.90758 0.91854 0.93297 0.93625 0.94196 Alpha virt. eigenvalues -- 0.94341 0.96757 0.97181 0.99675 1.02188 Alpha virt. eigenvalues -- 1.02448 1.04266 1.05554 1.06100 1.06585 Alpha virt. eigenvalues -- 1.07661 1.07957 1.08176 1.08747 1.09541 Alpha virt. eigenvalues -- 1.10033 1.10925 1.11572 1.12977 1.14095 Alpha virt. eigenvalues -- 1.14822 1.15669 1.15762 1.15953 1.18926 Alpha virt. eigenvalues -- 1.20087 1.20434 1.20806 1.21522 1.23191 Alpha virt. eigenvalues -- 1.23754 1.24064 1.24549 1.25180 1.25337 Alpha virt. eigenvalues -- 1.25795 1.27061 1.28163 1.29773 1.30164 Alpha virt. eigenvalues -- 1.30656 1.31959 1.33924 1.35669 1.36714 Alpha virt. eigenvalues -- 1.37396 1.38721 1.39645 1.41457 1.43116 Alpha virt. eigenvalues -- 1.43939 1.44513 1.44794 1.45648 1.46800 Alpha virt. eigenvalues -- 1.47442 1.48055 1.48546 1.49778 1.51299 Alpha virt. eigenvalues -- 1.53940 1.54977 1.56255 1.56443 1.57879 Alpha virt. eigenvalues -- 1.59608 1.60488 1.62905 1.63487 1.63971 Alpha virt. eigenvalues -- 1.67874 1.69178 1.70322 1.72000 1.74221 Alpha virt. eigenvalues -- 1.75023 1.76392 1.79027 1.79750 1.82750 Alpha virt. eigenvalues -- 1.82931 1.84392 1.86282 1.87175 1.88712 Alpha virt. eigenvalues -- 1.90705 1.91002 1.91605 1.91845 1.93438 Alpha virt. eigenvalues -- 1.93914 1.94855 1.96043 1.97063 1.97270 Alpha virt. eigenvalues -- 1.98784 1.99140 1.99700 2.00816 2.01586 Alpha virt. eigenvalues -- 2.02191 2.02708 2.03391 2.04674 2.05525 Alpha virt. eigenvalues -- 2.06265 2.07544 2.08743 2.09873 2.10470 Alpha virt. eigenvalues -- 2.11524 2.13564 2.14597 2.15062 2.15666 Alpha virt. eigenvalues -- 2.17462 2.17722 2.19062 2.22698 2.23339 Alpha virt. eigenvalues -- 2.25634 2.26953 2.29702 2.30659 2.31555 Alpha virt. eigenvalues -- 2.34291 2.35236 2.36461 2.37718 2.38424 Alpha virt. eigenvalues -- 2.39500 2.40887 2.42566 2.44764 2.44933 Alpha virt. eigenvalues -- 2.46118 2.47507 2.49035 2.49868 2.50442 Alpha virt. eigenvalues -- 2.50725 2.52346 2.54241 2.55229 2.59057 Alpha virt. eigenvalues -- 2.59385 2.62040 2.63690 2.67239 2.68337 Alpha virt. eigenvalues -- 2.69947 2.72596 2.73791 2.75328 2.77698 Alpha virt. eigenvalues -- 2.78780 2.81410 2.82033 2.83246 2.84764 Alpha virt. eigenvalues -- 2.86364 2.87034 2.87703 2.88852 2.90471 Alpha virt. eigenvalues -- 2.97166 2.98013 3.06526 3.10998 3.12074 Alpha virt. eigenvalues -- 3.17784 3.29377 3.31765 3.32879 4.27378 Alpha virt. eigenvalues -- 4.31153 4.31558 4.36863 4.39825 4.42935 Alpha virt. eigenvalues -- 4.44372 4.45307 4.49105 4.54014 4.57534 Alpha virt. eigenvalues -- 4.60202 4.62432 4.65524 4.68812 4.71231 Alpha virt. eigenvalues -- 4.71932 4.72992 4.79359 4.82139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.479113 -0.001521 0.275769 0.460488 -0.112756 -0.001769 2 O -0.001521 8.703052 0.015119 -0.004560 0.041537 0.000333 3 O 0.275769 0.015119 8.524468 -0.100470 0.022325 -0.067241 4 O 0.460488 -0.004560 -0.100470 8.452551 0.021489 -0.000393 5 C -0.112756 0.041537 0.022325 0.021489 5.489197 0.463170 6 H -0.001769 0.000333 -0.067241 -0.000393 0.463170 0.508228 7 C -0.028235 -0.194580 -0.020889 -0.003226 -0.081187 -0.081212 8 H 0.006168 -0.002613 -0.003042 -0.000026 -0.035664 -0.000820 9 H -0.000039 0.009947 0.006457 0.000042 -0.024620 -0.004638 10 C -0.010377 0.233321 -0.040899 0.003431 0.070909 0.005680 11 H 0.005876 -0.055973 -0.000858 -0.000057 -0.017677 0.000007 12 O 0.323642 -0.001065 -0.181122 -0.177653 -0.017417 -0.000946 13 H 0.000978 0.000042 0.003119 0.002374 -0.000566 0.000001 14 H -0.006334 0.108558 0.003050 0.000711 0.000385 0.000018 15 N -0.019249 -0.007910 0.000664 0.019396 -0.003229 0.000023 16 N -0.003014 -0.000164 -0.000005 0.001232 -0.000412 0.000000 17 C -0.033579 -0.002912 0.003608 -0.034651 0.005003 -0.000025 18 C -0.001322 0.001193 -0.004253 0.006431 -0.003988 0.000048 19 H 0.001130 0.000000 0.000003 -0.000101 0.000037 0.000000 20 H 0.001045 0.000051 -0.000028 0.004899 -0.000375 0.000001 21 C 0.014304 -0.000185 -0.000270 0.008795 -0.002717 -0.000062 22 H -0.000360 0.000000 0.000006 0.000010 -0.000034 0.000000 23 H -0.000131 0.000001 -0.000003 0.000030 0.000046 0.000000 24 C -0.006156 0.000030 -0.000037 0.000528 0.000853 -0.000001 25 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000034 0.000000 0.000000 0.000003 0.000000 0.000000 27 C -0.000027 -0.000029 -0.000006 -0.000399 -0.000167 0.000000 28 H 0.000012 0.000000 0.000000 0.000000 -0.000001 0.000000 29 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.001168 -0.000008 0.000031 0.000935 -0.000035 0.000000 31 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000069 0.000000 0.000000 0.000003 -0.000001 0.000000 33 C -0.000621 -0.000326 0.000088 -0.000891 0.000006 0.000000 34 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000017 0.000000 0.000000 -0.000002 0.000000 0.000000 36 C -0.008689 -0.000526 -0.000522 -0.000955 -0.000291 -0.000001 37 H 0.000026 0.000003 0.000000 0.000000 -0.000001 0.000000 38 H -0.000009 0.000003 0.000000 0.000001 -0.000003 0.000000 39 C 0.005733 0.006735 0.001200 -0.000888 0.003954 -0.000005 40 H -0.000244 0.000352 0.000021 0.000018 0.000196 0.000000 41 H 0.000214 -0.000005 -0.000001 0.000087 -0.000009 0.000000 42 C -0.008235 -0.096343 0.002217 0.000182 -0.027598 -0.002539 43 H 0.000133 0.008287 0.000008 0.000000 -0.002500 0.000000 44 H -0.000463 -0.001595 0.000025 0.000001 -0.002235 0.000002 45 H 0.000147 -0.002185 -0.000113 0.000001 -0.000758 -0.000001 46 H -0.005016 -0.001054 -0.037339 0.000929 0.426373 -0.031688 7 8 9 10 11 12 1 C -0.028235 0.006168 -0.000039 -0.010377 0.005876 0.323642 2 O -0.194580 -0.002613 0.009947 0.233321 -0.055973 -0.001065 3 O -0.020889 -0.003042 0.006457 -0.040899 -0.000858 -0.181122 4 O -0.003226 -0.000026 0.000042 0.003431 -0.000057 -0.177653 5 C -0.081187 -0.035664 -0.024620 0.070909 -0.017677 -0.017417 6 H -0.081212 -0.000820 -0.004638 0.005680 0.000007 -0.000946 7 C 6.326079 0.394695 0.351888 -0.101193 -0.056865 -0.008908 8 H 0.394695 0.477417 -0.026607 -0.033775 0.004032 -0.001567 9 H 0.351888 -0.026607 0.507536 -0.036918 -0.000658 0.000870 10 C -0.101193 -0.033775 -0.036918 5.807709 0.400572 0.017172 11 H -0.056865 0.004032 -0.000658 0.400572 0.573533 -0.001729 12 O -0.008908 -0.001567 0.000870 0.017172 -0.001729 8.706940 13 H 0.000520 -0.000001 0.000000 -0.000935 -0.000006 0.078668 14 H 0.001762 -0.000192 -0.000171 -0.025161 -0.004970 0.059750 15 N 0.001831 -0.000070 0.000008 0.000512 -0.000380 -0.019049 16 N -0.000113 0.000000 0.000000 -0.000033 -0.000003 0.000173 17 C 0.000208 0.000020 0.000007 -0.001176 0.000088 0.079175 18 C 0.002953 -0.000015 0.000003 0.000552 -0.000088 -0.046581 19 H -0.000015 0.000000 0.000000 0.000003 0.000000 0.000454 20 H -0.000097 0.000000 0.000000 0.000078 0.000000 0.004077 21 C -0.001161 0.000005 0.000001 0.000604 0.000018 -0.000701 22 H -0.000006 0.000000 0.000000 0.000001 0.000000 0.000148 23 H -0.000011 0.000000 0.000000 0.000012 0.000000 0.000380 24 C 0.000060 0.000000 0.000000 -0.000012 0.000000 0.000721 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 27 C -0.000029 0.000000 0.000000 0.000044 0.000000 0.000222 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000042 0.000000 0.000000 -0.000063 -0.000001 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 33 C 0.000276 0.000000 0.000000 -0.000164 -0.000009 0.003120 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 35 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000006 36 C 0.000079 -0.000004 0.000003 -0.000683 -0.000020 -0.005284 37 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000006 38 H 0.000006 0.000000 0.000000 0.000028 0.000000 -0.000019 39 C -0.006353 0.000031 0.000010 -0.000845 0.000286 -0.000014 40 H -0.000320 0.000000 0.000000 0.000038 0.000001 0.002195 41 H 0.000083 0.000000 0.000000 -0.000010 0.000000 -0.000076 42 C -0.048804 -0.015173 -0.002739 -0.166414 -0.032054 0.012837 43 H 0.005545 0.000113 0.000843 -0.092774 -0.002005 0.000024 44 H 0.026758 -0.000094 0.000040 -0.087733 -0.004617 -0.000063 45 H -0.016831 0.002464 -0.000075 -0.041340 0.004196 -0.000030 46 H -0.094582 0.003347 0.000933 0.013389 0.003125 -0.001182 13 14 15 16 17 18 1 C 0.000978 -0.006334 -0.019249 -0.003014 -0.033579 -0.001322 2 O 0.000042 0.108558 -0.007910 -0.000164 -0.002912 0.001193 3 O 0.003119 0.003050 0.000664 -0.000005 0.003608 -0.004253 4 O 0.002374 0.000711 0.019396 0.001232 -0.034651 0.006431 5 C -0.000566 0.000385 -0.003229 -0.000412 0.005003 -0.003988 6 H 0.000001 0.000018 0.000023 0.000000 -0.000025 0.000048 7 C 0.000520 0.001762 0.001831 -0.000113 0.000208 0.002953 8 H -0.000001 -0.000192 -0.000070 0.000000 0.000020 -0.000015 9 H 0.000000 -0.000171 0.000008 0.000000 0.000007 0.000003 10 C -0.000935 -0.025161 0.000512 -0.000033 -0.001176 0.000552 11 H -0.000006 -0.004970 -0.000380 -0.000003 0.000088 -0.000088 12 O 0.078668 0.059750 -0.019049 0.000173 0.079175 -0.046581 13 H 0.236485 0.000077 0.129562 0.009173 0.003985 -0.032558 14 H 0.000077 0.255552 0.001167 0.000107 0.001111 0.000000 15 N 0.129562 0.001167 7.264220 -0.106414 0.351286 -0.113716 16 N 0.009173 0.000107 -0.106414 6.986696 0.347820 -0.169672 17 C 0.003985 0.001111 0.351286 0.347820 6.609191 -0.797147 18 C -0.032558 0.000000 -0.113716 -0.169672 -0.797147 7.720046 19 H -0.000207 0.000000 0.008354 0.004664 -0.029563 0.374411 20 H 0.006995 0.000016 -0.011937 0.016054 -0.099631 0.355411 21 C 0.010572 -0.000091 0.018195 0.142742 -0.626653 -0.226621 22 H -0.000029 0.000000 -0.000853 0.000044 0.035001 -0.083151 23 H -0.000117 0.000000 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0.480007 -0.025263 -0.088832 29 H -0.002562 -0.003590 0.386179 -0.025263 0.485215 -0.058159 30 C 0.023822 -0.022101 -0.093283 -0.088832 -0.058159 6.006756 31 H -0.000105 -0.000041 -0.044688 -0.001322 -0.003437 0.419361 32 H -0.000039 0.003375 -0.068987 0.003555 0.000004 0.401194 33 C 0.000119 -0.001458 -0.022049 -0.006881 0.004268 -0.107350 34 H 0.000001 0.000000 0.006098 0.000495 -0.000102 -0.020986 35 H 0.000000 0.000000 -0.000932 -0.000020 0.000011 0.005304 36 C -0.000301 0.000474 -0.013285 0.001847 0.000246 0.012734 37 H 0.000000 0.000000 0.000212 0.000002 0.000000 0.000169 38 H 0.000000 0.000000 0.001465 -0.000043 0.000000 0.001143 39 C -0.000175 0.000042 0.005495 0.001349 -0.000298 -0.021006 40 H 0.000000 0.000000 -0.000225 0.000000 0.000000 0.001089 41 H 0.000000 0.000000 0.000450 0.000000 0.000000 0.000482 42 C 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000001 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.000036 0.000713 -0.024993 0.005551 0.002263 -0.090871 16 N -0.075290 -0.026068 0.111107 -0.052221 -0.022503 -0.084846 17 C 0.021208 -0.010975 0.040986 -0.001486 -0.027253 -0.144479 18 C -0.015569 -0.000765 -0.040122 -0.009106 -0.004208 0.065457 19 H 0.000071 0.001955 0.002996 -0.000004 0.000022 -0.000055 20 H -0.000004 0.000082 -0.003455 0.000002 0.000004 0.002704 21 C -0.001092 -0.004727 -0.028269 0.001614 0.001976 0.041041 22 H 0.000003 -0.000012 0.000286 0.000000 0.000000 -0.000132 23 H -0.000006 0.000108 0.000281 0.000002 0.000000 0.000161 24 C 0.014742 0.006496 -0.007509 -0.000994 0.000247 0.009170 25 H -0.000105 -0.000039 0.000119 0.000001 0.000000 -0.000301 26 H -0.000041 0.003375 -0.001458 0.000000 0.000000 0.000474 27 C -0.044688 -0.068987 -0.022049 0.006098 -0.000932 -0.013285 28 H -0.001322 0.003555 -0.006881 0.000495 -0.000020 0.001847 29 H -0.003437 0.000004 0.004268 -0.000102 0.000011 0.000246 30 C 0.419361 0.401194 -0.107350 -0.020986 0.005304 0.012734 31 H 0.460805 -0.023869 -0.002093 -0.001049 0.000297 0.003685 32 H -0.023869 0.464343 0.001823 0.000094 0.000285 -0.000029 33 C -0.002093 0.001823 5.861114 0.404300 0.398554 -0.044858 34 H -0.001049 0.000094 0.404300 0.463773 -0.030614 -0.039446 35 H 0.000297 0.000285 0.398554 -0.030614 0.453879 -0.032468 36 C 0.003685 -0.000029 -0.044858 -0.039446 -0.032468 6.183880 37 H -0.000012 0.000002 -0.037927 -0.001126 -0.002945 0.363730 38 H 0.000002 -0.000002 -0.067595 -0.004095 0.003000 0.439935 39 C -0.000118 0.001253 -0.128078 0.026341 -0.007042 0.006997 40 H 0.000000 0.000000 0.025363 -0.000116 -0.000011 -0.045719 41 H -0.000001 -0.000004 -0.003569 0.000001 0.000650 -0.047189 42 C 0.000000 0.000000 -0.000099 0.000000 0.000000 0.000786 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 46 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000011 37 38 39 40 41 42 1 C 0.000026 -0.000009 0.005733 -0.000244 0.000214 -0.008235 2 O 0.000003 0.000003 0.006735 0.000352 -0.000005 -0.096343 3 O 0.000000 0.000000 0.001200 0.000021 -0.000001 0.002217 4 O 0.000000 0.000001 -0.000888 0.000018 0.000087 0.000182 5 C -0.000001 -0.000003 0.003954 0.000196 -0.000009 -0.027598 6 H 0.000000 0.000000 -0.000005 0.000000 0.000000 -0.002539 7 C 0.000000 0.000006 -0.006353 -0.000320 0.000083 -0.048804 8 H 0.000000 0.000000 0.000031 0.000000 0.000000 -0.015173 9 H 0.000000 0.000000 0.000010 0.000000 0.000000 -0.002739 10 C 0.000004 0.000028 -0.000845 0.000038 -0.000010 -0.166414 11 H 0.000000 0.000000 0.000286 0.000001 0.000000 -0.032054 12 O 0.000006 -0.000019 -0.000014 0.002195 -0.000076 0.012837 13 H -0.000054 -0.000206 -0.005719 -0.002176 -0.000511 -0.000287 14 H 0.000000 0.000000 -0.000202 0.000003 0.000001 0.011995 15 N 0.007078 0.006823 0.172645 -0.049547 -0.039471 0.001517 16 N 0.007803 0.012500 -0.047402 0.002312 0.007733 -0.000017 17 C 0.014667 -0.010799 -0.088402 0.005509 -0.023561 -0.000657 18 C 0.002350 -0.002815 -0.089277 -0.002718 -0.007401 0.000881 19 H 0.000000 0.000002 0.000341 0.000000 0.000027 0.000000 20 H 0.000000 0.000000 0.002186 -0.000007 -0.000008 0.000018 21 C -0.000362 0.001386 0.001476 0.000199 0.000307 -0.000024 22 H 0.000000 0.000000 0.000057 0.000000 0.000000 0.000000 23 H 0.000000 0.000010 0.002554 0.000001 0.000001 0.000002 24 C 0.000035 0.000147 0.001184 0.000050 0.000119 0.000051 25 H 0.000000 0.000000 -0.000175 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000042 0.000000 0.000000 0.000000 27 C 0.000212 0.001465 0.005495 -0.000225 0.000450 -0.000007 28 H 0.000002 -0.000043 0.001349 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000298 0.000000 0.000000 0.000000 30 C 0.000169 0.001143 -0.021006 0.001089 0.000482 0.000001 31 H -0.000012 0.000002 -0.000118 0.000000 -0.000001 0.000000 32 H 0.000002 -0.000002 0.001253 0.000000 -0.000004 0.000000 33 C -0.037927 -0.067595 -0.128078 0.025363 -0.003569 -0.000099 34 H -0.001126 -0.004095 0.026341 -0.000116 0.000001 0.000000 35 H -0.002945 0.003000 -0.007042 -0.000011 0.000650 0.000000 36 C 0.363730 0.439935 0.006997 -0.045719 -0.047189 0.000786 37 H 0.451633 -0.021101 -0.034725 -0.001221 -0.002265 0.000000 38 H -0.021101 0.451127 -0.067296 -0.003698 0.003157 0.000004 39 C -0.034725 -0.067296 5.793463 0.392530 0.422707 -0.001951 40 H -0.001221 -0.003698 0.392530 0.454871 -0.027162 -0.000573 41 H -0.002265 0.003157 0.422707 -0.027162 0.464703 0.000055 42 C 0.000000 0.000004 -0.001951 -0.000573 0.000055 5.923516 43 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.427693 44 H 0.000000 0.000000 -0.000082 0.000000 0.000000 0.419049 45 H 0.000000 0.000000 0.000022 0.000000 0.000000 0.404283 46 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.001775 43 44 45 46 1 C 0.000133 -0.000463 0.000147 -0.005016 2 O 0.008287 -0.001595 -0.002185 -0.001054 3 O 0.000008 0.000025 -0.000113 -0.037339 4 O 0.000000 0.000001 0.000001 0.000929 5 C -0.002500 -0.002235 -0.000758 0.426373 6 H 0.000000 0.000002 -0.000001 -0.031688 7 C 0.005545 0.026758 -0.016831 -0.094582 8 H 0.000113 -0.000094 0.002464 0.003347 9 H 0.000843 0.000040 -0.000075 0.000933 10 C -0.092774 -0.087733 -0.041340 0.013389 11 H -0.002005 -0.004617 0.004196 0.003125 12 O 0.000024 -0.000063 -0.000030 -0.001182 13 H 0.000000 0.000000 0.000000 -0.000066 14 H -0.000144 -0.000034 -0.000087 -0.000541 15 N 0.000000 0.000010 -0.000003 -0.000624 16 N 0.000000 0.000000 0.000000 -0.000005 17 C 0.000000 0.000001 -0.000006 0.000283 18 C 0.000001 0.000000 0.000001 -0.000350 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000004 21 C 0.000000 0.000000 0.000000 0.000394 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000018 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 -0.000005 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 -0.000002 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000001 0.000009 -0.000004 0.000011 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 39 C 0.000004 -0.000082 0.000022 -0.000013 40 H 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 42 C 0.427693 0.419049 0.404283 0.001775 43 H 0.487300 -0.023805 -0.027197 0.000000 44 H -0.023805 0.481213 -0.026623 -0.000003 45 H -0.027197 -0.026623 0.482774 0.000002 46 H 0.000000 -0.000003 0.000002 0.494209 Mulliken atomic charges: 1 1 C 0.674434 2 O -0.755012 3 O -0.401081 4 O -0.660294 5 C -0.211240 6 H 0.213829 7 C -0.368083 8 H 0.231372 9 H 0.217878 10 C 0.086444 11 H 0.186232 12 O -0.827167 13 H 0.558797 14 H 0.593388 15 N -0.521965 16 N -0.059853 17 C 0.234270 18 C -0.501141 19 H 0.266156 20 H 0.265806 21 C -0.297471 22 H 0.235094 23 H 0.235860 24 C -0.587540 25 H 0.224874 26 H 0.226607 27 C -0.326151 28 H 0.234408 29 H 0.232199 30 C -0.258396 31 H 0.248563 32 H 0.250130 33 C -0.328468 34 H 0.253055 35 H 0.261508 36 C -0.573172 37 H 0.254018 38 H 0.256942 39 C -0.348701 40 H 0.248989 41 H 0.250466 42 C -0.803347 43 H 0.218474 44 H 0.220239 45 H 0.221362 46 H 0.227686 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.674434 2 O -0.161624 3 O -0.401081 4 O -0.660294 5 C 0.230275 7 C 0.081166 10 C 0.272677 12 O -0.827167 15 N 0.036832 16 N -0.059853 17 C 0.234270 18 C 0.030821 21 C 0.173483 24 C -0.136059 27 C 0.140456 30 C 0.240297 33 C 0.186096 36 C -0.062212 39 C 0.150754 42 C -0.143271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 2.170145 2 O -0.999979 3 O -1.184382 4 O -1.257209 5 C 0.646879 6 H -0.063751 7 C -0.011591 8 H -0.029179 9 H -0.037030 10 C 0.701917 11 H -0.130436 12 O -1.451731 13 H 0.661982 14 H 0.560927 15 N -1.103409 16 N -0.947377 17 C 1.205878 18 C -0.020676 19 H 0.011716 20 H 0.047141 21 C 0.143955 22 H -0.043881 23 H -0.035067 24 C 0.139413 25 H -0.048334 26 H -0.054336 27 C 0.073296 28 H -0.032254 29 H -0.043348 30 C 0.458738 31 H -0.006952 32 H -0.037556 33 C 0.387275 34 H -0.006416 35 H -0.030633 36 C 0.039045 37 H 0.015091 38 H -0.015331 39 C 0.398279 40 H -0.000886 41 H -0.032393 42 C 0.045535 43 H -0.013574 44 H -0.028921 45 H -0.021828 46 H -0.018748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 2.170145 2 O -0.439052 3 O -1.184382 4 O -1.257209 5 C 0.564380 6 H 0.000000 7 C -0.077801 8 H 0.000000 9 H 0.000000 10 C 0.571481 11 H 0.000000 12 O -1.451731 13 H 0.000000 14 H 0.000000 15 N -0.441427 16 N -0.947377 17 C 1.205878 18 C 0.038180 19 H 0.000000 20 H 0.000000 21 C 0.065007 22 H 0.000000 23 H 0.000000 24 C 0.036743 25 H 0.000000 26 H 0.000000 27 C -0.002307 28 H 0.000000 29 H 0.000000 30 C 0.414230 31 H 0.000000 32 H 0.000000 33 C 0.350226 34 H 0.000000 35 H 0.000000 36 C 0.038805 37 H 0.000000 38 H 0.000000 39 C 0.365000 40 H 0.000000 41 H 0.000000 42 C -0.018789 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 8456.3096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9751 Y= 4.9172 Z= -6.2407 Tot= 16.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.9893 YY= -118.4137 ZZ= -132.3434 XY= -7.3233 XZ= -16.4228 YZ= 12.9094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5928 YY= -5.8316 ZZ= -19.7613 XY= -7.3233 XZ= -16.4228 YZ= 12.9094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7582 YYY= 34.1268 ZZZ= -25.2479 XYY= -61.1633 XXY= -5.1748 XXZ= -37.9063 XZZ= -21.7601 YZZ= 24.4577 YYZ= -17.5877 XYZ= 12.3353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.9476 YYYY= -1901.9918 ZZZZ= -744.2914 XXXY= -183.1949 XXXZ= -184.4778 YYYX= -102.6206 YYYZ= 55.6669 ZZZX= -35.4135 ZZZY= 52.8605 XXYY= -1719.4398 XXZZ= -1531.8219 YYZZ= -473.3317 XXYZ= 56.5577 YYXZ= -56.8425 ZZXY= 29.3485 N-N= 1.679358586854D+03 E-N=-5.593394409263D+03 KE= 9.504724672408D+02 Exact polarizability: 264.246 3.495 238.993 -5.782 -0.976 218.953 Approx polarizability: 205.434 -0.229 187.770 -4.753 -2.814 183.686 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 --- -2.2431 -0.0005 -0.0003 0.0002 8.5868 16.9247 Low frequencies --- 17.6131 19.6606 29.7554 Diagonal vibrational polarizability: 364.2365861 397.5436804 327.0875231 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 -- 17.3960 19.0715 28.1213 Red. masses -- 4.6490 4.5500 3.9926 Frc consts -- 0.0008 0.0010 0.0019 IR Inten -- 2.0635 3.4684 6.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.12 0.03 -0.10 0.01 -0.01 0.03 -0.01 2 8 -0.04 -0.01 -0.10 -0.16 0.01 -0.02 -0.04 0.00 -0.14 3 8 0.02 0.03 0.09 0.07 -0.01 0.03 0.01 0.06 0.11 4 8 0.07 0.08 0.16 0.03 -0.14 0.00 -0.06 0.11 -0.02 5 6 -0.03 -0.03 0.05 0.08 0.03 0.04 0.09 -0.01 0.15 6 1 -0.03 -0.03 0.08 0.16 0.07 0.07 0.12 0.00 0.26 7 6 -0.04 -0.02 -0.06 -0.01 0.11 0.04 0.05 0.02 0.13 8 1 0.01 0.04 -0.08 -0.04 0.17 0.05 -0.03 0.12 0.15 9 1 -0.07 -0.05 -0.08 0.02 0.17 0.06 0.11 0.00 0.22 10 6 -0.07 -0.05 -0.11 -0.11 0.06 0.00 0.04 -0.03 -0.02 11 1 -0.11 -0.11 -0.08 -0.10 0.00 0.01 0.12 -0.13 -0.03 12 8 -0.02 -0.02 0.09 -0.01 -0.14 -0.01 0.02 -0.06 -0.10 13 1 -0.01 -0.01 0.11 0.01 -0.12 0.02 0.02 -0.03 -0.14 14 1 -0.04 -0.02 -0.03 -0.11 -0.06 -0.01 -0.02 -0.03 -0.14 15 7 -0.01 -0.01 0.10 0.04 -0.07 0.02 0.02 -0.03 -0.11 16 7 -0.01 -0.01 -0.01 0.04 0.04 -0.02 0.02 -0.03 0.03 17 6 0.00 -0.01 0.02 0.01 -0.02 0.01 0.02 -0.03 -0.07 18 6 0.01 0.00 -0.03 -0.06 -0.03 0.04 0.01 -0.02 -0.14 19 1 -0.03 -0.04 -0.07 -0.09 0.01 0.04 0.06 -0.06 -0.12 20 1 0.01 0.00 0.01 -0.07 -0.07 0.07 0.01 -0.02 -0.22 21 6 0.08 0.04 -0.07 -0.06 -0.03 0.04 -0.08 0.04 -0.12 22 1 0.09 0.05 -0.09 -0.10 -0.06 0.07 -0.09 0.05 -0.19 23 1 0.11 0.07 -0.03 -0.01 -0.07 0.04 -0.14 0.07 -0.12 24 6 0.08 0.04 -0.15 -0.06 0.05 0.02 -0.09 0.03 -0.02 25 1 0.13 0.08 -0.18 -0.06 0.04 0.02 -0.15 0.07 -0.02 26 1 0.04 0.02 -0.19 -0.11 0.08 0.03 -0.03 0.00 -0.03 27 6 0.07 0.03 -0.14 0.00 0.09 -0.02 -0.07 0.02 0.08 28 1 0.11 0.06 -0.10 0.06 0.06 -0.03 -0.13 0.05 0.09 29 1 0.07 0.04 -0.21 -0.01 0.14 -0.04 -0.08 0.02 0.15 30 6 0.00 -0.02 -0.10 0.00 0.10 -0.03 0.02 -0.03 0.08 31 1 -0.02 -0.03 -0.12 0.03 0.14 -0.06 0.04 -0.04 0.16 32 1 -0.05 -0.05 -0.13 -0.05 0.11 -0.02 0.07 -0.06 0.06 33 6 -0.01 -0.02 0.05 0.11 0.04 -0.06 0.02 -0.03 0.13 34 1 0.01 0.01 0.03 0.13 0.07 -0.08 -0.01 0.01 0.20 35 1 -0.05 -0.06 0.06 0.11 0.08 -0.07 0.09 -0.10 0.16 36 6 0.01 0.01 0.13 0.15 -0.03 -0.05 -0.01 0.00 0.09 37 1 0.00 0.00 0.17 0.20 -0.03 -0.08 0.00 -0.01 0.15 38 1 0.06 0.05 0.13 0.16 -0.06 -0.05 -0.08 0.06 0.07 39 6 -0.02 -0.01 0.16 0.11 -0.08 -0.02 0.03 -0.04 -0.03 40 1 0.00 0.01 0.21 0.13 -0.13 -0.02 0.00 -0.01 -0.07 41 1 -0.06 -0.05 0.17 0.11 -0.05 -0.03 0.10 -0.10 -0.01 42 6 -0.09 -0.05 -0.21 -0.19 0.15 -0.02 0.02 -0.01 -0.01 43 1 -0.11 -0.08 -0.22 -0.16 0.19 -0.01 0.08 -0.03 0.06 44 1 -0.11 -0.07 -0.25 -0.26 0.11 -0.04 0.01 -0.04 -0.10 45 1 -0.05 0.01 -0.24 -0.20 0.21 -0.02 -0.05 0.08 0.01 46 1 -0.07 -0.08 0.08 0.09 -0.04 0.03 0.14 -0.10 0.10 4 5 6 A A A Frequencies -- 51.2262 55.7028 74.6775 Red. masses -- 5.3261 3.9114 5.6372 Frc consts -- 0.0082 0.0072 0.0185 IR Inten -- 14.3074 5.9259 1.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.07 0.02 -0.01 0.04 0.03 0.03 0.00 2 8 0.14 0.00 0.12 0.01 -0.04 0.25 -0.14 -0.11 -0.06 3 8 0.10 0.08 0.01 0.01 -0.02 0.03 -0.01 -0.02 -0.08 4 8 0.16 0.09 0.11 0.03 0.01 0.06 0.18 0.27 0.16 5 6 0.02 0.03 -0.04 -0.02 -0.04 0.01 -0.06 -0.02 -0.11 6 1 -0.03 0.01 -0.08 0.00 -0.03 0.03 -0.08 -0.03 -0.16 7 6 0.07 -0.01 -0.11 -0.05 -0.02 -0.07 -0.04 -0.04 -0.07 8 1 0.20 -0.08 -0.15 0.10 -0.07 -0.12 -0.02 -0.11 -0.07 9 1 -0.01 -0.02 -0.22 -0.13 0.01 -0.21 -0.05 -0.01 -0.10 10 6 0.07 0.03 0.01 -0.13 0.00 0.06 -0.02 0.00 0.01 11 1 0.00 0.10 0.03 -0.30 0.04 0.13 0.12 0.09 -0.06 12 8 0.04 0.05 0.07 0.01 -0.03 0.03 -0.10 -0.16 -0.10 13 1 -0.05 -0.13 0.01 0.05 0.05 -0.10 0.00 -0.02 -0.03 14 1 0.11 0.04 0.10 -0.02 0.01 0.24 -0.12 -0.13 -0.18 15 7 -0.05 -0.11 -0.01 0.04 0.05 -0.12 0.01 0.00 -0.02 16 7 -0.05 -0.01 -0.05 0.04 0.00 -0.01 0.01 0.00 0.03 17 6 -0.07 -0.06 -0.04 0.05 0.02 -0.07 0.01 0.00 0.02 18 6 -0.14 -0.07 -0.06 0.08 0.03 -0.11 0.01 0.00 0.02 19 1 -0.12 -0.05 -0.04 0.13 0.00 -0.09 -0.01 0.00 0.01 20 1 -0.14 -0.10 -0.09 0.09 0.05 -0.17 0.01 0.00 0.04 21 6 -0.19 -0.04 -0.04 0.01 0.05 -0.09 0.04 0.01 0.01 22 1 -0.24 -0.06 -0.05 0.03 0.07 -0.14 0.03 0.00 0.01 23 1 -0.19 -0.06 -0.05 -0.06 0.09 -0.09 0.06 0.01 0.02 24 6 -0.20 0.02 -0.01 0.01 0.00 0.00 0.04 0.02 -0.02 25 1 -0.23 0.02 0.00 -0.04 0.02 0.01 0.05 0.04 -0.04 26 1 -0.22 0.04 0.01 0.08 -0.02 0.00 0.02 0.01 -0.04 27 6 -0.14 0.05 -0.01 -0.02 -0.02 0.07 0.04 0.02 -0.01 28 1 -0.12 0.03 -0.02 -0.10 0.00 0.07 0.06 0.03 0.00 29 1 -0.15 0.10 0.01 -0.01 -0.06 0.15 0.04 0.02 -0.04 30 6 -0.08 0.05 -0.02 0.06 -0.03 0.06 0.01 -0.01 0.01 31 1 -0.04 0.09 -0.01 0.06 -0.05 0.12 0.01 -0.01 0.01 32 1 -0.10 0.05 -0.02 0.12 -0.04 0.05 0.00 -0.02 -0.01 33 6 0.01 -0.01 -0.05 0.01 -0.01 0.04 0.02 0.00 0.04 34 1 0.04 0.03 -0.08 -0.03 -0.01 0.11 -0.01 0.00 0.09 35 1 -0.01 -0.01 -0.05 0.08 -0.04 0.06 0.08 0.00 0.05 36 6 0.06 -0.06 0.00 -0.04 0.03 -0.03 -0.01 -0.01 -0.03 37 1 0.10 -0.06 0.01 -0.05 0.03 -0.01 0.00 -0.01 -0.04 38 1 0.08 -0.05 0.00 -0.10 0.05 -0.04 -0.07 -0.03 -0.03 39 6 0.01 -0.12 0.03 0.02 0.05 -0.12 0.02 0.00 -0.08 40 1 0.04 -0.15 0.07 -0.02 0.07 -0.18 0.00 -0.02 -0.14 41 1 -0.02 -0.15 0.04 0.09 0.04 -0.12 0.09 0.04 -0.09 42 6 0.09 0.01 -0.01 -0.15 0.00 -0.09 -0.03 0.04 0.27 43 1 0.04 0.03 -0.06 -0.25 0.03 -0.21 0.08 0.12 0.35 44 1 0.09 0.04 0.06 -0.21 0.01 -0.01 0.01 0.06 0.31 45 1 0.14 -0.05 -0.02 0.00 -0.02 -0.16 -0.17 -0.05 0.36 46 1 -0.03 0.07 0.00 -0.04 -0.09 0.02 -0.08 0.02 -0.08 7 8 9 A A A Frequencies -- 79.0224 81.7352 95.1127 Red. masses -- 5.6400 3.1297 2.8469 Frc consts -- 0.0208 0.0123 0.0152 IR Inten -- 4.7671 2.8376 0.7900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.13 0.02 -0.02 0.03 0.00 0.01 -0.02 2 8 0.07 -0.03 0.20 0.03 0.01 -0.02 0.00 -0.02 0.02 3 8 -0.05 0.12 0.03 0.04 0.01 0.02 0.00 0.02 0.01 4 8 -0.14 0.21 -0.14 0.02 -0.09 0.01 -0.01 0.03 -0.02 5 6 0.02 -0.03 0.05 0.02 0.02 0.01 0.02 -0.01 0.02 6 1 0.03 -0.03 0.19 0.01 0.01 -0.01 0.02 -0.01 0.04 7 6 0.01 -0.03 -0.04 0.03 0.01 0.00 0.01 -0.01 0.00 8 1 0.14 -0.05 -0.09 0.03 0.02 0.00 0.03 0.00 -0.01 9 1 -0.07 -0.03 -0.15 0.03 0.00 0.00 0.00 -0.01 -0.02 10 6 -0.04 -0.01 0.05 0.03 0.00 -0.01 0.00 -0.01 0.00 11 1 -0.18 0.01 0.11 0.04 -0.01 -0.01 -0.01 -0.01 0.01 12 8 -0.01 0.00 -0.23 0.01 0.02 0.07 -0.01 -0.02 -0.04 13 1 -0.01 -0.08 -0.02 -0.04 -0.03 -0.01 0.01 0.00 0.04 14 1 0.01 0.05 0.11 0.04 0.00 0.01 0.00 -0.01 0.00 15 7 0.00 -0.07 0.05 -0.04 -0.02 -0.04 0.01 -0.02 0.09 16 7 0.00 -0.01 0.06 -0.04 -0.02 0.12 0.01 -0.04 0.08 17 6 -0.01 -0.05 0.07 -0.05 -0.02 0.07 0.01 -0.03 0.09 18 6 -0.04 -0.05 0.11 -0.06 -0.02 0.07 0.01 -0.02 0.01 19 1 -0.11 -0.01 0.09 -0.13 -0.03 0.02 0.00 -0.09 -0.05 20 1 -0.06 -0.08 0.19 -0.07 -0.04 0.14 0.01 -0.03 -0.01 21 6 0.04 -0.08 0.09 0.03 0.04 0.02 0.02 0.13 -0.05 22 1 0.00 -0.12 0.17 0.01 0.03 0.01 0.04 0.17 -0.18 23 1 0.14 -0.14 0.09 0.11 0.06 0.07 0.01 0.24 0.03 24 6 0.03 0.00 -0.02 0.03 0.09 -0.10 0.02 0.10 -0.07 25 1 0.09 0.01 -0.04 0.09 0.18 -0.15 0.03 0.20 -0.11 26 1 -0.07 0.03 -0.04 -0.05 0.05 -0.18 0.05 0.01 -0.15 27 6 0.09 0.05 -0.09 0.04 0.09 -0.05 -0.03 0.05 0.08 28 1 0.22 0.04 -0.06 0.11 0.15 0.02 -0.11 0.12 0.13 29 1 0.08 0.11 -0.21 0.04 0.11 -0.15 -0.03 0.00 0.12 30 6 -0.01 0.02 -0.05 -0.04 -0.02 0.02 0.02 -0.05 0.11 31 1 -0.02 0.03 -0.11 -0.06 -0.04 0.04 0.03 -0.08 0.21 32 1 -0.10 0.01 -0.06 -0.08 -0.08 -0.04 0.08 -0.10 0.06 33 6 0.05 -0.01 0.07 -0.02 -0.02 0.13 -0.03 -0.03 -0.18 34 1 0.05 0.02 0.10 -0.11 -0.01 0.27 0.03 -0.17 -0.34 35 1 0.09 -0.01 0.08 0.16 -0.01 0.16 -0.17 0.14 -0.26 36 6 0.06 -0.05 0.03 -0.10 -0.06 -0.09 0.01 -0.09 -0.14 37 1 0.09 -0.05 0.02 -0.07 -0.05 -0.16 -0.01 -0.07 -0.26 38 1 0.02 -0.06 0.03 -0.26 -0.13 -0.08 0.13 -0.21 -0.11 39 6 0.06 -0.07 0.01 0.00 -0.01 -0.21 -0.05 -0.01 0.06 40 1 0.05 -0.12 -0.03 -0.07 -0.08 -0.40 0.00 0.00 0.17 41 1 0.10 -0.05 0.00 0.18 0.11 -0.26 -0.21 0.03 0.05 42 6 -0.05 -0.02 -0.08 0.04 0.00 -0.02 -0.01 0.00 -0.01 43 1 -0.13 -0.01 -0.17 0.03 -0.01 -0.02 -0.01 0.00 -0.01 44 1 -0.09 -0.01 -0.03 0.04 0.00 -0.03 -0.02 0.00 -0.01 45 1 0.06 -0.02 -0.13 0.04 0.01 -0.02 0.00 0.01 -0.01 46 1 0.07 -0.12 0.00 0.00 0.03 0.02 0.02 -0.03 0.01 10 11 12 A A A Frequencies -- 102.4068 128.7466 172.3182 Red. masses -- 5.8047 4.5916 2.5205 Frc consts -- 0.0359 0.0448 0.0441 IR Inten -- 12.4952 16.4625 0.2842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 -0.10 0.04 0.07 0.00 0.00 -0.02 2 8 -0.03 0.20 -0.03 -0.02 -0.03 -0.06 0.01 -0.01 0.01 3 8 -0.16 -0.19 -0.10 -0.02 0.22 0.11 0.00 0.00 -0.02 4 8 -0.03 0.14 0.05 -0.15 -0.11 -0.01 0.01 0.02 -0.01 5 6 -0.13 0.01 -0.06 -0.16 0.07 0.00 0.02 0.00 0.00 6 1 -0.10 0.04 -0.16 -0.25 0.02 -0.02 0.02 0.00 0.00 7 6 -0.17 0.05 0.12 -0.05 -0.03 -0.19 0.02 0.00 0.02 8 1 -0.35 0.06 0.19 0.16 -0.09 -0.26 -0.01 0.01 0.03 9 1 -0.04 0.06 0.28 -0.20 -0.10 -0.36 0.04 0.01 0.05 10 6 -0.07 0.05 0.02 0.00 0.03 -0.07 0.01 -0.01 0.01 11 1 -0.07 0.02 0.03 0.05 0.15 -0.10 0.00 -0.02 0.02 12 8 0.06 0.18 0.09 -0.11 0.05 0.08 -0.01 -0.01 -0.02 13 1 0.07 -0.10 0.01 0.05 -0.06 0.01 -0.04 -0.04 0.15 14 1 -0.03 0.21 0.08 -0.01 -0.04 -0.07 0.01 0.00 0.00 15 7 0.06 -0.10 -0.01 0.05 -0.04 0.00 -0.02 -0.02 0.17 16 7 0.07 -0.05 0.03 0.06 -0.02 -0.01 -0.03 0.02 -0.10 17 6 0.05 -0.07 0.00 0.05 -0.03 -0.01 -0.03 0.01 0.05 18 6 0.02 -0.07 -0.03 0.04 -0.03 -0.04 -0.03 0.02 0.01 19 1 0.02 -0.08 -0.03 0.05 -0.04 -0.04 -0.10 -0.01 -0.06 20 1 0.01 -0.10 -0.05 0.04 -0.04 -0.06 -0.04 0.00 0.06 21 6 -0.01 -0.02 -0.04 0.02 0.00 -0.04 0.03 0.13 -0.06 22 1 -0.04 -0.03 -0.07 0.02 0.01 -0.07 0.15 0.21 -0.21 23 1 0.00 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 0.29 0.02 24 6 -0.02 0.02 -0.03 0.02 -0.02 0.01 0.04 -0.05 0.00 25 1 -0.03 0.06 -0.04 -0.01 -0.01 0.01 0.03 -0.08 0.02 26 1 -0.03 0.01 -0.05 0.05 -0.02 0.01 0.17 -0.10 0.02 27 6 0.02 0.03 0.02 0.01 -0.02 0.04 -0.09 -0.13 0.03 28 1 0.02 0.05 0.03 -0.02 -0.02 0.02 -0.30 -0.16 -0.05 29 1 0.01 0.06 0.02 0.01 -0.03 0.08 -0.08 -0.28 0.19 30 6 0.05 -0.01 0.03 0.05 -0.01 0.02 -0.05 0.03 -0.05 31 1 0.07 0.00 0.06 0.06 0.00 0.03 -0.04 0.07 -0.16 32 1 0.05 -0.03 0.01 0.06 0.00 0.03 -0.07 0.13 0.04 33 6 0.11 -0.04 0.01 0.09 -0.02 0.01 0.05 0.02 0.07 34 1 0.10 -0.02 0.04 0.08 0.01 0.05 0.00 0.14 0.21 35 1 0.16 -0.02 0.02 0.14 -0.03 0.03 0.21 -0.07 0.12 36 6 0.11 -0.09 -0.04 0.09 -0.04 -0.02 0.04 -0.03 -0.03 37 1 0.14 -0.08 -0.07 0.11 -0.03 -0.03 0.07 -0.02 -0.09 38 1 0.08 -0.12 -0.03 0.07 -0.05 -0.01 -0.03 -0.09 -0.02 39 6 0.11 -0.10 -0.05 0.09 -0.05 -0.03 0.06 0.00 -0.05 40 1 0.11 -0.15 -0.08 0.09 -0.08 -0.05 0.03 -0.13 -0.19 41 1 0.14 -0.07 -0.06 0.12 -0.02 -0.03 0.19 0.16 -0.10 42 6 0.01 -0.05 -0.03 0.04 0.01 0.11 0.00 0.00 -0.02 43 1 -0.03 -0.13 -0.04 0.09 0.05 0.14 -0.01 0.00 -0.02 44 1 0.09 -0.03 -0.05 0.11 0.06 0.17 -0.02 -0.01 -0.03 45 1 0.05 -0.06 -0.05 -0.03 -0.10 0.17 0.01 0.03 -0.03 46 1 -0.11 0.09 -0.07 -0.26 0.09 0.09 0.03 0.01 -0.01 13 14 15 A A A Frequencies -- 217.7047 222.1350 234.1566 Red. masses -- 4.1393 2.5951 2.8063 Frc consts -- 0.1156 0.0754 0.0907 IR Inten -- 25.2318 1.3563 6.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.00 0.00 0.02 -0.01 0.00 -0.07 -0.01 2 8 -0.10 0.02 -0.06 -0.01 -0.06 0.00 0.01 0.18 0.00 3 8 0.06 -0.06 0.07 -0.01 0.00 -0.02 0.04 -0.01 0.05 4 8 -0.03 0.03 -0.09 0.00 0.00 -0.01 0.01 -0.01 0.02 5 6 0.08 -0.16 0.06 0.01 0.00 0.00 -0.01 -0.02 0.03 6 1 0.23 -0.09 0.27 -0.01 -0.01 -0.01 0.09 0.03 0.09 7 6 -0.07 -0.04 -0.14 0.03 -0.02 0.02 -0.09 0.05 -0.04 8 1 0.14 -0.04 -0.22 0.01 -0.01 0.02 -0.05 0.07 -0.06 9 1 -0.17 0.01 -0.31 0.04 -0.02 0.02 -0.11 0.07 -0.07 10 6 -0.11 0.00 -0.04 0.01 -0.03 0.01 -0.04 0.08 -0.02 11 1 -0.06 0.08 -0.08 0.02 -0.05 0.00 -0.07 0.16 -0.01 12 8 0.24 0.16 0.02 0.00 0.04 0.01 -0.02 -0.17 -0.08 13 1 0.00 0.02 0.03 0.03 0.08 0.13 0.00 0.02 0.03 14 1 -0.07 -0.03 0.00 -0.01 -0.06 -0.02 0.02 0.18 0.07 15 7 -0.01 0.00 0.02 0.01 0.05 0.19 0.00 0.02 0.06 16 7 -0.02 0.00 -0.01 0.03 -0.03 0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.04 0.00 0.02 0.01 0.01 0.01 18 6 -0.02 0.01 0.02 0.10 0.01 -0.11 0.02 0.01 -0.03 19 1 -0.03 0.01 0.01 0.28 -0.06 -0.02 0.07 -0.01 -0.01 20 1 -0.02 0.00 0.03 0.14 0.07 -0.31 0.03 0.03 -0.08 21 6 -0.01 0.02 0.01 -0.08 -0.05 -0.02 -0.02 0.00 0.00 22 1 0.01 0.03 -0.01 -0.13 -0.08 0.03 -0.02 0.00 0.00 23 1 -0.01 0.04 0.02 -0.12 -0.13 -0.11 -0.04 -0.01 -0.02 24 6 0.00 0.00 0.00 -0.09 -0.01 0.07 -0.02 -0.01 0.02 25 1 0.01 0.00 0.00 -0.14 -0.13 0.13 -0.04 -0.05 0.05 26 1 0.00 0.00 0.00 -0.10 0.11 0.18 -0.02 0.03 0.06 27 6 -0.02 -0.01 -0.01 0.02 0.07 -0.08 0.00 0.01 -0.03 28 1 -0.04 -0.01 -0.02 0.20 0.03 -0.06 0.05 0.00 -0.03 29 1 -0.02 -0.03 0.01 0.00 0.21 -0.17 0.00 0.05 -0.05 30 6 -0.02 0.01 -0.02 0.02 -0.01 -0.04 0.00 0.00 -0.02 31 1 -0.02 0.02 -0.03 0.03 -0.03 0.03 0.00 0.00 -0.01 32 1 -0.03 0.02 -0.01 0.03 -0.08 -0.10 0.00 -0.01 -0.03 33 6 -0.01 0.00 0.01 0.02 -0.03 0.06 -0.01 -0.01 0.02 34 1 -0.02 0.01 0.02 -0.06 -0.02 0.17 -0.03 0.00 0.05 35 1 0.00 -0.01 0.01 0.15 -0.04 0.08 0.03 -0.01 0.02 36 6 -0.02 0.00 0.00 -0.04 -0.06 -0.09 -0.03 -0.01 -0.03 37 1 -0.02 0.00 -0.01 -0.07 -0.03 -0.27 -0.04 -0.01 -0.08 38 1 -0.02 0.00 0.00 -0.07 -0.25 -0.06 -0.03 -0.07 -0.02 39 6 -0.01 0.01 0.00 -0.03 0.07 0.01 -0.02 0.03 0.01 40 1 -0.02 0.00 -0.02 -0.03 0.03 -0.03 -0.02 0.02 0.00 41 1 0.00 0.02 -0.01 -0.05 0.23 -0.03 -0.03 0.08 -0.01 42 6 -0.06 -0.04 0.15 -0.04 0.02 0.00 0.13 -0.10 0.01 43 1 -0.01 0.03 0.17 0.01 0.03 0.05 -0.11 -0.07 -0.27 44 1 0.01 0.03 0.25 -0.08 -0.02 -0.07 0.25 0.09 0.36 45 1 -0.14 -0.19 0.22 -0.09 0.11 0.01 0.39 -0.47 -0.06 46 1 0.09 -0.43 0.02 0.02 0.02 -0.01 -0.02 -0.13 0.04 16 17 18 A A A Frequencies -- 268.7161 270.3486 313.6901 Red. masses -- 1.2121 2.5117 2.0200 Frc consts -- 0.0516 0.1082 0.1171 IR Inten -- 2.8404 2.4663 1.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 0.07 0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 3 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 7 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.03 -0.07 -0.01 0.00 0.01 0.01 0.00 0.00 9 1 -0.08 0.00 -0.11 0.01 0.00 0.01 0.00 -0.01 0.00 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.04 0.05 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 12 8 0.01 -0.05 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 13 1 0.00 0.00 -0.01 -0.05 -0.05 -0.10 0.02 -0.02 0.03 14 1 0.01 0.09 0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 15 7 0.00 0.00 0.00 -0.04 -0.04 -0.09 0.02 -0.02 0.01 16 7 0.00 0.00 0.01 -0.04 0.03 0.17 0.02 -0.06 -0.02 17 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 -0.04 0.06 18 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.05 -0.03 0.05 19 1 0.00 0.00 -0.01 -0.02 -0.06 -0.13 0.08 -0.08 0.04 20 1 0.00 0.01 -0.01 0.00 0.06 -0.05 0.05 -0.03 -0.03 21 6 0.00 0.01 -0.01 0.04 0.06 -0.11 -0.03 0.12 0.02 22 1 0.01 0.01 -0.02 0.16 0.13 -0.22 0.04 0.19 -0.17 23 1 -0.01 0.02 0.00 -0.13 0.18 -0.08 -0.15 0.28 0.09 24 6 0.00 0.00 0.01 0.06 -0.07 0.12 -0.03 0.02 0.10 25 1 -0.01 -0.02 0.02 -0.10 -0.25 0.24 -0.04 -0.15 0.18 26 1 0.01 0.01 0.03 0.20 0.05 0.31 0.03 0.13 0.23 27 6 0.00 0.00 0.00 0.11 -0.02 -0.02 -0.01 0.05 -0.07 28 1 0.02 -0.01 -0.01 0.27 -0.09 -0.04 0.11 0.01 -0.07 29 1 0.00 0.01 -0.01 0.10 0.06 -0.16 -0.02 0.12 -0.15 30 6 -0.01 0.00 0.00 -0.07 0.07 -0.01 -0.01 -0.01 -0.05 31 1 -0.01 0.01 -0.02 -0.09 0.12 -0.20 0.02 0.00 0.00 32 1 -0.02 0.01 0.00 -0.24 0.13 0.04 -0.04 -0.06 -0.10 33 6 0.00 0.00 0.00 0.00 0.05 0.02 -0.05 -0.08 -0.08 34 1 0.00 0.00 0.00 0.02 0.01 -0.03 0.04 -0.14 -0.24 35 1 0.00 0.01 0.00 0.00 0.17 -0.02 -0.26 -0.08 -0.12 36 6 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.03 0.04 0.10 37 1 0.00 0.00 -0.01 0.07 -0.03 -0.13 -0.07 0.00 0.32 38 1 0.00 -0.01 0.00 0.04 -0.15 -0.02 -0.03 0.29 0.06 39 6 0.00 0.00 0.00 -0.02 -0.06 0.03 0.05 -0.01 -0.08 40 1 0.00 0.00 0.01 0.02 -0.03 0.14 -0.04 -0.05 -0.27 41 1 -0.01 0.00 0.00 -0.13 -0.13 0.05 0.26 0.02 -0.10 42 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 43 1 0.28 -0.28 0.43 -0.03 0.03 -0.05 0.00 0.04 -0.02 44 1 0.16 -0.15 -0.53 -0.02 0.02 0.06 -0.02 0.01 0.01 45 1 -0.34 0.38 0.11 0.04 -0.04 -0.01 0.01 0.01 -0.01 46 1 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 320.6798 347.4516 367.1697 Red. masses -- 4.0943 2.6160 2.9352 Frc consts -- 0.2481 0.1861 0.2331 IR Inten -- 4.7053 7.9806 9.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.05 -0.01 0.00 0.00 -0.05 0.01 -0.01 2 8 -0.13 0.01 0.03 0.00 0.01 0.00 0.00 0.01 0.00 3 8 0.11 0.22 -0.04 -0.01 -0.01 -0.01 -0.06 0.00 -0.06 4 8 0.13 -0.07 -0.06 0.01 0.00 0.01 0.03 -0.02 0.03 5 6 0.02 0.04 -0.07 0.03 -0.02 0.01 0.10 -0.05 0.04 6 1 -0.07 -0.01 -0.11 0.07 0.00 0.08 0.22 0.00 0.27 7 6 -0.04 0.00 0.11 0.01 0.00 -0.01 0.02 0.02 -0.03 8 1 -0.25 0.00 0.19 0.04 0.01 -0.02 0.10 0.04 -0.06 9 1 0.11 0.12 0.25 -0.01 0.01 -0.03 -0.02 0.03 -0.08 10 6 -0.13 -0.08 0.08 0.00 0.01 -0.01 -0.01 0.02 -0.01 11 1 -0.14 -0.13 0.09 0.00 0.01 0.00 -0.02 0.03 -0.01 12 8 -0.04 0.08 -0.01 -0.02 0.01 0.01 -0.11 0.04 0.03 13 1 0.00 -0.01 0.00 -0.06 -0.03 0.06 -0.07 -0.04 0.02 14 1 -0.16 0.05 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 15 7 0.00 0.00 0.00 -0.04 0.00 0.13 -0.07 -0.04 0.02 16 7 0.00 -0.01 0.00 -0.04 0.06 0.11 -0.05 -0.03 -0.06 17 6 0.00 -0.01 0.00 -0.05 0.04 0.03 -0.05 -0.05 -0.03 18 6 0.01 -0.01 0.00 -0.05 0.03 -0.09 0.15 -0.04 -0.05 19 1 0.02 -0.02 0.00 -0.01 -0.02 -0.09 0.28 -0.14 -0.02 20 1 0.01 0.00 -0.02 -0.04 0.06 -0.10 0.20 0.12 -0.14 21 6 0.00 0.00 0.00 -0.02 -0.10 -0.08 0.11 -0.06 0.01 22 1 0.00 0.01 -0.01 -0.01 -0.12 0.05 -0.07 -0.16 0.11 23 1 -0.01 0.01 0.00 -0.01 -0.18 -0.14 0.23 -0.21 -0.06 24 6 0.00 0.00 0.01 -0.02 -0.08 -0.07 0.09 0.13 0.05 25 1 0.00 -0.01 0.01 -0.06 0.02 -0.10 0.05 0.11 0.07 26 1 0.00 0.01 0.02 -0.04 -0.13 -0.12 0.09 0.13 0.06 27 6 0.00 0.01 0.00 0.08 -0.05 0.03 -0.04 0.07 0.05 28 1 0.02 0.01 0.00 0.16 -0.03 0.08 -0.16 0.10 0.06 29 1 0.00 0.01 -0.02 0.07 0.04 -0.03 -0.01 -0.10 0.06 30 6 0.00 0.00 0.00 0.03 -0.05 0.07 -0.11 0.09 0.03 31 1 0.00 -0.01 0.01 -0.05 -0.13 0.07 -0.05 0.17 -0.04 32 1 0.00 -0.01 0.00 0.09 -0.06 0.06 -0.16 0.13 0.07 33 6 0.00 -0.01 -0.02 -0.04 0.08 -0.07 0.00 -0.03 -0.02 34 1 0.01 -0.02 -0.04 0.07 -0.01 -0.27 0.01 0.01 -0.03 35 1 -0.04 0.00 -0.02 -0.24 0.19 -0.15 -0.02 -0.06 -0.01 36 6 0.00 0.01 0.02 0.04 0.08 0.05 0.00 -0.01 0.02 37 1 0.00 0.00 0.06 0.07 0.06 0.19 0.01 -0.02 0.09 38 1 0.00 0.06 0.01 0.03 0.24 0.03 -0.01 0.06 0.01 39 6 0.01 -0.01 -0.02 0.09 0.01 -0.08 -0.01 -0.05 -0.02 40 1 0.00 -0.02 -0.05 0.01 -0.15 -0.34 -0.01 -0.11 -0.08 41 1 0.06 0.00 -0.02 0.36 0.16 -0.13 0.07 -0.03 -0.03 42 6 -0.02 -0.26 0.02 0.01 0.00 0.00 0.02 -0.01 0.00 43 1 -0.03 -0.50 0.13 0.01 0.00 0.01 0.02 -0.04 0.03 44 1 0.21 -0.23 -0.14 0.01 0.01 0.00 0.06 0.00 -0.01 45 1 -0.05 -0.23 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 46 1 0.00 0.12 -0.05 0.06 -0.08 -0.02 0.23 -0.26 -0.09 22 23 24 A A A Frequencies -- 372.6644 415.0847 429.3336 Red. masses -- 2.7610 3.0928 3.5060 Frc consts -- 0.2259 0.3140 0.3808 IR Inten -- 30.5353 2.2313 3.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 -0.03 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.09 0.24 -0.08 3 8 0.08 -0.01 0.09 0.00 0.00 0.00 0.02 0.08 0.00 4 8 -0.04 0.03 -0.04 0.00 0.00 0.00 0.07 -0.04 -0.01 5 6 -0.15 0.07 -0.05 0.00 0.00 0.00 -0.04 -0.15 -0.02 6 1 -0.31 0.00 -0.37 0.01 0.00 0.01 -0.12 -0.20 0.02 7 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.01 -0.19 0.04 8 1 -0.13 -0.06 0.07 0.00 0.01 0.00 0.06 -0.35 0.04 9 1 0.01 -0.05 0.11 0.00 0.00 0.00 -0.03 -0.12 -0.04 10 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.05 -0.10 0.08 11 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.05 -0.19 0.09 12 8 0.16 -0.06 -0.05 -0.01 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.05 -0.02 0.01 0.00 0.04 -0.08 -0.01 -0.01 -0.01 14 1 0.02 -0.04 0.01 0.00 -0.01 0.00 0.03 0.32 0.10 15 7 -0.04 -0.02 0.05 0.02 0.07 -0.09 -0.01 0.00 -0.01 16 7 -0.04 0.00 -0.01 -0.04 -0.04 0.20 -0.01 0.00 -0.01 17 6 -0.05 -0.01 -0.01 0.01 0.05 0.06 -0.01 0.01 0.00 18 6 0.08 -0.01 -0.05 0.12 0.07 0.01 0.01 0.01 0.00 19 1 0.17 -0.08 -0.03 0.37 -0.01 0.13 0.03 0.00 0.01 20 1 0.12 0.11 -0.11 0.17 0.18 -0.26 0.01 0.02 -0.02 21 6 0.07 -0.06 -0.01 -0.04 0.02 0.09 0.00 0.01 0.01 22 1 -0.05 -0.14 0.11 -0.05 0.00 0.15 0.00 0.01 0.01 23 1 0.16 -0.19 -0.08 -0.01 -0.05 0.05 0.00 0.01 0.01 24 6 0.05 0.06 0.01 -0.05 -0.03 -0.08 0.00 0.00 0.00 25 1 0.03 0.08 0.01 0.13 0.02 -0.15 0.01 -0.01 0.00 26 1 0.05 0.05 0.00 -0.12 -0.09 -0.18 0.00 0.01 0.01 27 6 -0.02 0.03 0.04 -0.15 -0.08 -0.09 0.00 0.00 -0.01 28 1 -0.11 0.05 0.04 -0.34 -0.09 -0.15 0.01 0.00 0.00 29 1 -0.01 -0.09 0.05 -0.14 -0.19 0.08 0.00 0.01 -0.02 30 6 -0.08 0.06 0.02 -0.11 -0.04 -0.09 0.00 -0.02 0.00 31 1 -0.06 0.11 -0.05 -0.09 -0.01 -0.13 -0.01 -0.04 0.04 32 1 -0.13 0.10 0.06 -0.22 -0.07 -0.11 0.03 -0.04 -0.02 33 6 -0.03 0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.01 -0.07 0.11 -0.05 -0.11 0.00 0.02 0.01 35 1 -0.08 0.01 -0.03 -0.04 0.13 -0.06 0.01 0.00 0.00 36 6 -0.01 0.00 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.01 0.00 0.06 0.02 -0.01 -0.07 0.01 0.00 -0.01 38 1 -0.02 0.05 0.01 0.13 -0.09 0.02 0.01 -0.01 0.00 39 6 0.00 -0.02 -0.02 0.10 0.04 0.02 0.01 -0.01 0.00 40 1 -0.02 -0.08 -0.11 0.10 0.05 0.03 0.01 -0.01 0.01 41 1 0.09 0.03 -0.04 0.10 -0.01 0.04 0.01 -0.01 0.00 42 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.13 0.07 0.04 43 1 -0.03 0.07 -0.04 0.00 -0.01 0.00 -0.08 0.36 -0.05 44 1 -0.09 0.00 0.01 0.01 0.00 0.00 -0.47 -0.01 0.16 45 1 0.00 0.05 -0.02 0.00 0.00 0.00 -0.12 0.15 0.02 46 1 -0.32 0.35 0.13 0.01 -0.01 0.00 -0.04 -0.12 -0.02 25 26 27 A A A Frequencies -- 434.6291 461.2446 488.4915 Red. masses -- 2.2706 1.9357 2.3865 Frc consts -- 0.2527 0.2426 0.3355 IR Inten -- 2.5405 3.1072 2.4808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.14 0.05 -0.04 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 4 8 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.02 0.06 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 -0.08 0.01 -0.13 0.01 0.00 0.01 7 6 0.00 -0.01 0.00 0.12 -0.03 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.58 -0.25 -0.16 0.01 0.00 0.00 9 1 0.00 -0.01 0.00 -0.20 0.00 -0.43 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.02 0.01 0.16 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.07 -0.08 0.14 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.10 0.08 0.01 0.00 0.00 0.01 0.08 -0.04 -0.02 14 1 0.00 0.02 0.01 -0.10 -0.01 -0.07 0.00 0.00 0.00 15 7 0.06 0.03 0.03 0.00 0.00 0.00 0.10 0.01 0.01 16 7 0.10 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.10 -0.06 0.04 0.00 0.00 0.00 0.05 0.09 -0.10 18 6 -0.03 -0.09 -0.01 0.00 0.00 0.00 -0.07 0.13 -0.04 19 1 -0.20 -0.01 -0.07 0.00 0.00 0.00 -0.29 0.30 -0.08 20 1 -0.08 -0.23 0.11 0.00 0.00 0.00 -0.14 -0.02 0.20 21 6 -0.01 -0.06 -0.06 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 -0.04 -0.07 -0.06 0.00 0.00 0.00 -0.04 -0.07 0.19 23 1 0.01 -0.06 -0.05 0.00 0.00 0.00 0.11 -0.17 -0.12 24 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.03 0.04 0.03 25 1 -0.06 0.07 -0.07 0.00 0.00 0.00 -0.04 -0.07 0.10 26 1 -0.01 -0.07 -0.09 0.00 0.00 0.00 0.09 0.12 0.13 27 6 -0.01 -0.03 0.04 0.00 0.00 0.00 -0.02 0.02 0.00 28 1 -0.16 -0.07 -0.05 0.00 0.00 0.00 -0.12 0.03 -0.02 29 1 0.00 -0.08 0.20 0.00 0.00 0.00 -0.01 -0.06 0.07 30 6 -0.01 0.15 -0.05 0.00 0.00 0.00 0.00 0.01 -0.02 31 1 0.08 0.36 -0.37 0.00 0.00 0.00 0.02 0.04 -0.03 32 1 -0.34 0.32 0.11 0.00 0.00 0.00 -0.05 0.01 -0.01 33 6 0.01 -0.05 -0.01 0.00 0.00 0.00 -0.11 -0.07 0.01 34 1 0.01 -0.18 -0.07 0.00 0.00 0.00 0.02 -0.09 -0.18 35 1 -0.08 0.00 -0.04 0.00 0.00 0.00 -0.31 -0.03 -0.04 36 6 -0.07 0.05 0.00 0.00 0.00 0.00 -0.04 -0.18 0.08 37 1 -0.13 0.04 0.08 0.00 0.00 0.00 -0.05 -0.14 -0.17 38 1 -0.08 0.13 -0.01 0.00 0.00 0.00 -0.04 -0.39 0.11 39 6 -0.05 0.08 -0.02 0.00 0.00 0.00 0.08 -0.01 0.02 40 1 -0.06 0.11 -0.02 0.00 0.00 0.00 -0.03 0.05 -0.16 41 1 -0.06 0.10 -0.03 0.00 0.00 0.00 0.24 0.02 0.00 42 6 -0.01 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 43 1 0.00 0.02 0.00 -0.11 -0.17 -0.12 0.00 0.00 0.00 44 1 -0.03 0.00 0.01 0.04 -0.05 -0.11 0.00 0.00 0.00 45 1 -0.01 0.01 0.00 0.22 0.06 -0.14 0.00 0.00 0.00 46 1 0.01 -0.02 -0.01 0.02 0.24 0.03 0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 519.6303 528.1045 535.0232 Red. masses -- 3.2716 1.6149 2.7045 Frc consts -- 0.5205 0.2654 0.4561 IR Inten -- 17.2440 0.6995 6.4855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.06 -0.02 3 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.15 0.02 6 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.10 -0.18 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.06 -0.01 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.26 0.21 -0.08 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.10 -0.11 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.17 -0.18 -0.05 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.08 -0.12 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.16 0.19 15 7 0.06 -0.14 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 7 0.07 0.14 0.03 -0.01 0.00 -0.07 0.00 0.00 0.00 17 6 0.02 0.00 0.05 0.00 0.02 -0.03 0.00 0.00 0.00 18 6 0.07 0.01 0.00 0.05 0.03 0.01 0.00 0.00 0.00 19 1 0.32 -0.12 0.09 0.20 0.02 0.10 -0.01 0.00 0.00 20 1 0.13 0.15 -0.25 0.08 0.10 -0.16 0.00 0.00 0.00 21 6 -0.03 0.02 0.05 -0.05 0.03 0.06 0.00 0.00 0.00 22 1 0.00 0.04 0.02 0.07 0.12 -0.07 0.00 0.00 0.00 23 1 -0.04 0.04 0.06 -0.17 0.16 0.10 0.00 0.00 0.00 24 6 -0.01 -0.01 -0.03 -0.03 -0.06 -0.04 0.00 0.00 0.00 25 1 0.06 0.01 -0.06 0.10 0.25 -0.21 0.00 0.00 0.00 26 1 -0.05 -0.03 -0.06 -0.15 -0.25 -0.29 0.00 0.00 0.00 27 6 -0.01 -0.02 -0.02 0.09 -0.02 0.07 0.00 0.00 0.00 28 1 -0.27 -0.09 -0.16 0.37 -0.03 0.14 0.00 0.00 0.00 29 1 -0.01 -0.10 0.29 0.06 0.18 -0.18 0.00 0.00 -0.01 30 6 0.16 0.08 -0.10 -0.04 0.06 0.05 0.00 0.00 0.00 31 1 0.10 -0.01 -0.05 -0.02 0.18 -0.20 0.00 0.00 0.00 32 1 0.21 0.05 -0.12 -0.17 0.23 0.21 0.00 0.00 0.00 33 6 -0.14 0.15 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 34 1 -0.11 0.04 -0.05 0.01 0.00 -0.04 0.00 0.00 0.00 35 1 -0.23 0.17 0.01 -0.08 -0.07 0.00 0.01 0.00 0.00 36 6 -0.10 -0.04 0.02 -0.02 -0.07 0.03 0.00 0.00 0.00 37 1 0.18 -0.03 -0.02 -0.03 -0.06 -0.06 0.00 0.00 0.00 38 1 -0.21 -0.08 0.02 -0.02 -0.14 0.04 0.00 0.01 0.00 39 6 -0.10 -0.17 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 40 1 -0.13 -0.08 -0.05 -0.02 0.01 -0.05 0.00 0.00 0.00 41 1 -0.08 -0.17 -0.04 0.08 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.13 0.07 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.17 44 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 -0.06 0.23 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.37 -0.34 0.21 46 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.07 0.39 0.05 31 32 33 A A A Frequencies -- 595.6684 655.5522 683.4267 Red. masses -- 5.7755 2.2803 5.1316 Frc consts -- 1.2074 0.5774 1.4122 IR Inten -- 25.5489 3.8011 11.2402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.12 -0.01 0.00 0.01 -0.11 -0.03 0.10 2 8 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 3 8 -0.17 -0.06 0.06 -0.01 0.01 -0.01 -0.17 0.19 -0.16 4 8 0.31 -0.14 -0.02 0.00 -0.01 0.01 -0.03 -0.09 0.20 5 6 -0.17 0.13 0.29 0.00 0.00 0.00 -0.01 0.07 -0.08 6 1 -0.15 0.15 0.19 0.01 0.01 0.03 0.12 0.10 0.37 7 6 -0.08 0.04 0.05 0.00 0.00 0.00 0.00 0.02 0.01 8 1 0.33 0.12 -0.13 0.00 -0.01 0.00 0.04 -0.10 0.01 9 1 -0.39 -0.22 -0.24 0.00 0.00 0.00 -0.04 0.01 -0.05 10 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.03 0.04 11 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.05 -0.08 0.03 12 8 0.03 0.09 -0.17 0.02 0.00 0.00 0.29 -0.07 -0.09 13 1 0.00 0.02 -0.10 0.06 -0.07 -0.04 0.05 0.03 -0.20 14 1 -0.03 0.04 -0.15 0.01 -0.01 0.01 0.19 -0.24 0.33 15 7 0.00 0.00 0.01 0.05 -0.08 0.08 0.04 -0.01 0.01 16 7 0.00 0.00 0.00 0.01 -0.04 0.06 -0.01 0.01 -0.03 17 6 0.00 0.00 0.00 0.03 0.04 -0.09 0.01 0.00 0.03 18 6 0.00 0.00 0.00 -0.02 0.18 -0.05 0.01 -0.04 0.01 19 1 0.01 0.00 0.01 -0.04 0.28 0.00 -0.01 -0.06 -0.01 20 1 0.00 0.00 -0.01 -0.04 0.12 -0.02 0.01 -0.04 0.03 21 6 0.00 0.00 0.00 -0.01 0.06 0.06 0.01 -0.02 -0.02 22 1 0.00 0.00 0.00 -0.02 0.03 0.24 0.01 -0.01 -0.05 23 1 0.00 0.01 0.01 0.02 -0.09 -0.05 0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 25 1 0.00 0.00 0.00 0.09 0.03 -0.03 -0.01 -0.01 0.01 26 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.01 27 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 28 1 -0.01 0.00 -0.01 0.06 -0.01 0.03 0.05 0.01 0.03 29 1 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.02 0.02 -0.10 30 6 0.01 0.00 0.00 -0.04 -0.03 0.01 -0.05 -0.01 0.02 31 1 0.00 0.00 0.00 0.00 0.03 -0.07 -0.05 -0.02 0.05 32 1 0.01 0.00 0.00 -0.12 0.01 0.04 -0.01 -0.02 0.01 33 6 0.00 0.00 0.00 0.05 -0.07 -0.03 -0.03 0.05 0.01 34 1 0.00 0.00 0.00 -0.05 -0.07 0.14 -0.03 0.06 0.01 35 1 -0.01 0.00 0.00 0.24 -0.03 0.00 -0.02 0.02 0.01 36 6 0.00 0.00 0.00 -0.01 0.04 -0.07 0.00 0.02 0.00 37 1 0.00 0.00 0.00 0.01 -0.04 0.43 0.03 0.03 -0.07 38 1 0.00 -0.01 0.00 -0.05 0.50 -0.14 -0.01 -0.05 0.01 39 6 0.00 0.00 0.00 -0.07 -0.11 -0.05 0.01 0.02 0.01 40 1 0.00 -0.01 -0.01 0.02 -0.06 0.16 0.00 0.04 0.00 41 1 0.01 0.00 0.00 -0.31 -0.06 -0.05 0.01 0.02 0.01 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 43 1 0.02 0.07 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.01 44 1 -0.04 0.01 0.06 0.00 0.00 0.00 -0.07 -0.05 -0.01 45 1 -0.05 -0.05 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 46 1 -0.12 0.17 0.26 0.02 -0.01 -0.02 0.26 -0.23 -0.32 34 35 36 A A A Frequencies -- 717.0541 717.3392 762.8181 Red. masses -- 3.3753 3.3826 1.2961 Frc consts -- 1.0225 1.0255 0.4444 IR Inten -- 11.9688 12.8291 214.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.09 -0.07 2 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 3 8 0.02 -0.02 0.02 0.00 0.00 0.00 0.02 0.01 0.02 4 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.03 0.04 -0.02 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 9 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 12 8 -0.05 0.01 0.02 0.00 0.00 0.00 -0.03 0.03 0.02 13 1 0.24 -0.06 0.02 0.02 -0.04 0.01 0.01 0.00 0.02 14 1 -0.06 0.08 -0.13 -0.01 0.01 -0.01 0.36 -0.47 0.78 15 7 0.22 -0.05 0.01 0.04 0.01 -0.10 0.01 0.00 0.00 16 7 -0.01 0.03 -0.04 -0.01 0.00 -0.11 0.00 0.00 0.00 17 6 0.12 0.02 0.05 -0.01 0.03 0.38 0.01 0.00 0.00 18 6 0.07 -0.06 0.02 -0.06 0.12 -0.04 0.00 0.00 0.00 19 1 -0.12 -0.01 -0.08 0.05 -0.22 -0.16 -0.01 0.00 0.00 20 1 0.02 -0.20 0.18 -0.04 0.16 -0.19 0.00 -0.01 0.01 21 6 0.06 -0.03 -0.05 -0.02 0.03 -0.08 0.00 0.00 0.00 22 1 0.01 -0.05 -0.08 -0.13 -0.12 0.43 0.00 0.00 0.00 23 1 0.05 -0.04 -0.06 0.19 -0.35 -0.28 0.00 0.00 0.00 24 6 -0.02 -0.03 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 25 1 -0.01 -0.06 0.00 -0.14 -0.11 0.05 0.00 0.00 0.00 26 1 0.03 -0.05 -0.01 0.13 0.06 0.09 0.00 0.00 0.00 27 6 -0.13 -0.02 -0.03 0.04 -0.03 0.03 -0.01 0.00 0.00 28 1 0.26 0.04 0.13 0.08 0.00 0.06 0.01 0.00 0.00 29 1 -0.13 0.12 -0.47 0.03 0.03 -0.01 -0.01 0.01 -0.02 30 6 -0.21 -0.06 0.09 0.01 0.00 0.01 -0.01 0.00 0.00 31 1 -0.16 -0.02 0.14 0.01 0.04 -0.11 0.00 0.00 0.00 32 1 -0.13 -0.06 0.09 0.00 0.10 0.10 -0.01 0.00 0.00 33 6 -0.10 0.16 0.02 0.01 -0.07 -0.02 0.00 0.01 0.00 34 1 -0.12 0.17 0.06 -0.02 0.01 0.07 0.00 0.00 0.00 35 1 -0.05 0.12 0.04 0.09 -0.14 0.02 -0.01 0.00 0.00 36 6 -0.02 0.05 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 37 1 0.19 0.06 -0.04 -0.06 -0.06 0.11 0.01 0.00 0.00 38 1 -0.10 0.05 -0.03 0.00 0.08 -0.02 -0.01 0.00 0.00 39 6 0.02 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 40 1 0.03 0.16 0.11 0.02 0.07 0.09 0.01 0.00 0.01 41 1 -0.14 -0.05 0.00 -0.08 -0.09 0.02 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 1 -0.03 0.03 0.04 0.00 0.00 0.00 -0.04 0.03 0.04 37 38 39 A A A Frequencies -- 782.3719 817.0332 839.6156 Red. masses -- 2.5680 2.7309 4.3355 Frc consts -- 0.9261 1.0741 1.8007 IR Inten -- 11.4956 0.5767 56.4267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.00 -0.01 -0.01 0.18 0.40 0.22 2 8 -0.09 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.02 3 8 -0.06 0.00 0.05 0.00 0.00 0.00 -0.03 -0.09 -0.02 4 8 0.03 -0.04 0.06 0.00 0.00 0.00 -0.04 -0.10 -0.07 5 6 0.02 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 6 1 -0.32 -0.29 -0.21 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 0.20 -0.09 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 8 1 -0.11 0.14 0.06 0.00 0.00 0.00 0.02 -0.02 0.01 9 1 0.43 -0.06 0.24 0.00 0.00 0.00 0.01 0.02 -0.01 10 6 -0.06 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.19 0.09 -0.04 0.00 0.00 0.00 0.01 -0.04 -0.01 12 8 0.03 0.04 -0.07 0.00 0.00 0.00 -0.08 -0.09 -0.08 13 1 0.00 0.02 -0.14 0.06 -0.03 0.02 -0.01 0.01 -0.14 14 1 -0.07 0.02 0.07 -0.01 0.01 -0.01 0.30 -0.39 0.66 15 7 0.00 0.00 0.01 0.05 -0.03 0.01 0.00 0.00 0.01 16 7 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.02 -0.03 -0.04 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 -0.08 -0.08 -0.04 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.08 -0.11 0.05 -0.02 0.01 -0.02 20 1 0.00 0.00 0.00 -0.07 -0.12 -0.34 0.00 -0.02 0.02 21 6 0.00 0.00 0.00 -0.14 0.08 0.06 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.38 -0.04 0.15 -0.03 0.00 0.02 23 1 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.02 -0.01 24 6 0.00 0.00 0.00 0.08 0.17 0.04 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.08 0.12 0.07 0.01 0.01 0.00 26 1 0.00 0.00 0.00 0.11 0.18 0.07 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.13 -0.09 0.03 0.00 -0.01 0.00 28 1 0.00 0.00 0.00 -0.02 0.01 0.09 0.02 -0.01 0.01 29 1 0.00 0.00 -0.01 0.16 -0.28 0.05 0.00 0.00 -0.01 30 6 0.00 0.00 0.00 -0.03 -0.14 -0.04 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 -0.07 -0.06 -0.41 0.00 0.00 -0.02 32 1 0.00 0.00 0.00 -0.22 0.03 0.12 -0.01 0.01 0.01 33 6 0.00 0.00 0.00 -0.05 0.07 0.02 0.00 0.01 0.00 34 1 0.00 0.00 0.00 -0.06 0.05 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.07 0.04 0.02 -0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.08 -0.02 0.00 0.01 0.00 37 1 0.00 0.00 0.00 0.07 0.11 -0.18 0.01 0.01 -0.02 38 1 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 39 6 0.00 0.00 0.00 0.04 0.04 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.05 0.03 0.03 0.01 -0.02 0.00 41 1 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.00 0.00 42 6 0.04 0.06 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.09 -0.03 0.08 0.00 0.00 0.00 0.00 -0.02 0.01 44 1 0.33 0.20 0.03 0.00 0.00 0.00 0.05 0.02 -0.01 45 1 -0.06 -0.16 0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 46 1 -0.07 0.25 0.12 0.00 0.00 0.00 0.01 -0.02 -0.03 40 41 42 A A A Frequencies -- 854.9290 870.1477 887.6351 Red. masses -- 1.7116 1.5189 2.1335 Frc consts -- 0.7371 0.6776 0.9904 IR Inten -- 3.1315 4.4649 17.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 -0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.06 4 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.04 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 -0.04 0.01 9 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.13 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.05 13 1 -0.06 0.06 0.01 0.01 -0.02 -0.07 -0.03 -0.02 0.44 14 1 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.04 0.02 0.01 15 7 -0.08 0.01 -0.01 0.02 0.00 -0.01 -0.03 0.04 -0.02 16 7 0.06 -0.03 0.01 -0.03 0.01 0.00 -0.04 -0.02 0.00 17 6 0.01 -0.06 0.00 0.00 0.01 0.06 0.00 0.03 0.01 18 6 0.06 0.02 -0.04 0.02 0.00 -0.07 0.12 0.02 0.05 19 1 -0.22 0.06 -0.20 -0.19 0.00 -0.20 -0.15 0.14 -0.05 20 1 -0.01 -0.13 0.19 -0.03 -0.10 0.16 0.07 -0.07 0.34 21 6 0.01 0.11 0.02 -0.01 -0.03 0.01 0.01 -0.02 -0.05 22 1 -0.20 -0.04 0.30 -0.01 -0.01 -0.10 -0.04 -0.03 -0.10 23 1 0.14 -0.21 -0.18 -0.26 0.00 -0.08 -0.05 -0.02 -0.09 24 6 -0.02 0.01 0.04 0.03 0.03 0.14 -0.09 0.04 0.00 25 1 0.16 0.10 -0.05 0.22 0.51 -0.11 -0.20 0.07 0.02 26 1 0.06 -0.17 -0.10 -0.21 -0.26 -0.26 -0.13 0.08 0.02 27 6 -0.08 -0.06 0.00 0.03 0.01 0.03 0.05 0.00 0.05 28 1 0.29 -0.14 0.03 -0.01 -0.16 -0.14 -0.03 0.05 0.07 29 1 -0.12 0.22 -0.23 0.05 -0.10 0.05 0.03 0.05 0.17 30 6 0.05 -0.01 -0.02 -0.03 0.02 -0.08 0.04 -0.08 -0.06 31 1 0.09 0.04 -0.02 -0.07 -0.11 0.19 0.01 -0.02 -0.34 32 1 0.02 0.04 0.03 0.12 -0.16 -0.26 -0.15 0.04 0.06 33 6 0.04 0.04 0.03 -0.02 -0.01 -0.01 -0.04 0.03 0.00 34 1 0.10 -0.06 -0.12 -0.05 0.02 0.05 -0.05 0.07 0.04 35 1 -0.14 0.03 -0.01 0.06 -0.01 0.00 0.02 0.02 0.02 36 6 0.02 0.05 0.03 -0.01 -0.02 -0.01 0.03 -0.03 -0.01 37 1 0.11 0.10 -0.24 -0.04 -0.03 0.08 0.13 -0.04 0.10 38 1 0.00 -0.22 0.07 0.01 0.07 -0.02 0.02 0.08 -0.03 39 6 -0.07 -0.03 0.00 0.03 0.01 0.00 0.00 -0.04 -0.02 40 1 -0.10 -0.14 -0.14 0.04 0.04 0.04 0.03 -0.04 0.04 41 1 0.12 -0.01 -0.01 -0.02 0.00 0.01 -0.06 -0.04 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 -0.04 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.16 0.11 0.06 44 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.15 0.13 0.08 45 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.12 0.06 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.04 43 44 45 A A A Frequencies -- 890.3359 912.8601 919.1596 Red. masses -- 2.2223 1.3177 1.6642 Frc consts -- 1.0379 0.6469 0.8284 IR Inten -- 35.5198 13.9953 24.9672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 2 8 0.03 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 3 8 0.03 -0.05 0.08 0.02 0.01 -0.01 -0.03 0.00 0.01 4 8 0.01 -0.03 0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.03 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.06 0.02 -0.11 0.00 0.00 -0.02 -0.01 0.01 0.05 7 6 0.01 0.05 -0.08 -0.02 -0.01 0.03 0.04 0.01 -0.05 8 1 -0.17 0.06 -0.01 0.07 -0.03 0.00 -0.10 0.05 0.00 9 1 0.15 0.17 0.06 -0.09 -0.02 -0.05 0.13 0.00 0.08 10 6 0.03 0.02 0.07 -0.01 -0.01 -0.02 0.02 0.02 0.02 11 1 0.14 0.15 0.00 -0.04 -0.06 0.01 0.06 0.09 -0.01 12 8 -0.02 0.05 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.01 13 1 -0.04 0.05 -0.34 0.02 0.03 -0.38 0.07 0.04 0.61 14 1 0.05 -0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.02 0.03 15 7 -0.02 0.02 0.01 0.02 -0.02 0.00 0.01 0.06 -0.03 16 7 -0.03 -0.02 -0.01 0.00 0.00 0.02 0.00 0.04 0.03 17 6 0.00 0.02 0.02 0.01 -0.01 0.01 0.02 0.02 -0.03 18 6 0.10 0.02 0.05 0.01 0.00 0.00 -0.01 -0.05 0.01 19 1 -0.11 0.14 -0.02 -0.01 0.02 0.00 0.01 -0.07 0.01 20 1 0.06 -0.05 0.30 0.00 -0.02 0.03 -0.01 -0.08 -0.07 21 6 0.01 -0.02 -0.04 0.00 0.01 0.01 -0.03 0.02 -0.01 22 1 -0.01 -0.02 -0.10 -0.01 0.00 0.02 -0.14 -0.03 0.01 23 1 -0.05 0.01 -0.05 0.00 -0.01 0.00 0.07 -0.03 0.00 24 6 -0.08 0.03 -0.01 0.00 0.00 -0.01 0.02 0.03 0.01 25 1 -0.18 0.02 0.02 0.00 -0.04 0.00 0.02 0.02 0.01 26 1 -0.12 0.10 0.04 0.00 0.02 0.01 0.09 -0.01 0.00 27 6 0.05 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.04 0.00 28 1 -0.06 0.07 0.07 -0.01 0.01 0.00 0.08 -0.06 0.00 29 1 0.04 0.03 0.17 0.00 0.00 0.01 0.00 -0.03 -0.10 30 6 0.03 -0.08 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 31 1 0.00 -0.01 -0.31 0.00 0.01 -0.03 -0.04 -0.04 0.04 32 1 -0.15 0.04 0.07 -0.03 0.01 0.02 0.06 0.00 -0.01 33 6 -0.04 0.03 -0.01 -0.02 0.02 -0.10 0.05 0.04 -0.05 34 1 -0.09 0.07 0.08 -0.26 0.07 0.28 0.02 0.14 0.05 35 1 0.07 0.00 0.02 0.42 0.00 -0.01 0.25 0.12 -0.04 36 6 0.02 -0.01 -0.01 -0.04 0.01 0.00 0.00 -0.13 0.04 37 1 0.09 -0.02 0.05 -0.11 0.01 -0.02 0.04 -0.17 0.29 38 1 0.05 0.05 -0.02 0.30 -0.01 0.02 0.14 0.12 0.02 39 6 0.00 -0.04 0.00 -0.03 -0.01 0.09 -0.09 0.00 0.00 40 1 0.01 -0.06 0.00 -0.23 -0.04 -0.32 -0.25 0.13 -0.21 41 1 0.02 -0.02 0.00 0.43 0.01 0.06 0.08 0.06 -0.02 42 6 -0.06 -0.06 0.05 0.02 0.02 -0.02 -0.03 -0.02 0.03 43 1 -0.22 -0.16 -0.08 0.08 0.07 0.02 -0.12 -0.10 -0.03 44 1 -0.20 -0.18 -0.10 0.05 0.05 0.04 -0.06 -0.07 -0.05 45 1 0.14 0.15 -0.08 -0.05 -0.04 0.03 0.07 0.06 -0.04 46 1 -0.08 -0.03 0.05 0.02 0.02 -0.01 -0.03 -0.04 0.01 46 47 48 A A A Frequencies -- 931.3846 944.0936 957.5630 Red. masses -- 1.8929 1.9799 2.0729 Frc consts -- 0.9675 1.0398 1.1199 IR Inten -- 41.6703 3.4978 87.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.03 -0.01 0.00 -0.07 0.04 0.01 2 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.08 -0.06 -0.05 3 8 -0.05 0.00 0.00 -0.03 0.00 -0.01 0.04 0.00 0.03 4 8 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.04 0.07 5 6 -0.03 0.02 0.02 -0.02 0.02 0.02 0.05 -0.11 -0.06 6 1 -0.03 0.02 0.12 -0.01 0.02 0.10 -0.06 -0.15 -0.28 7 6 0.06 -0.01 -0.06 0.03 -0.01 -0.04 -0.06 0.05 0.10 8 1 -0.14 0.06 0.01 -0.08 0.03 0.01 0.25 -0.07 -0.01 9 1 0.18 -0.05 0.12 0.10 -0.07 0.08 -0.23 0.24 -0.21 10 6 0.03 0.02 0.01 0.02 0.01 0.00 -0.06 0.05 0.02 11 1 0.06 0.13 -0.02 0.03 0.07 -0.01 -0.02 -0.10 0.02 12 8 0.01 -0.02 0.01 0.00 -0.02 0.02 0.00 0.04 -0.08 13 1 0.00 -0.15 0.55 0.06 0.05 0.15 0.04 -0.04 0.62 14 1 0.02 -0.01 0.03 0.00 0.00 0.02 0.05 0.00 -0.08 15 7 0.00 -0.05 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.03 16 7 0.00 -0.03 0.03 0.04 -0.05 -0.04 0.01 -0.02 0.00 17 6 -0.01 -0.02 -0.02 0.04 -0.03 0.06 0.02 -0.01 0.00 18 6 -0.01 0.02 0.00 -0.01 0.09 -0.05 -0.01 0.03 -0.02 19 1 0.01 -0.02 -0.02 -0.06 0.18 -0.03 -0.01 0.03 -0.01 20 1 0.00 0.06 -0.03 -0.04 0.02 0.02 -0.02 0.00 -0.04 21 6 0.03 0.01 0.00 -0.02 -0.07 0.03 0.00 -0.01 0.01 22 1 0.07 0.01 0.07 0.24 0.07 -0.09 0.09 0.02 0.00 23 1 0.05 -0.02 -0.02 -0.32 0.09 0.02 -0.07 0.02 0.00 24 6 -0.01 -0.03 0.00 0.03 -0.02 0.00 0.01 -0.02 0.00 25 1 0.00 0.00 -0.02 0.07 -0.03 -0.01 0.03 0.00 -0.01 26 1 0.01 -0.07 -0.02 -0.23 0.11 0.01 -0.05 0.00 -0.01 27 6 -0.02 0.02 0.01 0.06 0.06 -0.04 0.01 0.03 -0.01 28 1 0.02 -0.02 -0.02 -0.28 0.20 0.00 -0.06 0.04 -0.01 29 1 -0.04 0.11 0.04 0.10 -0.25 0.11 0.01 -0.04 0.03 30 6 0.03 0.03 -0.01 -0.08 -0.04 0.05 -0.02 0.00 0.01 31 1 0.05 0.04 0.02 -0.03 0.02 0.03 0.01 0.02 0.03 32 1 -0.02 0.01 -0.02 -0.14 -0.07 0.02 -0.04 -0.02 -0.01 33 6 -0.10 -0.03 -0.03 0.07 0.03 0.01 -0.02 0.00 -0.01 34 1 -0.30 -0.11 0.22 0.12 -0.03 -0.10 -0.07 -0.04 0.05 35 1 0.12 -0.10 0.04 -0.08 -0.02 -0.01 0.02 -0.02 0.01 36 6 -0.04 0.11 -0.06 0.02 0.07 0.04 0.00 0.04 -0.01 37 1 -0.16 0.13 -0.21 0.19 0.12 -0.24 0.06 0.05 -0.08 38 1 0.09 -0.01 -0.04 0.04 -0.22 0.08 0.05 -0.03 0.00 39 6 0.11 0.00 0.07 -0.12 -0.04 0.00 0.00 -0.02 0.01 40 1 0.14 -0.11 0.05 -0.22 -0.07 -0.21 -0.02 -0.04 -0.04 41 1 0.20 -0.10 0.09 0.12 -0.02 -0.03 0.07 -0.04 0.02 42 6 -0.04 -0.03 0.03 -0.02 -0.01 0.01 -0.02 0.04 -0.01 43 1 -0.15 -0.13 -0.04 -0.07 -0.05 -0.02 -0.03 -0.10 0.04 44 1 -0.07 -0.08 -0.07 -0.03 -0.04 -0.03 0.21 0.13 0.01 45 1 0.08 0.06 -0.04 0.04 0.03 -0.02 -0.02 -0.10 0.02 46 1 -0.03 -0.07 0.01 -0.01 -0.05 0.00 0.01 0.16 0.00 49 50 51 A A A Frequencies -- 966.4777 995.5610 1000.1327 Red. masses -- 2.1601 2.0451 1.5104 Frc consts -- 1.1888 1.1943 0.8901 IR Inten -- 3.3849 4.4772 2.1611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 8 -0.10 0.04 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.04 -0.04 0.04 0.00 0.00 0.00 0.02 -0.04 0.08 4 8 0.00 -0.03 0.05 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.05 0.06 -0.04 0.01 -0.01 0.00 -0.07 0.09 -0.09 6 1 0.15 0.12 -0.06 -0.02 -0.02 -0.03 0.24 0.23 0.24 7 6 -0.05 0.01 -0.05 -0.01 0.00 0.00 0.06 0.00 0.00 8 1 -0.10 0.03 -0.03 0.01 0.03 -0.01 -0.07 -0.38 0.09 9 1 0.01 0.06 0.00 -0.01 0.02 -0.01 0.08 -0.03 0.03 10 6 0.04 -0.13 -0.02 0.00 0.00 0.00 0.02 0.01 0.04 11 1 -0.06 -0.12 0.03 0.01 0.02 -0.01 -0.08 -0.29 0.13 12 8 0.00 0.04 -0.07 0.00 0.00 0.00 -0.02 0.03 -0.02 13 1 0.02 -0.01 0.36 0.08 -0.03 0.03 0.01 0.00 0.02 14 1 -0.06 -0.02 0.09 0.00 0.00 0.01 0.01 0.00 -0.03 15 7 0.00 0.01 -0.02 0.05 -0.06 0.00 0.00 0.00 0.00 16 7 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 -0.08 0.05 0.09 -0.01 0.00 0.00 19 1 0.00 0.01 -0.01 0.25 -0.02 0.25 0.02 0.00 0.02 20 1 -0.01 -0.01 -0.03 0.02 0.31 -0.13 0.00 0.02 -0.02 21 6 0.00 -0.01 0.00 0.08 -0.05 -0.09 0.01 0.00 -0.01 22 1 0.04 0.01 0.01 0.09 -0.04 -0.11 0.01 0.00 -0.01 23 1 -0.03 0.01 0.00 0.21 0.06 0.05 0.01 0.01 0.01 24 6 0.01 -0.01 0.00 -0.06 0.05 0.04 0.00 0.00 0.00 25 1 0.02 0.00 0.00 -0.38 0.32 0.03 -0.02 0.02 0.00 26 1 -0.02 0.00 0.00 0.09 -0.10 -0.05 0.01 -0.01 0.00 27 6 0.00 0.01 0.00 -0.01 -0.02 0.10 0.00 0.00 0.01 28 1 -0.03 0.02 0.00 0.19 -0.15 0.04 0.01 -0.01 0.00 29 1 0.00 -0.01 0.01 -0.03 0.13 -0.03 0.00 0.01 -0.01 30 6 -0.01 0.00 0.01 -0.04 -0.05 -0.12 0.00 0.00 -0.01 31 1 0.01 0.02 0.02 -0.06 -0.10 -0.04 0.00 0.00 0.00 32 1 -0.02 -0.01 0.00 0.01 -0.13 -0.20 0.00 -0.01 -0.01 33 6 -0.02 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 34 1 -0.05 -0.02 0.04 0.14 -0.05 -0.09 0.00 -0.01 0.00 35 1 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 36 6 0.00 0.01 -0.01 -0.02 0.06 0.03 0.00 0.00 0.00 37 1 0.04 0.02 -0.02 -0.07 0.09 -0.18 0.01 0.01 -0.01 38 1 0.02 0.00 0.00 0.01 -0.15 0.06 0.01 -0.01 0.00 39 6 0.00 -0.01 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 40 1 0.00 -0.02 -0.01 -0.15 0.06 -0.12 -0.01 0.00 -0.01 41 1 0.03 -0.03 0.01 0.08 -0.01 0.00 0.01 0.00 0.00 42 6 0.13 -0.04 -0.05 0.01 0.00 0.00 -0.05 0.04 -0.05 43 1 0.42 0.53 -0.02 0.01 0.02 -0.01 0.05 -0.10 0.12 44 1 -0.37 -0.16 0.13 -0.04 -0.02 0.00 0.33 0.23 0.09 45 1 -0.14 0.14 0.05 0.01 0.03 0.00 -0.18 -0.32 0.08 46 1 0.01 0.00 -0.01 0.00 0.04 0.01 -0.07 -0.40 -0.12 52 53 54 A A A Frequencies -- 1014.4935 1030.4854 1042.5162 Red. masses -- 2.1795 1.8350 2.1230 Frc consts -- 1.3216 1.1481 1.3595 IR Inten -- 18.2068 1.1555 0.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 7 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.02 -0.01 -0.01 -0.06 0.02 -0.01 -0.03 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 -0.01 12 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 -0.06 0.07 0.00 0.17 -0.13 -0.05 0.04 0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 7 0.01 -0.04 0.01 -0.02 0.10 0.01 -0.04 0.05 0.00 16 7 -0.02 0.03 0.00 0.01 -0.07 0.00 0.05 0.04 0.01 17 6 0.00 -0.01 -0.03 0.05 0.00 -0.01 0.01 0.05 0.04 18 6 0.12 0.01 0.10 -0.04 -0.01 0.04 0.00 0.04 0.05 19 1 -0.06 0.12 0.05 0.10 0.04 0.16 0.08 0.23 0.21 20 1 0.07 -0.13 0.22 -0.03 -0.03 -0.16 0.01 0.09 0.07 21 6 -0.10 0.08 -0.06 -0.02 0.02 -0.04 -0.07 -0.11 -0.07 22 1 -0.28 -0.04 0.14 -0.04 -0.01 0.08 -0.19 -0.09 -0.41 23 1 0.04 -0.15 -0.18 0.15 -0.03 0.00 -0.18 0.09 0.04 24 6 -0.03 -0.02 -0.07 0.02 -0.04 -0.01 0.07 0.12 0.02 25 1 -0.23 -0.06 0.01 -0.14 0.05 0.00 0.04 0.11 0.03 26 1 0.10 0.03 0.04 0.20 -0.12 -0.02 0.05 0.12 0.00 27 6 0.14 -0.05 -0.02 0.03 0.02 0.03 -0.07 -0.11 -0.07 28 1 -0.09 -0.17 -0.19 0.03 -0.14 -0.11 0.14 -0.10 -0.01 29 1 0.17 -0.28 0.09 0.03 0.01 0.07 -0.03 -0.24 -0.44 30 6 -0.10 0.10 0.04 -0.04 0.07 -0.02 0.04 0.02 0.05 31 1 -0.20 -0.12 0.37 0.01 0.02 0.26 0.08 0.07 0.04 32 1 0.19 -0.13 -0.17 -0.01 -0.13 -0.21 0.12 0.16 0.18 33 6 0.06 -0.03 -0.01 -0.13 -0.01 0.02 -0.02 -0.05 0.01 34 1 0.09 -0.04 -0.06 -0.25 -0.10 0.15 -0.08 -0.18 0.04 35 1 -0.02 -0.01 -0.03 -0.06 -0.16 0.08 -0.03 -0.04 0.01 36 6 -0.05 0.05 0.01 0.12 0.00 -0.02 -0.01 0.03 -0.03 37 1 -0.22 0.07 -0.14 0.60 0.01 0.04 -0.01 0.03 -0.04 38 1 -0.08 -0.09 0.03 0.17 0.03 -0.02 -0.01 0.00 -0.03 39 6 0.01 -0.01 0.01 -0.04 -0.05 -0.02 0.01 -0.08 0.02 40 1 0.03 -0.04 0.02 -0.03 -0.08 -0.03 0.07 -0.24 0.02 41 1 0.04 -0.08 0.02 -0.03 0.05 -0.04 0.09 -0.08 0.02 42 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 1 0.01 0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 44 1 0.00 0.00 0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 45 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 46 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 55 56 57 A A A Frequencies -- 1049.5711 1100.1502 1114.7676 Red. masses -- 2.5361 2.8805 1.9328 Frc consts -- 1.6461 2.0541 1.4152 IR Inten -- 62.8698 9.3497 2.6342 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.01 -0.04 0.02 0.01 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 -0.07 0.04 0.08 0.01 0.00 -0.01 3 8 -0.11 0.04 0.05 0.10 -0.01 -0.06 0.00 0.00 0.00 4 8 0.03 0.02 -0.06 -0.02 -0.01 0.03 0.00 0.00 0.00 5 6 -0.10 -0.14 -0.08 -0.06 -0.06 0.03 0.00 0.00 0.01 6 1 -0.18 -0.20 0.04 0.04 0.00 -0.04 -0.01 0.00 0.01 7 6 0.10 0.20 0.02 0.01 0.00 0.09 0.00 0.00 -0.01 8 1 0.20 0.20 -0.02 0.22 -0.06 0.02 -0.02 0.02 0.00 9 1 0.09 0.52 -0.15 -0.16 -0.33 0.01 0.02 0.04 0.00 10 6 0.03 0.01 0.05 0.21 0.17 -0.10 -0.02 -0.02 0.01 11 1 -0.01 -0.16 0.10 0.24 0.30 -0.12 -0.03 -0.03 0.02 12 8 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.00 -0.01 0.00 13 1 -0.01 0.02 -0.10 0.00 0.02 0.04 -0.04 0.10 -0.01 14 1 0.04 -0.08 -0.11 0.19 -0.30 -0.23 -0.01 0.02 0.01 15 7 -0.01 0.01 0.00 0.00 0.01 0.00 -0.04 0.08 -0.01 16 7 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.01 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.06 19 1 0.01 0.02 0.02 0.00 0.01 0.00 -0.04 0.29 0.09 20 1 0.00 0.01 -0.01 -0.01 -0.03 -0.02 -0.06 -0.29 -0.12 21 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.05 22 1 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.02 0.02 -0.05 23 1 0.00 0.01 0.01 0.01 0.01 0.01 0.08 0.08 0.19 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.05 25 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.13 0.03 26 1 0.02 0.00 0.00 0.01 0.00 0.00 0.26 -0.02 0.05 27 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 0.11 28 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.08 0.11 0.20 29 1 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 0.18 0.05 30 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.01 -0.10 31 1 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.08 -0.08 0.04 32 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.13 -0.21 33 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.04 0.05 0.02 34 1 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.11 0.01 -0.10 35 1 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.02 0.20 -0.04 36 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.02 -0.05 37 1 0.08 0.00 0.01 -0.06 -0.01 0.01 -0.29 -0.04 0.08 38 1 0.03 0.01 0.00 -0.04 0.01 -0.01 -0.21 0.09 -0.07 39 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.04 -0.09 0.05 40 1 0.00 -0.02 0.00 0.02 -0.05 0.01 0.12 -0.37 0.03 41 1 0.00 0.02 -0.01 0.02 -0.02 0.01 0.15 -0.06 0.04 42 6 0.03 -0.08 -0.05 -0.11 -0.13 -0.05 0.01 0.01 0.00 43 1 0.23 0.25 0.03 -0.01 -0.03 0.03 0.00 0.00 0.00 44 1 -0.22 -0.11 0.13 -0.22 -0.12 0.09 0.02 0.01 -0.01 45 1 -0.23 -0.06 0.08 -0.37 -0.28 0.09 0.03 0.02 -0.01 46 1 -0.19 -0.19 -0.01 0.00 -0.08 -0.03 -0.01 0.00 0.01 58 59 60 A A A Frequencies -- 1125.0072 1132.1856 1136.3942 Red. masses -- 1.9207 3.5501 2.2601 Frc consts -- 1.4322 2.6812 1.7196 IR Inten -- 4.7681 336.7498 31.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.03 -0.01 0.03 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.17 0.01 0.19 -0.06 0.01 0.06 4 8 0.00 0.00 0.00 0.04 0.00 -0.04 0.02 0.00 -0.02 5 6 0.00 0.00 -0.01 0.18 0.07 -0.18 0.06 0.02 -0.06 6 1 0.00 0.00 0.00 -0.04 -0.06 0.01 -0.02 -0.02 0.00 7 6 0.00 0.00 0.00 -0.06 -0.09 0.07 -0.02 -0.03 0.02 8 1 0.00 -0.01 0.00 0.04 -0.36 0.05 0.00 -0.12 0.02 9 1 -0.01 -0.01 0.00 -0.14 -0.16 -0.02 -0.04 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.11 -0.07 -0.01 0.03 -0.02 11 1 0.01 0.01 -0.01 0.06 0.28 -0.13 0.00 0.09 -0.03 12 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 13 1 0.00 -0.04 -0.01 0.02 -0.04 -0.03 -0.04 0.11 -0.06 14 1 0.00 0.00 0.00 0.06 -0.09 -0.08 0.02 -0.03 -0.04 15 7 0.01 -0.02 0.01 0.02 -0.02 0.00 -0.04 0.06 0.00 16 7 -0.03 -0.04 0.01 -0.03 0.03 0.01 0.06 -0.06 -0.03 17 6 -0.02 0.01 -0.01 -0.02 0.02 0.02 0.04 -0.04 -0.03 18 6 0.01 0.02 0.10 0.03 -0.01 -0.04 -0.06 0.01 0.06 19 1 0.09 0.07 0.18 -0.07 0.08 -0.05 0.11 -0.11 0.10 20 1 0.04 0.10 0.06 0.00 -0.08 0.06 0.00 0.13 -0.13 21 6 -0.11 -0.02 -0.10 -0.02 -0.02 0.05 0.04 0.04 -0.07 22 1 -0.31 -0.10 -0.11 -0.05 0.00 -0.09 0.10 0.01 0.17 23 1 -0.23 -0.13 -0.26 -0.02 0.06 0.11 0.07 -0.08 -0.15 24 6 0.13 -0.07 0.02 0.02 0.01 -0.04 -0.04 -0.02 0.07 25 1 0.43 -0.12 -0.05 0.03 -0.14 0.02 -0.10 0.26 -0.02 26 1 0.30 -0.23 -0.07 0.09 0.08 0.06 -0.14 -0.14 -0.09 27 6 -0.04 0.10 0.02 -0.01 -0.02 0.05 0.02 0.03 -0.08 28 1 -0.03 0.16 0.08 0.07 0.06 0.14 -0.12 -0.12 -0.25 29 1 -0.07 0.25 0.15 -0.03 0.11 -0.01 0.05 -0.19 0.02 30 6 0.03 -0.03 -0.02 0.00 0.03 -0.05 0.00 -0.04 0.09 31 1 0.11 0.07 -0.08 -0.10 -0.09 0.00 0.17 0.17 0.02 32 1 -0.16 -0.05 -0.04 0.16 0.04 -0.04 -0.29 -0.10 0.04 33 6 0.01 0.03 -0.03 -0.01 -0.06 0.01 0.01 0.12 0.00 34 1 0.03 0.17 0.01 -0.02 -0.09 0.02 0.06 0.15 -0.07 35 1 0.08 -0.04 0.00 -0.04 -0.06 0.01 0.03 0.15 -0.01 36 6 -0.01 0.01 0.04 0.04 0.02 0.00 -0.07 -0.05 -0.02 37 1 -0.06 0.02 -0.07 0.11 0.03 -0.04 -0.21 -0.08 0.12 38 1 -0.03 -0.08 0.05 0.12 -0.03 0.01 -0.24 0.10 -0.05 39 6 0.00 0.01 -0.03 -0.03 0.02 -0.01 0.06 -0.04 0.04 40 1 0.00 0.11 0.04 -0.06 0.06 -0.04 0.13 -0.23 0.05 41 1 -0.07 -0.06 -0.01 -0.02 0.02 -0.02 0.07 0.02 0.03 42 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 43 1 0.00 0.00 0.00 0.00 0.07 -0.05 0.01 0.03 -0.01 44 1 -0.01 0.00 0.00 -0.19 -0.11 0.01 -0.06 -0.03 0.01 45 1 0.00 0.00 0.00 -0.08 0.03 0.02 -0.03 0.01 0.01 46 1 0.01 0.01 -0.01 0.28 0.27 -0.23 0.09 0.10 -0.07 61 62 63 A A A Frequencies -- 1147.7230 1151.5426 1154.6770 Red. masses -- 2.1304 2.0144 2.4210 Frc consts -- 1.6534 1.5738 1.9018 IR Inten -- 25.7882 24.0988 22.4158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.03 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.07 -0.05 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.06 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.33 -0.22 0.03 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.14 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.10 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.19 0.08 0.25 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.06 -0.05 0.03 0.02 0.16 -0.01 14 1 0.17 -0.20 -0.16 0.00 0.00 0.00 0.00 0.01 -0.01 15 7 0.00 0.00 0.00 -0.04 -0.03 0.02 0.01 0.13 0.05 16 7 0.00 0.00 0.00 -0.01 -0.10 0.03 0.01 0.07 0.04 17 6 0.00 0.00 0.00 0.01 -0.08 0.04 0.03 0.12 -0.02 18 6 0.00 0.00 0.00 0.01 0.06 -0.06 -0.03 -0.08 0.00 19 1 0.00 0.00 -0.01 -0.01 0.36 0.10 -0.03 -0.32 -0.14 20 1 0.00 0.00 0.00 -0.04 -0.10 -0.02 -0.02 -0.09 -0.11 21 6 0.00 0.00 0.00 -0.01 -0.04 0.04 0.04 0.02 0.01 22 1 0.00 0.00 0.00 0.10 0.03 -0.06 0.01 0.00 0.05 23 1 0.00 0.00 0.00 0.08 0.11 0.20 0.07 -0.02 -0.01 24 6 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.02 0.03 25 1 0.01 -0.01 0.00 -0.22 0.03 0.03 0.06 0.02 -0.01 26 1 0.00 0.01 0.00 0.11 0.07 0.04 -0.11 -0.02 -0.02 27 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.01 -0.02 28 1 0.00 0.01 0.01 0.11 -0.18 -0.08 -0.06 0.05 0.01 29 1 0.00 0.01 0.00 0.01 -0.08 -0.12 -0.01 0.04 0.07 30 6 0.00 0.00 0.00 0.04 0.05 0.01 -0.03 -0.03 0.00 31 1 -0.01 -0.01 0.00 0.14 0.09 0.16 -0.09 -0.06 -0.11 32 1 0.01 0.01 0.00 -0.03 -0.04 -0.07 0.01 0.02 0.05 33 6 0.00 -0.01 0.00 -0.01 0.10 -0.11 0.03 -0.08 -0.11 34 1 -0.01 0.00 0.01 -0.07 0.37 0.10 -0.08 0.10 0.14 35 1 0.01 -0.01 0.00 0.26 -0.13 0.01 0.21 -0.28 -0.01 36 6 0.00 0.00 0.00 -0.02 -0.02 0.12 -0.03 0.06 0.11 37 1 0.01 0.01 -0.01 -0.06 0.01 -0.10 -0.08 0.12 -0.27 38 1 0.01 -0.01 0.01 -0.10 -0.17 0.13 -0.08 -0.31 0.15 39 6 0.00 0.00 -0.01 0.04 0.05 -0.09 0.00 -0.15 -0.10 40 1 0.00 0.01 0.00 0.13 0.21 0.18 0.14 -0.11 0.19 41 1 -0.01 -0.01 0.00 -0.25 -0.14 -0.03 -0.13 -0.42 -0.02 42 6 -0.01 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.26 0.16 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.03 0.07 0.21 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 -0.37 -0.23 0.11 0.00 0.00 0.00 0.01 0.01 0.00 46 1 -0.04 0.24 0.24 0.01 0.00 -0.01 0.01 0.00 -0.01 64 65 66 A A A Frequencies -- 1200.4140 1200.6678 1240.1889 Red. masses -- 2.0580 1.7126 1.4290 Frc consts -- 1.7473 1.4546 1.2950 IR Inten -- 80.5269 40.6579 4.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 8 -0.04 0.03 0.05 -0.03 0.02 0.03 0.00 0.00 0.00 3 8 -0.05 0.02 0.02 -0.04 0.01 0.01 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.07 -0.03 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 6 1 0.00 -0.05 -0.17 0.00 -0.03 -0.11 0.00 0.00 0.00 7 6 -0.09 0.04 -0.06 -0.06 0.03 -0.04 0.00 0.00 0.00 8 1 -0.08 0.13 -0.07 -0.05 0.08 -0.05 0.00 0.00 0.00 9 1 -0.05 0.06 -0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 10 6 0.16 -0.10 0.00 0.10 -0.07 0.00 0.00 0.00 0.00 11 1 0.25 -0.26 -0.01 0.16 -0.16 -0.01 0.00 0.00 0.00 12 8 0.01 -0.02 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.02 -0.03 0.02 -0.03 0.05 -0.04 -0.06 -0.01 -0.01 14 1 -0.03 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 15 7 0.02 0.00 0.00 -0.03 0.01 0.01 -0.05 -0.02 0.02 16 7 -0.05 0.00 -0.01 0.07 0.00 0.02 0.05 0.07 -0.03 17 6 -0.01 0.05 0.02 0.01 -0.06 -0.03 0.03 -0.03 0.01 18 6 0.00 -0.02 -0.04 -0.01 0.02 0.05 0.01 0.00 0.00 19 1 0.00 0.15 0.06 0.00 -0.21 -0.08 0.03 0.25 0.16 20 1 -0.02 -0.09 -0.02 0.02 0.12 0.03 -0.03 -0.17 -0.11 21 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.03 22 1 -0.16 -0.05 -0.16 0.21 0.06 0.21 0.07 0.02 0.08 23 1 0.24 0.07 0.18 -0.31 -0.09 -0.24 0.10 -0.01 0.01 24 6 -0.02 0.00 0.02 0.03 0.00 -0.02 0.00 -0.03 0.03 25 1 0.04 0.02 -0.01 -0.05 -0.02 0.01 -0.08 0.12 0.00 26 1 0.15 -0.12 -0.03 -0.20 0.16 0.04 0.04 -0.11 -0.04 27 6 0.01 0.02 -0.05 -0.02 -0.02 0.06 -0.01 0.03 -0.02 28 1 0.00 -0.21 -0.25 0.00 0.27 0.33 -0.07 0.07 0.00 29 1 -0.02 0.13 0.20 0.03 -0.17 -0.26 0.01 -0.07 -0.04 30 6 0.02 -0.01 0.06 -0.03 0.02 -0.08 -0.02 -0.04 0.01 31 1 0.05 0.05 -0.03 -0.06 -0.06 0.04 -0.05 -0.03 -0.08 32 1 -0.14 -0.03 0.04 0.18 0.04 -0.06 -0.05 0.00 0.04 33 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 -0.04 -0.03 0.06 34 1 0.08 0.05 -0.05 -0.10 -0.06 0.06 -0.08 -0.20 0.02 35 1 -0.04 -0.03 0.01 0.06 0.03 -0.01 0.05 0.38 -0.05 36 6 0.01 0.02 -0.01 -0.01 -0.03 0.02 0.03 -0.02 0.02 37 1 -0.04 0.02 -0.03 0.05 -0.03 0.03 -0.28 -0.02 0.00 38 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.55 0.00 0.04 39 6 -0.02 -0.02 0.01 0.03 0.02 -0.01 -0.01 0.04 -0.09 40 1 -0.04 -0.03 -0.04 0.06 0.03 0.05 0.04 0.12 0.08 41 1 0.03 0.01 0.00 -0.04 -0.02 0.00 -0.04 -0.37 0.02 42 6 -0.07 0.06 -0.01 -0.04 0.04 -0.01 0.00 0.00 0.00 43 1 -0.10 -0.23 0.09 -0.06 -0.15 0.06 0.00 0.00 0.00 44 1 0.26 0.16 -0.03 0.17 0.10 -0.02 0.00 0.00 0.00 45 1 0.01 -0.24 0.00 0.01 -0.15 0.00 0.00 0.00 0.00 46 1 -0.01 0.18 0.09 0.00 0.11 0.05 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1253.6515 1264.4268 1266.5101 Red. masses -- 1.7325 1.2925 1.2185 Frc consts -- 1.6043 1.2175 1.1516 IR Inten -- 51.7462 8.8430 8.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 6 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.03 0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 8 1 0.00 -0.03 0.01 -0.01 -0.04 0.01 0.09 0.69 -0.13 9 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.08 -0.35 0.06 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.09 11 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.21 0.17 0.17 12 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 13 1 -0.10 -0.06 0.01 -0.01 0.04 -0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.05 -0.06 -0.05 15 7 -0.06 -0.02 -0.01 0.00 0.04 0.03 0.00 0.00 0.00 16 7 0.13 0.08 -0.01 0.00 -0.06 -0.03 0.00 0.00 0.00 17 6 -0.02 -0.05 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.01 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 19 1 0.04 0.19 0.10 -0.05 -0.28 -0.20 0.00 -0.01 -0.01 20 1 0.02 0.16 0.13 0.04 0.26 0.15 0.00 0.03 0.02 21 6 0.02 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 0.00 22 1 -0.22 -0.07 -0.16 -0.11 -0.04 -0.13 -0.02 -0.01 -0.02 23 1 0.18 0.04 0.10 -0.10 0.03 0.03 0.00 0.00 0.00 24 6 -0.04 -0.01 0.02 -0.01 0.03 -0.04 0.00 0.00 0.00 25 1 0.19 -0.07 -0.02 0.10 -0.15 0.00 0.02 -0.02 0.00 26 1 0.03 -0.08 -0.02 0.03 0.10 0.04 0.00 0.01 0.00 27 6 0.03 0.01 -0.01 0.01 -0.03 0.02 0.00 0.00 0.00 28 1 -0.06 0.02 -0.03 0.10 -0.18 -0.09 0.01 -0.01 -0.01 29 1 -0.01 0.13 0.17 -0.01 0.12 0.11 0.00 0.02 0.02 30 6 -0.09 -0.05 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 31 1 -0.21 -0.13 -0.10 0.10 0.08 0.12 0.00 0.00 0.01 32 1 -0.03 -0.05 0.01 -0.11 -0.09 -0.09 -0.01 -0.01 -0.01 33 6 0.03 0.00 -0.06 0.02 0.04 0.04 0.00 0.00 0.00 34 1 -0.21 -0.35 0.13 -0.02 -0.26 -0.04 -0.01 -0.02 0.00 35 1 0.09 -0.05 -0.03 0.04 0.33 -0.06 0.00 0.02 0.00 36 6 -0.06 -0.03 0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 37 1 0.44 -0.02 0.05 0.08 0.00 0.01 0.00 0.00 0.00 38 1 -0.29 -0.04 0.03 0.13 0.03 -0.02 0.01 0.00 0.00 39 6 0.06 0.04 0.02 0.03 -0.03 -0.02 0.00 0.00 0.00 40 1 0.03 0.16 0.03 -0.08 0.34 0.01 0.00 0.00 0.00 41 1 -0.07 0.14 0.00 0.11 -0.43 0.08 0.00 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.07 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.07 0.07 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.01 46 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.30 0.07 -0.32 70 71 72 A A A Frequencies -- 1274.3478 1289.9153 1318.9122 Red. masses -- 1.3421 1.4502 1.1585 Frc consts -- 1.2841 1.4217 1.1873 IR Inten -- 2.7685 12.3068 2.0208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 -0.10 -0.14 -0.03 -0.04 -0.06 0.00 -0.03 -0.03 -0.01 14 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.01 0.00 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 16 7 -0.05 -0.02 0.00 0.07 0.08 0.00 -0.01 0.02 -0.01 17 6 -0.04 0.06 0.00 -0.02 0.03 -0.01 0.02 -0.01 -0.01 18 6 0.03 -0.03 0.01 0.04 0.01 0.00 0.00 0.00 0.04 19 1 -0.02 0.10 0.05 -0.11 -0.29 -0.27 0.03 0.08 0.10 20 1 -0.04 -0.33 -0.16 0.04 0.05 0.13 -0.05 -0.29 -0.23 21 6 -0.03 0.01 -0.01 -0.06 -0.03 0.06 0.01 -0.02 -0.02 22 1 0.17 0.06 0.16 0.14 0.05 0.08 0.35 0.08 0.17 23 1 0.03 -0.02 -0.01 -0.21 0.02 0.04 -0.31 -0.09 -0.23 24 6 0.03 -0.03 0.02 0.05 0.01 -0.05 0.02 0.07 -0.02 25 1 -0.28 0.20 0.02 -0.40 0.12 0.04 0.13 -0.05 -0.01 26 1 0.09 -0.10 -0.03 0.42 -0.11 0.00 -0.07 0.18 0.04 27 6 -0.02 0.04 -0.02 -0.03 0.04 0.01 -0.02 -0.03 0.00 28 1 -0.06 0.11 0.04 0.04 -0.18 -0.17 0.14 -0.33 -0.23 29 1 0.02 -0.16 -0.16 -0.01 -0.03 -0.06 -0.09 0.35 0.26 30 6 0.04 -0.01 -0.01 -0.01 -0.06 0.02 -0.01 0.00 0.03 31 1 0.10 0.05 -0.03 0.14 0.12 -0.03 -0.17 -0.13 -0.08 32 1 0.05 0.10 0.09 -0.34 -0.19 -0.10 -0.03 -0.03 0.01 33 6 0.06 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 34 1 0.01 -0.20 -0.02 -0.05 -0.04 0.04 -0.01 -0.04 0.01 35 1 0.02 0.06 -0.04 -0.02 -0.13 0.02 0.03 0.06 -0.02 36 6 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.01 37 1 0.41 0.03 0.00 -0.05 -0.01 0.01 0.10 0.00 0.00 38 1 -0.23 0.01 -0.03 0.02 -0.02 0.01 -0.05 -0.02 0.01 39 6 0.04 -0.02 0.03 -0.01 0.02 0.00 0.00 0.01 0.00 40 1 -0.15 0.38 -0.06 0.02 -0.08 0.00 0.02 -0.03 0.01 41 1 0.10 -0.17 0.07 -0.07 0.15 -0.03 0.00 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 73 74 75 A A A Frequencies -- 1330.2438 1334.2562 1340.7876 Red. masses -- 1.3995 1.2564 1.3198 Frc consts -- 1.4591 1.3179 1.3979 IR Inten -- 287.7736 146.7577 87.6353 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.01 -0.06 0.03 0.00 -0.07 0.04 -0.01 2 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 3 8 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.00 0.00 0.01 4 8 -0.03 -0.01 0.04 0.02 0.01 -0.02 0.02 0.01 -0.03 5 6 0.04 -0.01 -0.01 -0.04 0.02 0.02 0.00 -0.01 0.00 6 1 0.02 -0.01 -0.04 -0.10 -0.02 0.12 0.10 0.05 -0.12 7 6 0.00 0.03 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 8 1 0.02 0.02 -0.01 -0.04 -0.03 0.02 0.01 -0.01 0.00 9 1 -0.06 -0.29 0.07 0.08 0.38 -0.09 -0.01 -0.05 0.01 10 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 11 1 -0.21 -0.20 0.12 0.32 0.24 -0.18 -0.19 -0.08 0.08 12 8 -0.02 0.04 -0.04 0.01 -0.02 0.02 0.02 -0.03 0.04 13 1 0.07 0.04 0.00 0.05 0.04 0.01 0.09 0.18 0.02 14 1 0.05 -0.07 -0.07 -0.07 0.09 0.08 0.07 -0.08 -0.09 15 7 0.03 0.01 -0.01 0.03 0.01 -0.01 0.02 0.03 0.01 16 7 -0.05 -0.04 -0.02 -0.04 -0.03 -0.01 -0.01 -0.02 0.01 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.08 -0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 19 1 -0.02 -0.05 -0.04 -0.02 -0.07 -0.06 0.00 -0.05 -0.05 20 1 0.01 0.05 0.04 0.01 0.06 0.05 0.03 0.20 0.16 21 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.01 22 1 0.03 0.01 0.03 -0.01 0.00 0.00 0.11 0.03 0.09 23 1 -0.01 0.01 0.02 0.01 0.02 0.04 -0.05 0.05 0.07 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 25 1 -0.08 0.06 0.01 -0.07 0.05 0.01 -0.12 0.11 0.01 26 1 0.11 -0.06 -0.01 0.11 -0.06 -0.01 0.34 -0.17 -0.03 27 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.03 -0.04 28 1 -0.02 -0.01 -0.05 -0.03 0.01 -0.03 -0.08 -0.01 -0.10 29 1 0.00 0.02 0.02 0.00 0.01 0.01 -0.02 0.10 0.06 30 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 31 1 -0.05 -0.05 -0.03 -0.03 -0.03 -0.02 -0.32 -0.24 -0.22 32 1 0.14 0.13 0.12 0.14 0.12 0.10 0.34 0.22 0.21 33 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 34 1 -0.10 -0.24 0.04 -0.08 -0.17 0.03 0.04 0.12 -0.01 35 1 0.21 0.46 -0.11 0.15 0.34 -0.08 -0.09 -0.14 0.04 36 6 -0.02 0.01 0.06 -0.01 0.01 0.05 0.01 -0.01 -0.03 37 1 0.08 0.03 -0.02 0.01 0.02 -0.02 -0.05 -0.01 0.01 38 1 -0.01 -0.11 0.08 0.01 -0.09 0.06 -0.02 0.05 -0.04 39 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 40 1 0.12 -0.23 0.07 0.09 -0.19 0.05 -0.02 0.07 0.00 41 1 -0.13 0.29 -0.08 -0.12 0.26 -0.07 0.10 -0.20 0.04 42 6 0.01 0.00 0.02 -0.01 0.00 -0.03 0.00 0.00 0.02 43 1 -0.05 -0.02 -0.02 0.06 0.03 0.03 -0.04 -0.01 -0.02 44 1 -0.04 -0.04 -0.02 0.06 0.05 0.03 -0.02 -0.03 -0.03 45 1 0.05 0.04 0.00 -0.06 -0.06 0.00 0.04 0.04 -0.01 46 1 -0.24 -0.07 0.22 0.27 0.10 -0.23 0.01 -0.02 -0.02 76 77 78 A A A Frequencies -- 1342.5023 1359.0785 1374.8833 Red. masses -- 1.9313 1.1856 1.3809 Frc consts -- 2.0508 1.2903 1.5380 IR Inten -- 274.2380 36.7220 98.6577 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.02 -0.03 0.02 -0.01 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 3 8 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 4 8 -0.06 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 6 1 -0.24 -0.14 0.29 0.36 0.20 -0.27 0.04 0.03 -0.02 7 6 0.00 0.00 0.00 0.02 0.00 0.03 0.00 -0.01 0.01 8 1 -0.02 0.03 0.00 0.15 0.13 -0.03 0.02 0.03 -0.01 9 1 0.01 0.11 -0.03 -0.03 -0.23 0.08 0.01 0.05 -0.01 10 6 -0.01 -0.01 0.03 -0.03 -0.03 0.05 0.00 -0.01 0.00 11 1 0.44 0.18 -0.19 0.23 0.43 -0.13 -0.01 0.07 -0.01 12 8 -0.05 0.08 -0.09 0.02 -0.02 0.02 0.00 0.00 0.00 13 1 0.04 0.08 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 14 1 -0.16 0.17 0.19 -0.17 0.21 0.20 0.02 -0.02 -0.02 15 7 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 16 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.06 20 1 0.02 0.11 0.08 0.00 0.00 0.00 0.01 0.06 0.02 21 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.10 0.02 0.07 0.00 0.00 0.00 -0.04 -0.02 -0.04 23 1 -0.04 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.03 24 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 -0.04 0.05 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 26 1 0.16 -0.07 -0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 27 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 28 1 -0.03 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.06 0.03 0.00 0.01 0.01 0.02 -0.08 -0.06 30 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 31 1 -0.20 -0.15 -0.14 -0.01 0.00 0.00 0.00 0.01 -0.04 32 1 0.14 0.08 0.08 0.02 0.02 0.01 -0.04 -0.06 -0.05 33 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 34 1 0.05 0.13 -0.02 -0.01 -0.02 0.01 0.22 0.40 -0.11 35 1 -0.10 -0.19 0.05 0.00 0.01 0.00 0.16 0.20 -0.05 36 6 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.08 -0.01 -0.01 37 1 -0.01 -0.02 0.02 -0.04 0.00 0.00 0.52 0.00 0.03 38 1 -0.04 0.06 -0.05 0.01 -0.01 0.00 0.02 0.01 -0.01 39 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.11 0.00 40 1 -0.04 0.12 -0.01 0.00 0.00 0.00 0.20 -0.38 0.12 41 1 0.11 -0.22 0.05 -0.02 0.04 -0.01 0.21 -0.30 0.09 42 6 -0.01 0.00 -0.05 -0.01 0.00 -0.05 0.00 0.00 0.00 43 1 0.08 0.02 0.04 0.10 0.03 0.05 0.01 0.01 0.01 44 1 0.05 0.06 0.07 0.04 0.07 0.10 0.02 0.01 0.00 45 1 -0.09 -0.08 0.01 -0.08 -0.04 0.00 0.01 0.00 -0.01 46 1 -0.05 0.04 0.06 -0.35 -0.17 0.27 -0.03 -0.02 0.02 79 80 81 A A A Frequencies -- 1382.5456 1386.8573 1393.3357 Red. masses -- 1.4025 1.3146 1.3641 Frc consts -- 1.5794 1.4898 1.5603 IR Inten -- 20.0257 129.5799 3.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 6 1 0.04 0.03 -0.02 0.14 0.12 0.02 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 -0.02 -0.10 0.05 0.00 0.00 0.00 8 1 0.02 0.03 -0.01 0.13 0.20 -0.05 0.00 0.01 0.00 9 1 0.02 0.10 -0.02 0.10 0.56 -0.11 0.00 0.02 0.00 10 6 0.00 -0.01 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 11 1 -0.05 0.07 0.01 -0.29 0.35 0.05 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 13 1 0.10 0.14 0.03 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 14 1 0.04 -0.04 -0.04 0.22 -0.27 -0.24 0.01 -0.01 -0.01 15 7 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 7 -0.04 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 18 6 -0.02 -0.11 -0.08 0.00 0.01 0.01 0.04 0.06 0.05 19 1 0.19 0.28 0.30 -0.03 -0.02 -0.03 -0.14 -0.20 -0.23 20 1 0.06 0.33 0.41 -0.01 -0.06 -0.07 0.00 -0.13 -0.15 21 6 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.08 -0.05 -0.07 22 1 0.26 0.10 0.25 -0.05 -0.02 -0.04 0.28 0.06 0.08 23 1 -0.05 -0.06 -0.10 -0.01 0.00 0.00 0.40 0.12 0.28 24 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.06 0.03 0.02 25 1 0.15 -0.08 -0.03 -0.04 0.03 0.01 0.44 -0.23 -0.02 26 1 0.02 0.04 0.03 -0.02 0.00 0.00 0.02 -0.07 -0.04 27 6 -0.02 0.03 0.05 0.00 -0.01 -0.01 -0.01 0.04 0.05 28 1 0.06 -0.12 -0.06 -0.01 0.02 0.01 0.05 -0.10 -0.06 29 1 0.04 -0.22 -0.18 -0.01 0.05 0.04 0.06 -0.28 -0.19 30 6 0.04 0.00 0.01 -0.01 0.00 0.00 0.03 0.01 0.01 31 1 0.02 0.00 -0.08 0.00 0.00 0.02 -0.13 -0.10 -0.15 32 1 -0.20 -0.15 -0.13 0.02 0.02 0.02 -0.05 -0.09 -0.09 33 6 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 34 1 0.00 -0.01 0.01 -0.03 -0.05 0.01 -0.04 -0.08 0.02 35 1 0.05 0.11 -0.04 -0.03 -0.05 0.01 -0.01 0.00 0.00 36 6 0.02 0.02 0.00 0.01 0.00 0.00 0.02 0.00 0.00 37 1 0.00 0.02 -0.02 -0.04 -0.01 0.00 -0.06 0.00 0.00 38 1 -0.13 -0.03 0.00 0.01 0.01 0.00 -0.07 -0.01 0.00 39 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 0.08 0.00 -0.02 0.03 -0.01 -0.03 0.04 -0.02 41 1 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.03 -0.01 42 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.01 0.04 0.04 0.00 0.00 0.00 44 1 0.02 0.01 -0.01 0.14 0.04 -0.08 0.00 0.00 0.00 45 1 0.02 0.00 -0.01 0.12 -0.01 -0.05 0.00 0.00 0.00 46 1 -0.03 -0.02 0.02 -0.21 -0.11 0.16 -0.01 0.00 0.01 82 83 84 A A A Frequencies -- 1403.5855 1415.0125 1425.0069 Red. masses -- 1.4494 1.4322 1.4813 Frc consts -- 1.6823 1.6896 1.7722 IR Inten -- 10.5836 15.1840 2.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.01 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.14 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.08 0.00 -0.02 -0.04 0.00 -0.07 -0.08 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.04 15 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 7 0.01 -0.02 0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 17 6 -0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.00 18 6 0.00 -0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.00 19 1 0.04 0.02 0.04 0.03 0.02 0.05 0.07 -0.02 0.05 20 1 0.01 0.03 0.09 -0.05 -0.14 -0.18 -0.03 -0.11 -0.02 21 6 -0.02 0.00 -0.01 0.11 0.02 0.06 0.04 -0.03 0.01 22 1 0.12 0.04 0.08 -0.31 -0.11 -0.23 0.17 0.01 0.08 23 1 0.03 0.00 0.01 -0.35 -0.10 -0.25 -0.24 0.00 -0.10 24 6 -0.01 0.01 0.00 -0.06 -0.01 -0.03 -0.14 0.08 0.02 25 1 0.08 -0.02 -0.01 0.01 -0.12 -0.01 0.27 -0.09 -0.03 26 1 0.04 -0.01 0.00 0.19 -0.11 -0.01 0.57 -0.28 -0.03 27 6 0.00 0.00 0.00 -0.01 0.07 0.06 0.06 -0.06 -0.04 28 1 0.00 -0.01 0.00 -0.05 -0.13 -0.14 -0.13 0.26 0.20 29 1 0.01 -0.01 -0.01 0.07 -0.32 -0.34 0.04 0.02 0.03 30 6 0.00 0.00 0.00 0.05 0.02 0.03 -0.03 0.00 -0.02 31 1 -0.01 0.00 -0.03 -0.25 -0.19 -0.27 0.19 0.16 0.18 32 1 0.05 0.00 0.00 -0.01 -0.08 -0.08 0.05 0.01 -0.01 33 6 0.05 0.04 0.02 0.02 0.03 0.00 -0.02 -0.02 0.01 34 1 0.12 0.08 -0.06 -0.05 -0.14 0.02 0.04 0.11 -0.02 35 1 -0.17 -0.26 0.07 -0.05 -0.08 0.02 0.06 0.10 -0.02 36 6 -0.17 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 37 1 0.21 0.01 0.00 -0.02 -0.01 0.01 -0.03 0.02 -0.02 38 1 0.77 0.01 0.04 0.05 -0.01 0.01 -0.06 0.00 0.00 39 6 0.05 -0.05 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 40 1 0.07 -0.03 0.02 0.02 -0.04 0.00 -0.06 0.09 -0.04 41 1 -0.21 0.28 -0.08 -0.02 0.00 0.00 -0.04 0.05 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.03 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 85 86 87 A A A Frequencies -- 1425.5953 1427.6751 1435.3087 Red. masses -- 1.3080 1.4676 1.2968 Frc consts -- 1.5663 1.7624 1.5741 IR Inten -- 8.4982 20.6263 13.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 6 1 -0.06 -0.06 0.09 0.01 0.00 -0.01 0.06 0.06 -0.03 7 6 0.00 0.09 0.01 0.00 0.01 0.00 -0.02 -0.09 0.01 8 1 0.03 -0.37 0.05 0.00 -0.03 0.00 0.08 0.28 -0.07 9 1 0.00 -0.03 0.05 0.00 -0.01 0.00 0.08 0.21 -0.01 10 6 0.05 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.05 0.00 11 1 -0.43 0.53 0.12 -0.01 0.02 0.00 0.08 -0.25 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.06 0.07 0.01 0.00 0.00 0.00 14 1 -0.11 0.13 0.13 -0.01 0.01 0.01 -0.06 0.07 0.06 15 7 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 0.00 0.00 0.00 20 1 0.01 0.03 0.01 0.01 0.02 -0.03 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.04 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 0.00 23 1 0.05 0.00 0.02 0.00 0.05 0.05 0.00 0.00 0.00 24 6 0.03 -0.02 -0.01 0.02 0.01 0.03 0.00 0.00 0.00 25 1 -0.06 0.02 0.01 -0.17 0.09 0.05 -0.01 0.00 0.00 26 1 -0.14 0.07 0.01 0.01 -0.09 -0.07 -0.01 0.00 0.00 27 6 -0.01 0.02 0.01 -0.01 -0.10 -0.07 0.00 0.00 0.00 28 1 0.03 -0.08 -0.06 -0.05 0.37 0.34 0.00 0.00 0.00 29 1 -0.01 -0.01 -0.01 -0.06 0.16 0.05 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.08 0.10 0.08 0.00 0.00 0.00 31 1 -0.04 -0.04 -0.04 -0.27 -0.16 -0.23 -0.01 -0.01 -0.01 32 1 0.00 0.01 0.02 -0.31 -0.41 -0.40 0.00 -0.01 -0.01 33 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 -0.05 -0.13 0.02 0.01 0.02 0.00 35 1 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 0.01 0.03 -0.04 0.02 -0.01 0.01 0.00 41 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 6 0.03 0.06 0.00 0.00 0.00 0.00 0.10 0.07 -0.01 43 1 -0.09 -0.25 0.02 0.00 -0.01 0.00 -0.27 -0.42 -0.14 44 1 -0.22 -0.08 -0.07 -0.01 0.00 0.00 -0.44 -0.15 0.00 45 1 -0.07 -0.25 0.09 0.00 -0.01 0.00 -0.35 -0.26 0.25 46 1 0.07 0.13 -0.04 0.01 0.01 -0.01 -0.08 -0.10 0.05 88 89 90 A A A Frequencies -- 1439.5509 1454.2575 1471.8000 Red. masses -- 1.5246 1.3627 1.1400 Frc consts -- 1.8615 1.6979 1.4549 IR Inten -- 21.2504 84.3406 15.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.04 0.01 -0.01 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 3 8 0.00 0.00 0.00 -0.03 0.03 0.02 0.01 -0.01 0.00 4 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.09 -0.08 0.05 0.01 0.02 -0.01 6 1 0.00 0.00 0.00 0.61 0.35 -0.33 -0.15 -0.08 0.08 7 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.09 0.00 -0.02 8 1 0.00 0.00 0.00 0.08 -0.11 -0.04 0.60 -0.11 -0.27 9 1 0.00 -0.01 0.00 0.16 0.11 0.11 0.38 0.08 0.53 10 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 0.03 -0.01 11 1 0.01 0.00 -0.01 -0.01 -0.08 0.00 -0.07 -0.08 0.06 12 8 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 13 1 0.04 -0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.03 0.00 14 1 0.00 0.01 0.00 -0.03 0.03 0.03 -0.10 0.12 0.12 15 7 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.03 0.08 -0.01 0.00 0.00 0.02 -0.01 0.01 20 1 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.03 21 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.15 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 24 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.10 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.09 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 30 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.10 0.05 0.14 0.00 0.00 0.01 -0.01 0.00 -0.02 32 1 -0.02 0.09 0.07 0.01 0.01 0.01 0.01 -0.01 -0.01 33 6 0.07 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.21 -0.49 0.10 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.17 -0.31 0.06 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.07 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.20 -0.43 0.13 0.00 0.01 0.00 0.00 -0.01 0.00 41 1 0.19 -0.31 0.06 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.01 43 1 -0.01 -0.03 -0.01 -0.02 0.04 -0.05 0.01 0.08 -0.02 44 1 -0.03 -0.01 0.00 0.02 -0.01 -0.03 0.09 0.02 0.02 45 1 -0.02 -0.02 0.02 -0.02 0.03 0.01 0.01 0.09 -0.03 46 1 0.00 0.00 0.00 0.31 0.37 -0.22 -0.01 -0.07 0.00 91 92 93 A A A Frequencies -- 1480.5576 1496.5459 1498.8158 Red. masses -- 1.4187 1.3953 1.0932 Frc consts -- 1.8323 1.8412 1.4469 IR Inten -- 20.6016 50.2004 16.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.02 -0.05 -0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.05 0.01 0.11 0.00 0.00 -0.01 7 6 -0.01 0.01 -0.01 0.00 -0.05 0.02 0.00 0.00 0.00 8 1 0.08 -0.04 -0.03 -0.19 0.16 0.07 0.01 -0.01 -0.01 9 1 0.05 -0.02 0.08 -0.12 0.16 -0.24 0.01 -0.01 0.02 10 6 -0.01 -0.01 0.00 0.11 0.09 -0.02 -0.01 -0.01 0.00 11 1 0.05 0.01 -0.03 -0.33 -0.08 0.21 0.03 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.29 0.42 0.01 0.02 0.03 0.00 -0.03 -0.03 0.00 14 1 0.03 -0.04 -0.04 -0.35 0.42 0.41 0.03 -0.04 -0.03 15 7 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 7 -0.06 0.08 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 17 6 -0.04 -0.12 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 6 0.02 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 19 1 -0.37 0.23 -0.10 -0.06 0.03 -0.01 0.07 -0.04 0.02 20 1 0.09 0.14 -0.40 0.02 0.04 -0.05 -0.02 -0.04 0.06 21 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 22 1 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.06 0.06 -0.15 23 1 -0.08 0.03 -0.02 -0.01 0.00 -0.01 0.04 -0.15 -0.09 24 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.01 -0.05 0.01 -0.01 -0.02 0.01 -0.06 -0.07 0.04 26 1 0.06 -0.05 -0.03 0.01 -0.02 -0.02 0.02 -0.08 -0.08 27 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.05 0.03 -0.05 28 1 0.10 0.02 0.04 0.09 0.01 0.03 0.64 0.05 0.18 29 1 0.02 -0.10 0.07 0.01 -0.06 0.07 0.03 -0.44 0.49 30 6 0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.16 0.02 0.26 0.01 -0.01 0.03 -0.03 0.01 -0.06 32 1 -0.23 0.10 0.11 -0.03 0.02 0.02 0.08 -0.01 -0.02 33 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 -0.04 0.08 -0.01 0.00 0.02 -0.01 0.02 0.02 35 1 -0.13 -0.07 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 36 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.06 -0.01 0.05 0.01 0.00 0.02 -0.01 0.00 -0.01 38 1 0.06 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 39 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.06 0.06 0.11 0.02 -0.01 0.03 -0.02 0.00 -0.03 41 1 0.10 0.04 -0.02 0.03 0.00 0.00 -0.03 -0.01 0.00 42 6 0.01 0.01 0.00 -0.03 -0.05 0.02 0.00 0.00 0.00 43 1 0.00 -0.03 0.00 -0.04 0.20 -0.12 0.01 -0.02 0.01 44 1 -0.02 0.00 0.01 0.17 0.00 -0.06 -0.02 0.00 0.01 45 1 -0.01 -0.01 0.01 -0.05 0.11 0.00 0.01 -0.01 0.00 46 1 0.01 -0.01 -0.01 -0.07 0.07 0.06 0.01 -0.01 -0.01 94 95 96 A A A Frequencies -- 1510.9306 1511.8718 1515.6498 Red. masses -- 1.0715 1.0835 1.0938 Frc consts -- 1.4412 1.4592 1.4804 IR Inten -- 9.3895 12.4674 19.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 6 1 0.01 0.02 -0.06 0.00 0.00 0.00 0.09 0.02 0.21 7 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.01 0.08 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.01 10 6 0.01 0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.07 -0.11 0.03 0.01 0.01 0.00 0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.02 -0.02 0.00 14 1 -0.07 0.08 0.09 0.01 -0.01 -0.01 0.03 -0.03 -0.03 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 19 1 -0.01 0.01 0.00 0.03 0.02 0.03 0.11 -0.08 0.02 20 1 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.05 -0.10 0.09 21 6 0.00 0.00 0.00 0.04 -0.01 -0.05 0.00 0.00 0.00 22 1 -0.01 -0.01 0.03 -0.25 -0.23 0.50 -0.02 -0.01 -0.01 23 1 -0.02 0.03 0.01 -0.27 0.48 0.23 0.01 0.01 0.01 24 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.00 25 1 -0.01 -0.02 0.01 -0.11 -0.27 0.15 0.02 0.05 -0.03 26 1 -0.01 -0.01 -0.02 -0.15 -0.17 -0.25 0.01 0.04 0.05 27 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.00 0.11 -0.03 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 -0.07 0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.03 0.04 -0.03 0.03 0.04 -0.03 32 1 0.00 0.00 0.00 0.07 0.00 0.00 0.04 -0.03 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 34 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.07 0.11 0.15 35 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.17 0.06 -0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 37 1 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.06 0.59 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.61 0.06 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.06 0.06 41 1 0.00 0.00 0.00 -0.03 -0.02 0.01 0.07 0.02 -0.02 42 6 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.34 -0.29 0.53 -0.02 0.02 -0.03 -0.02 -0.06 0.00 44 1 -0.36 -0.01 0.28 0.02 0.00 -0.02 0.00 0.03 0.09 45 1 0.45 -0.04 -0.24 -0.02 0.00 0.01 -0.02 0.08 0.00 46 1 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.08 0.19 0.07 97 98 99 A A A Frequencies -- 1515.7567 1519.2245 1520.4279 Red. masses -- 1.0948 1.1102 1.0682 Frc consts -- 1.4820 1.5097 1.4548 IR Inten -- 35.8574 11.1652 3.4502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.03 6 1 0.22 0.05 0.56 0.00 0.00 -0.01 0.10 0.03 0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 0.06 -0.03 9 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.06 0.05 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 11 1 0.01 -0.04 -0.02 0.00 0.00 0.00 0.09 -0.07 -0.02 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.05 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.02 0.02 0.00 0.07 -0.08 -0.01 0.01 0.00 0.00 20 1 0.01 0.02 -0.02 -0.03 -0.07 0.05 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.14 -0.12 0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.10 0.22 0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.03 -0.06 -0.01 0.00 0.00 0.00 25 1 0.00 -0.01 0.01 0.19 0.41 -0.26 0.00 0.00 0.00 26 1 0.00 -0.01 -0.01 0.18 0.30 0.42 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.12 0.01 0.04 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 -0.01 0.01 -0.03 -0.07 0.06 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.11 0.03 0.02 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 34 1 0.03 -0.04 -0.06 -0.08 0.07 0.17 0.01 -0.01 -0.02 35 1 0.07 -0.02 0.02 -0.18 0.07 -0.06 0.02 -0.01 0.01 36 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 37 1 0.01 0.03 -0.23 0.01 0.01 -0.11 0.00 0.00 -0.01 38 1 -0.01 0.24 -0.02 -0.01 0.11 -0.01 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 40 1 -0.01 -0.02 -0.02 -0.06 -0.08 -0.19 0.01 0.01 0.02 41 1 -0.03 -0.01 0.01 -0.20 -0.08 0.04 0.02 0.01 0.00 42 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.03 0.03 43 1 -0.04 -0.17 0.02 0.00 0.01 0.00 0.17 0.31 0.07 44 1 -0.01 0.09 0.26 0.00 0.00 -0.01 -0.09 -0.22 -0.53 45 1 -0.06 0.23 -0.02 0.01 -0.01 0.00 0.24 -0.55 -0.01 46 1 -0.21 0.50 0.18 0.00 -0.01 0.00 -0.10 0.22 0.08 100 101 102 A A A Frequencies -- 1521.5415 1529.2213 1542.8083 Red. masses -- 1.1023 1.1801 1.2107 Frc consts -- 1.5036 1.6260 1.6978 IR Inten -- 1.3183 19.0694 36.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 10 6 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 0.01 0.00 -0.01 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 -0.11 -0.17 -0.01 0.16 0.24 0.01 14 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.02 0.02 15 7 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 7 0.01 0.00 0.00 0.03 -0.03 0.00 -0.04 0.05 0.00 17 6 -0.03 0.00 0.00 0.02 0.06 0.01 -0.01 -0.07 -0.01 18 6 0.00 0.01 0.00 0.01 -0.07 0.01 -0.01 0.06 -0.01 19 1 0.03 -0.02 0.00 -0.34 0.20 -0.07 0.30 -0.18 0.06 20 1 -0.02 -0.08 0.00 0.15 0.36 -0.23 -0.13 -0.31 0.20 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.07 0.12 0.03 0.00 0.07 -0.03 0.00 -0.05 23 1 -0.07 0.13 0.07 -0.03 0.02 0.00 0.02 -0.01 0.00 24 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 25 1 0.09 0.19 -0.12 0.02 0.06 -0.04 -0.02 -0.06 0.04 26 1 0.08 0.14 0.20 0.05 0.03 0.06 -0.04 -0.04 -0.06 27 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.10 0.01 0.03 0.05 0.02 0.02 -0.03 0.01 0.00 29 1 0.00 -0.08 0.07 0.00 -0.04 0.04 0.00 0.01 -0.02 30 6 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.02 31 1 -0.01 0.02 -0.06 -0.15 -0.18 0.08 0.05 -0.01 0.12 32 1 0.04 -0.04 -0.03 -0.10 0.08 0.06 -0.14 0.06 0.06 33 6 -0.05 0.02 0.02 -0.04 0.02 0.01 -0.03 0.01 0.01 34 1 0.16 -0.16 -0.35 0.13 -0.07 -0.26 0.13 -0.22 -0.31 35 1 0.37 -0.16 0.13 0.28 -0.09 0.09 0.33 -0.19 0.13 36 6 0.00 0.00 0.00 0.01 0.03 -0.02 -0.01 0.01 -0.01 37 1 -0.01 0.00 0.03 -0.03 -0.02 0.23 0.02 0.00 0.09 38 1 0.02 -0.04 0.00 -0.01 -0.24 0.02 0.01 -0.09 0.01 39 6 -0.04 -0.03 -0.02 0.02 0.02 0.01 0.04 0.01 0.02 40 1 0.12 0.18 0.41 -0.08 -0.12 -0.26 -0.08 -0.12 -0.29 41 1 0.40 0.20 -0.09 -0.26 -0.12 0.06 -0.30 -0.14 0.07 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 103 104 105 A A A Frequencies -- 1547.8049 1687.5825 1703.5629 Red. masses -- 1.0969 2.0790 7.2921 Frc consts -- 1.5483 3.4885 12.4686 IR Inten -- 21.7606 189.3866 849.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.11 -0.14 -0.21 0.47 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.03 4 8 0.00 0.00 0.00 0.03 0.02 -0.05 0.12 0.07 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 12 8 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.07 -0.11 13 1 0.12 0.17 0.01 0.49 0.74 0.06 -0.18 -0.29 0.01 14 1 -0.01 0.01 0.01 -0.04 0.03 0.01 -0.09 0.04 0.00 15 7 0.02 0.00 0.00 -0.06 -0.11 -0.01 -0.12 -0.03 -0.01 16 7 -0.01 0.01 0.01 0.10 -0.08 -0.01 -0.17 0.08 0.01 17 6 -0.04 -0.02 0.00 -0.09 0.16 0.01 0.32 -0.04 0.00 18 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.03 0.00 0.00 19 1 -0.14 0.11 -0.02 0.05 0.00 0.03 -0.01 -0.08 -0.04 20 1 0.03 0.04 -0.13 -0.03 -0.16 0.02 0.04 0.26 0.07 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.02 -0.01 0.04 0.00 0.00 -0.02 23 1 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 0.07 -0.05 0.01 -0.01 0.00 -0.01 0.01 0.00 26 1 0.02 0.07 0.09 0.00 -0.01 -0.01 0.00 0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.00 -0.03 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.02 29 1 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.04 0.02 30 6 -0.05 -0.02 0.04 0.00 0.02 0.00 -0.01 -0.02 0.00 31 1 0.24 0.43 -0.41 -0.15 -0.14 0.02 0.17 0.19 -0.03 32 1 0.50 -0.27 -0.23 -0.04 0.04 0.02 0.11 -0.03 -0.01 33 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.02 -0.01 34 1 -0.01 -0.07 -0.04 0.02 0.14 0.03 -0.04 -0.26 -0.05 35 1 0.05 -0.04 0.02 -0.02 0.10 -0.03 0.01 -0.19 0.07 36 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.01 0.00 0.02 0.04 -0.01 0.04 -0.03 0.00 0.00 38 1 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 39 6 0.02 0.02 0.01 0.03 0.02 0.00 0.01 -0.01 0.00 40 1 -0.02 -0.11 -0.15 0.02 0.07 0.00 -0.03 0.18 0.05 41 1 -0.15 -0.11 0.05 -0.01 0.02 0.01 0.02 0.13 -0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 106 107 108 A A A Frequencies -- 1719.4797 2999.8725 3055.1192 Red. masses -- 4.7928 1.0834 1.0671 Frc consts -- 8.3490 5.7445 5.8684 IR Inten -- 1030.8658 98.5565 47.7606 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.05 -0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 -0.05 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.07 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.40 0.13 0.90 0.00 0.00 0.00 12 8 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.21 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 7 -0.21 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.15 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.35 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.10 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.04 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.06 -0.07 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 -0.02 25 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.13 -0.35 26 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.27 -0.60 0.62 27 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 28 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.05 -0.05 29 1 0.00 0.03 0.02 0.00 0.00 0.00 0.07 0.02 0.01 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.09 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 -0.22 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.16 0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.28 0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.21 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 46 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3059.3305 3063.3131 3070.6695 Red. masses -- 1.0488 1.0489 1.0636 Frc consts -- 5.7837 5.7991 5.9089 IR Inten -- 13.9642 72.0119 44.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.03 0.06 0.00 -0.05 0.07 0.01 0.00 0.00 0.00 7 6 -0.05 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.00 8 1 0.17 0.06 0.44 0.17 0.05 0.44 0.00 0.00 0.00 9 1 0.39 -0.14 -0.31 0.38 -0.14 -0.30 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 8 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 -0.01 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.13 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.05 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.55 0.60 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.10 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.03 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 43 1 -0.25 0.12 0.23 0.24 -0.12 -0.22 0.00 0.00 0.00 44 1 0.13 -0.32 0.12 -0.13 0.33 -0.13 0.00 0.00 0.00 45 1 -0.20 -0.06 -0.43 0.21 0.07 0.45 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3072.3580 3084.6836 3087.1910 Red. masses -- 1.0643 1.0637 1.0684 Frc consts -- 5.9192 5.9633 5.9994 IR Inten -- 33.9522 30.3179 58.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.05 0.03 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.06 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.18 0.45 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 -0.51 0.61 0.00 0.00 0.00 0.00 -0.01 0.01 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 -0.06 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.02 0.02 0.01 32 1 0.00 -0.01 0.01 0.00 0.04 -0.04 0.00 -0.03 0.03 33 6 0.00 0.00 0.00 0.04 -0.03 -0.04 -0.02 0.01 0.02 34 1 0.00 0.00 0.00 -0.32 0.10 -0.24 0.12 -0.04 0.09 35 1 0.00 0.00 0.01 -0.12 0.23 0.77 0.05 -0.09 -0.31 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 37 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 38 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.03 0.22 39 6 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.02 0.06 40 1 0.00 0.00 0.00 -0.11 -0.04 0.06 -0.24 -0.08 0.14 41 1 0.00 0.00 0.01 -0.01 -0.09 -0.35 -0.03 -0.21 -0.82 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3093.8228 3099.1089 3102.0900 Red. masses -- 1.0683 1.0664 1.0678 Frc consts -- 6.0244 6.0348 6.0542 IR Inten -- 7.1658 33.9378 27.4028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.31 0.53 0.04 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.13 -0.04 -0.33 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.17 -0.07 -0.13 0.00 0.00 0.00 10 6 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 -0.01 0.00 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 -0.46 -0.40 0.67 0.00 0.00 0.00 0.07 0.06 -0.11 20 1 0.32 -0.08 0.02 0.00 0.00 0.00 -0.05 0.02 0.00 21 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 0.18 0.03 0.00 0.00 0.00 0.01 -0.03 0.00 23 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 26 1 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.06 29 1 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.22 -0.04 -0.01 30 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 0.06 31 1 0.04 -0.04 -0.01 0.00 0.00 0.00 0.27 -0.26 -0.08 32 1 0.00 0.10 -0.10 0.00 -0.01 0.01 -0.02 0.58 -0.60 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 38 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.22 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.42 -0.06 0.50 0.01 0.00 0.01 118 119 120 A A A Frequencies -- 3103.2576 3112.4183 3115.0109 Red. masses -- 1.0647 1.0947 1.0960 Frc consts -- 6.0413 6.2480 6.2659 IR Inten -- 40.7429 83.7170 71.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.16 0.27 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.02 -0.08 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.24 0.07 0.58 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.49 0.17 0.37 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.00 12 8 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 0.01 -0.01 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.16 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.05 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 25 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.24 0.32 0.79 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.24 0.23 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 28 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 29 1 0.06 0.01 0.00 0.00 0.00 0.00 0.20 0.03 0.01 30 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 31 1 -0.06 0.06 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 32 1 0.01 -0.15 0.16 0.00 0.00 0.00 0.00 0.05 -0.05 33 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.13 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.42 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.13 0.81 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.11 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.20 -0.03 0.23 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3124.0956 3126.7949 3137.2370 Red. masses -- 1.1011 1.1023 1.1015 Frc consts -- 6.3319 6.3496 6.3874 IR Inten -- 55.5816 84.2807 65.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.03 -0.03 0.05 0.07 0.07 -0.11 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.04 -0.01 0.01 -0.08 0.02 0.00 0.00 0.00 22 1 0.14 -0.34 -0.07 -0.29 0.67 0.13 0.00 0.00 0.00 23 1 -0.07 -0.12 0.16 0.16 0.27 -0.34 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 25 1 -0.02 -0.03 -0.07 -0.03 -0.04 -0.09 0.00 0.00 0.00 26 1 0.02 0.06 -0.05 0.06 0.13 -0.12 0.00 0.00 0.00 27 6 -0.07 -0.04 0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 28 1 0.09 0.31 -0.35 0.04 0.15 -0.16 0.00 0.00 0.00 29 1 0.70 0.12 0.03 0.32 0.06 0.01 0.00 0.00 0.00 30 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.06 -0.05 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.00 32 1 -0.01 0.14 -0.15 0.00 0.07 -0.07 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.09 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.14 -0.24 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.50 -0.18 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.11 -0.63 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 124 125 126 A A A Frequencies -- 3147.3059 3150.0858 3154.9938 Red. masses -- 1.1028 1.1027 1.1080 Frc consts -- 6.4364 6.4467 6.4980 IR Inten -- 23.8539 47.5932 73.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.04 6 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.35 0.62 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 -0.01 -0.05 9 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.03 0.01 0.02 10 6 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 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.05 -0.03 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.07 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.05 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.69 -0.22 0.48 0.00 0.00 0.00 0.01 0.00 0.00 35 1 -0.08 0.13 0.40 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.06 -0.07 -0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.53 0.25 0.49 -0.02 0.01 0.02 44 1 0.00 0.00 0.00 -0.22 0.55 -0.22 -0.01 0.01 -0.01 45 1 0.00 0.00 0.00 0.04 0.00 0.06 0.00 0.00 0.01 46 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.44 0.05 -0.53 127 128 129 A A A Frequencies -- 3165.6805 3169.2887 3171.3596 Red. masses -- 1.0983 1.1007 1.1031 Frc consts -- 6.4848 6.5137 6.5367 IR Inten -- 23.4326 147.8173 60.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.05 -0.01 -0.12 0.08 0.01 0.11 -0.07 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 7 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 19 1 -0.01 -0.01 0.01 0.05 0.05 -0.08 -0.05 -0.05 0.09 20 1 -0.04 0.01 0.00 0.33 -0.09 0.03 -0.31 0.09 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 -0.01 0.01 29 1 0.00 0.00 0.00 0.04 0.01 0.00 0.02 0.00 0.00 30 6 0.00 0.00 0.00 -0.05 0.06 0.00 -0.02 0.03 0.00 31 1 -0.02 0.02 0.01 0.57 -0.54 -0.19 0.25 -0.24 -0.08 32 1 0.00 0.01 -0.01 0.00 -0.23 0.25 0.00 -0.10 0.11 33 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.06 -0.02 0.04 0.10 -0.03 0.07 35 1 0.00 0.01 0.02 0.00 0.00 0.02 -0.02 0.03 0.10 36 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.06 -0.04 37 1 -0.01 0.37 0.06 0.00 -0.18 -0.03 -0.02 0.65 0.11 38 1 -0.01 0.01 0.09 0.00 -0.01 -0.10 -0.02 0.05 0.37 39 6 -0.06 -0.02 0.05 -0.01 0.00 0.01 0.02 0.00 -0.02 40 1 0.74 0.25 -0.38 0.11 0.04 -0.06 -0.25 -0.09 0.13 41 1 -0.02 -0.07 -0.27 0.00 -0.01 -0.05 0.01 0.04 0.15 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 130 131 132 A A A Frequencies -- 3171.6264 3188.8919 3546.0133 Red. masses -- 1.0983 1.0918 1.0685 Frc consts -- 6.5093 6.5417 7.9158 IR Inten -- 86.2038 2025.2744 918.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 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 -0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 0.12 0.02 0.80 -0.50 -0.08 -0.05 0.03 0.01 14 1 -0.01 -0.01 0.00 0.05 0.03 0.00 0.80 0.60 -0.02 15 7 0.01 -0.01 0.00 -0.06 0.04 0.01 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 19 1 0.12 0.12 -0.20 0.04 0.04 -0.06 0.00 0.00 0.00 20 1 0.73 -0.20 0.07 0.27 -0.07 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 30 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.15 0.15 0.05 0.03 -0.03 -0.01 0.00 0.00 0.00 32 1 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 35 1 -0.01 0.01 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 36 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.40 0.07 0.00 -0.06 -0.01 0.00 0.00 0.00 38 1 -0.01 0.03 0.21 0.00 0.00 -0.01 0.00 0.00 0.00 39 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.10 -0.04 0.05 -0.05 -0.02 0.03 0.00 0.00 0.00 41 1 0.01 0.02 0.09 0.00 -0.01 -0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 286.18926 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3184.87351******************** X 0.99995 0.00894 -0.00466 Y -0.00883 0.99971 0.02251 Z 0.00486 -0.02247 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02720 0.00722 0.00631 Rotational constants (GHZ): 0.56666 0.15035 0.13148 Zero-point vibrational energy 1083799.8 (Joules/Mol) 259.03438 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.03 27.44 40.46 73.70 80.14 (Kelvin) 107.44 113.70 117.60 136.85 147.34 185.24 247.93 313.23 319.60 336.90 386.62 388.97 451.33 461.39 499.90 528.27 536.18 597.21 617.71 625.33 663.63 702.83 747.63 759.82 769.78 857.03 943.19 983.30 1031.68 1032.09 1097.52 1125.66 1175.53 1208.02 1230.05 1251.95 1277.11 1280.99 1313.40 1322.46 1340.05 1358.34 1377.72 1390.54 1432.39 1438.97 1459.63 1482.64 1499.95 1510.10 1582.87 1603.90 1618.63 1628.96 1635.02 1651.32 1656.81 1661.32 1727.13 1727.49 1784.35 1803.72 1819.23 1822.22 1833.50 1855.90 1897.62 1913.92 1919.69 1929.09 1931.56 1955.41 1978.15 1989.17 1995.38 2004.70 2019.44 2035.88 2050.26 2051.11 2054.10 2065.09 2071.19 2092.35 2117.59 2130.19 2153.19 2156.46 2173.89 2175.24 2180.68 2180.83 2185.82 2187.55 2189.16 2200.21 2219.75 2226.94 2428.05 2451.04 2473.94 4316.14 4395.63 4401.69 4407.42 4418.00 4420.43 4438.17 4441.77 4451.32 4458.92 4463.21 4464.89 4478.07 4481.80 4494.87 4498.75 4513.78 4528.27 4532.27 4539.33 4554.70 4559.89 4562.87 4563.26 4588.10 5101.92 Zero-point correction= 0.412798 (Hartree/Particle) Thermal correction to Energy= 0.433512 Thermal correction to Enthalpy= 0.434456 Thermal correction to Gibbs Free Energy= 0.359865 Sum of electronic and zero-point Energies= -958.960718 Sum of electronic and thermal Energies= -958.940004 Sum of electronic and thermal Enthalpies= -958.939060 Sum of electronic and thermal Free Energies= -959.013651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 272.033 77.207 156.989 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.852 Rotational 0.889 2.981 34.617 Vibrational 270.255 71.245 79.520 Vibration 1 0.593 1.986 6.911 Vibration 2 0.593 1.986 6.729 Vibration 3 0.593 1.984 5.958 Vibration 4 0.595 1.977 4.769 Vibration 5 0.596 1.975 4.604 Vibration 6 0.599 1.966 4.026 Vibration 7 0.600 1.963 3.915 Vibration 8 0.600 1.962 3.849 Vibration 9 0.603 1.953 3.552 Vibration 10 0.604 1.947 3.408 Vibration 11 0.611 1.924 2.965 Vibration 12 0.626 1.877 2.410 Vibration 13 0.646 1.814 1.978 Vibration 14 0.648 1.807 1.942 Vibration 15 0.654 1.789 1.847 Vibration 16 0.673 1.731 1.604 Vibration 17 0.674 1.728 1.594 Vibration 18 0.702 1.648 1.343 Vibration 19 0.706 1.634 1.307 Vibration 20 0.725 1.580 1.178 Vibration 21 0.740 1.540 1.092 Vibration 22 0.744 1.528 1.069 Vibration 23 0.778 1.437 0.909 Vibration 24 0.791 1.406 0.861 Vibration 25 0.795 1.395 0.844 Vibration 26 0.819 1.336 0.762 Vibration 27 0.844 1.276 0.688 Vibration 28 0.875 1.207 0.611 Vibration 29 0.883 1.188 0.591 Vibration 30 0.890 1.173 0.576 Vibration 31 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.297678-165 -165.526253 -381.138282 Total V=0 0.222352D+25 24.347040 56.061132 Vib (Bot) 0.190756-180 -180.719522 -416.122078 Vib (Bot) 1 0.119087D+02 1.075866 2.477273 Vib (Bot) 2 0.108619D+02 1.035904 2.385258 Vib (Bot) 3 0.736332D+01 0.867073 1.996510 Vib (Bot) 4 0.403501D+01 0.605844 1.395008 Vib (Bot) 5 0.370901D+01 0.569258 1.310764 Vib (Bot) 6 0.275997D+01 0.440905 1.015220 Vib (Bot) 7 0.260653D+01 0.416064 0.958022 Vib (Bot) 8 0.251896D+01 0.401221 0.923846 Vib (Bot) 9 0.215972D+01 0.334398 0.769979 Vib (Bot) 10 0.200310D+01 0.301703 0.694696 Vib (Bot) 11 0.158396D+01 0.199743 0.459926 Vib (Bot) 12 0.116861D+01 0.067669 0.155814 Vib (Bot) 13 0.909458D+00 -0.041217 -0.094907 Vib (Bot) 14 0.889666D+00 -0.050773 -0.116909 Vib (Bot) 15 0.839598D+00 -0.075928 -0.174832 Vib (Bot) 16 0.719673D+00 -0.142865 -0.328958 Vib (Bot) 17 0.714733D+00 -0.145856 -0.335846 Vib (Bot) 18 0.601505D+00 -0.220761 -0.508320 Vib (Bot) 19 0.585962D+00 -0.232131 -0.534501 Vib (Bot) 20 0.531884D+00 -0.274183 -0.631330 Vib (Bot) 21 0.496800D+00 -0.303818 -0.699568 Vib (Bot) 22 0.487643D+00 -0.311898 -0.718172 Vib (Bot) 23 0.424604D+00 -0.372016 -0.856597 Vib (Bot) 24 0.406046D+00 -0.391424 -0.901288 Vib (Bot) 25 0.399439D+00 -0.398550 -0.917695 Vib (Bot) 26 0.368379D+00 -0.433705 -0.998643 Vib (Bot) 27 0.339871D+00 -0.468686 -1.079189 Vib (Bot) 28 0.310737D+00 -0.507606 -1.168807 Vib (Bot) 29 0.303370D+00 -0.518027 -1.192801 Vib (Bot) 30 0.297519D+00 -0.526485 -1.212277 Vib (Bot) 31 0.251792D+00 -0.598958 -1.379151 Vib (V=0) 0.142485D+10 9.153771 21.077336 Vib (V=0) 1 0.124192D+02 1.094095 2.519246 Vib (V=0) 2 0.113734D+02 1.055889 2.431274 Vib (V=0) 3 0.788027D+01 0.896541 2.064362 Vib (V=0) 4 0.456587D+01 0.659523 1.518609 Vib (V=0) 5 0.424256D+01 0.627628 1.445166 Vib (V=0) 6 0.330490D+01 0.519158 1.195405 Vib (V=0) 7 0.315406D+01 0.498870 1.148690 Vib (V=0) 8 0.306810D+01 0.486870 1.121060 Vib (V=0) 9 0.271684D+01 0.434065 0.999471 Vib (V=0) 10 0.256456D+01 0.409013 0.941787 Vib (V=0) 11 0.216100D+01 0.334655 0.770571 Vib (V=0) 12 0.177108D+01 0.248238 0.571590 Vib (V=0) 13 0.153784D+01 0.186911 0.430379 Vib (V=0) 14 0.152054D+01 0.181998 0.419067 Vib (V=0) 15 0.147720D+01 0.169440 0.390150 Vib (V=0) 16 0.137632D+01 0.138718 0.319410 Vib (V=0) 17 0.137226D+01 0.137438 0.316462 Vib (V=0) 18 0.128218D+01 0.107950 0.248563 Vib (V=0) 19 0.127029D+01 0.103904 0.239247 Vib (V=0) 20 0.123000D+01 0.089905 0.207015 Vib (V=0) 21 0.120485D+01 0.080932 0.186353 Vib (V=0) 22 0.119842D+01 0.078610 0.181007 Vib (V=0) 23 0.115596D+01 0.062944 0.144935 Vib (V=0) 24 0.114411D+01 0.058467 0.134624 Vib (V=0) 25 0.113996D+01 0.056890 0.130995 Vib (V=0) 26 0.112105D+01 0.049625 0.114266 Vib (V=0) 27 0.110458D+01 0.043196 0.099462 Vib (V=0) 28 0.108869D+01 0.036905 0.084977 Vib (V=0) 29 0.108484D+01 0.035364 0.081429 Vib (V=0) 30 0.108182D+01 0.034156 0.078647 Vib (V=0) 31 0.105982D+01 0.025232 0.058100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190298D+09 8.279435 19.064104 Rotational 0.820039D+07 6.913835 15.919693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033960 -0.000018134 0.000008868 2 8 -0.000006652 0.000005458 0.000010422 3 8 0.000022152 0.000011861 -0.000008920 4 8 0.000003391 0.000007993 -0.000010534 5 6 -0.000009639 0.000002094 0.000018360 6 1 0.000003023 0.000002949 0.000000831 7 6 -0.000005030 -0.000002244 0.000004456 8 1 0.000000236 0.000005562 0.000006475 9 1 -0.000001547 0.000004683 0.000004248 10 6 0.000000266 0.000002027 0.000006906 11 1 0.000003273 0.000000680 0.000006064 12 8 -0.000005364 0.000016502 0.000006796 13 1 0.000003441 0.000002537 0.000002834 14 1 0.000018863 -0.000012934 -0.000004967 15 7 -0.000006972 -0.000002155 0.000006183 16 7 -0.000003219 0.000000767 0.000006747 17 6 0.000006966 -0.000001338 -0.000006694 18 6 -0.000001015 -0.000001011 -0.000001044 19 1 -0.000001365 0.000000894 -0.000005540 20 1 -0.000003649 0.000000941 -0.000002909 21 6 -0.000002859 -0.000001406 -0.000006603 22 1 -0.000001308 -0.000001574 -0.000005669 23 1 0.000000928 -0.000002499 -0.000004783 24 6 0.000000683 -0.000002210 -0.000006905 25 1 0.000000503 -0.000002201 -0.000008557 26 1 -0.000002319 -0.000001224 -0.000008274 27 6 -0.000003182 -0.000003836 -0.000008634 28 1 0.000001975 -0.000002436 -0.000005870 29 1 0.000000481 -0.000002667 -0.000009364 30 6 0.000000001 -0.000002511 -0.000008548 31 1 -0.000000014 -0.000002142 -0.000002084 32 1 -0.000002169 0.000000316 -0.000006624 33 6 0.000001145 -0.000002154 -0.000006524 34 1 0.000001333 -0.000001925 -0.000002648 35 1 -0.000000161 -0.000000109 -0.000001694 36 6 0.000000729 -0.000001929 0.000001331 37 1 0.000003241 -0.000001645 0.000001765 38 1 0.000003108 -0.000002427 0.000000240 39 6 -0.000000248 0.000000748 -0.000001246 40 1 0.000001969 -0.000000374 0.000003858 41 1 -0.000000420 0.000001235 0.000002069 42 6 0.000003821 0.000001008 0.000007939 43 1 0.000001809 0.000000608 0.000009718 44 1 0.000003117 0.000000760 0.000010767 45 1 0.000001315 0.000002605 0.000008072 46 1 0.000003323 0.000000858 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033960 RMS 0.000006484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024214 RMS 0.000002584 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00014 0.00185 0.00209 0.00322 0.00348 Eigenvalues --- 0.00373 0.00391 0.00445 0.00466 0.00502 Eigenvalues --- 0.00543 0.00714 0.00903 0.01137 0.01195 Eigenvalues --- 0.01612 0.02111 0.02146 0.02298 0.02572 Eigenvalues --- 0.02657 0.02961 0.03460 0.03585 0.03659 Eigenvalues --- 0.03868 0.03917 0.03926 0.03969 0.04167 Eigenvalues --- 0.04236 0.04359 0.04505 0.04634 0.04647 Eigenvalues --- 0.04685 0.04696 0.04721 0.04910 0.05127 Eigenvalues --- 0.05559 0.05735 0.06165 0.06241 0.06327 Eigenvalues --- 0.06347 0.06643 0.07032 0.07075 0.07633 Eigenvalues --- 0.07641 0.07997 0.08033 0.08200 0.08307 Eigenvalues --- 0.08524 0.08638 0.08884 0.08926 0.09388 Eigenvalues --- 0.10467 0.10618 0.11017 0.11065 0.11684 Eigenvalues --- 0.12252 0.12788 0.13109 0.14106 0.14334 Eigenvalues --- 0.14936 0.16059 0.18262 0.18473 0.19433 Eigenvalues --- 0.19461 0.20271 0.21016 0.21396 0.21854 Eigenvalues --- 0.21973 0.22458 0.23097 0.23915 0.25866 Eigenvalues --- 0.25967 0.27532 0.27858 0.28305 0.28380 Eigenvalues --- 0.28475 0.28651 0.29417 0.29966 0.31264 Eigenvalues --- 0.31534 0.32347 0.33155 0.33355 0.33394 Eigenvalues --- 0.33624 0.33730 0.33754 0.33796 0.34025 Eigenvalues --- 0.34101 0.34139 0.34164 0.34264 0.34403 Eigenvalues --- 0.34447 0.34480 0.34592 0.34636 0.34757 Eigenvalues --- 0.34966 0.35113 0.35399 0.35442 0.35578 Eigenvalues --- 0.35609 0.35706 0.36648 0.36969 0.39969 Eigenvalues --- 0.40812 0.47272 0.47647 0.49859 0.58718 Eigenvalues --- 0.59739 0.806111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040530 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59398 -0.00002 0.00000 -0.00010 -0.00010 2.59388 R2 2.34148 0.00001 0.00000 0.00002 0.00002 2.34150 R3 2.40216 0.00001 0.00000 0.00003 0.00003 2.40219 R4 2.68840 0.00000 0.00000 -0.00002 -0.00002 2.68838 R5 1.85286 0.00001 0.00000 0.00007 0.00007 1.85293 R6 2.70956 0.00001 0.00000 0.00007 0.00007 2.70962 R7 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06519 R8 2.89338 0.00000 0.00000 0.00003 0.00003 2.89341 R9 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R10 2.07508 0.00000 0.00000 0.00000 0.00000 2.07507 R11 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07506 R12 2.89712 0.00000 0.00000 0.00002 0.00002 2.89713 R13 2.08391 0.00000 0.00000 0.00001 0.00001 2.08392 R14 2.87513 0.00000 0.00000 0.00000 0.00000 2.87514 R15 3.25687 0.00000 0.00000 -0.00010 -0.00010 3.25677 R16 3.31864 -0.00002 0.00000 -0.00083 -0.00083 3.31781 R17 1.96097 -0.00001 0.00000 -0.00001 -0.00001 1.96095 R18 2.49195 0.00000 0.00000 0.00001 0.00001 2.49196 R19 2.75301 0.00000 0.00000 0.00000 0.00000 2.75302 R20 2.51059 0.00000 0.00000 0.00000 0.00000 2.51059 R21 2.77852 0.00000 0.00000 0.00001 0.00001 2.77853 R22 2.77930 0.00000 0.00000 -0.00001 -0.00001 2.77929 R23 2.84027 0.00000 0.00000 0.00000 0.00000 2.84027 R24 2.07193 0.00000 0.00000 0.00001 0.00001 2.07194 R25 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R26 2.91133 0.00000 0.00000 -0.00001 -0.00001 2.91131 R27 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R28 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R29 2.89227 0.00000 0.00000 0.00000 0.00000 2.89227 R30 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R31 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R32 2.89186 0.00000 0.00000 -0.00001 -0.00001 2.89185 R33 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R34 2.07085 0.00000 0.00000 0.00000 0.00000 2.07086 R35 2.89104 0.00000 0.00000 0.00000 0.00000 2.89104 R36 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R37 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 R38 2.06494 0.00000 0.00000 -0.00001 -0.00001 2.06494 R39 2.07120 0.00000 0.00000 0.00000 0.00000 2.07121 R40 2.87411 0.00000 0.00000 0.00000 0.00000 2.87412 R41 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R42 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R43 2.87343 0.00000 0.00000 -0.00001 -0.00001 2.87342 R44 2.06288 0.00000 0.00000 0.00000 0.00000 2.06289 R45 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R46 2.06917 0.00000 0.00000 0.00000 0.00000 2.06918 R47 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 R48 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 A1 2.01044 0.00000 0.00000 0.00004 0.00004 2.01047 A2 2.04825 0.00000 0.00000 0.00001 0.00001 2.04827 A3 2.22447 0.00000 0.00000 -0.00005 -0.00005 2.22442 A4 1.86966 0.00001 0.00000 0.00004 0.00004 1.86971 A5 2.10180 -0.00001 0.00000 -0.00002 -0.00002 2.10178 A6 1.81148 0.00000 0.00000 -0.00006 -0.00006 1.81142 A7 1.99372 0.00000 0.00000 -0.00003 -0.00003 1.99369 A8 1.91253 0.00000 0.00000 -0.00005 -0.00005 1.91248 A9 1.90599 0.00000 0.00000 0.00008 0.00008 1.90607 A10 1.89261 0.00000 0.00000 0.00001 0.00001 1.89262 A11 1.94098 0.00000 0.00000 0.00004 0.00004 1.94103 A12 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A13 1.86331 0.00000 0.00000 0.00009 0.00009 1.86340 A14 2.03985 0.00000 0.00000 -0.00005 -0.00005 2.03980 A15 1.86273 0.00000 0.00000 -0.00001 -0.00001 1.86272 A16 1.91302 0.00000 0.00000 -0.00004 -0.00004 1.91299 A17 1.86916 0.00000 0.00000 0.00003 0.00003 1.86919 A18 1.97023 0.00000 0.00000 -0.00001 -0.00001 1.97022 A19 1.89876 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87052 0.00000 0.00000 0.00000 0.00000 1.87053 A21 1.88403 0.00000 0.00000 0.00001 0.00001 1.88404 A22 1.94187 0.00000 0.00000 0.00000 0.00000 1.94187 A23 1.89705 0.00000 0.00000 -0.00001 -0.00001 1.89704 A24 1.99142 0.00000 0.00000 0.00017 0.00017 1.99159 A25 3.02906 0.00001 0.00000 0.00017 0.00017 3.02923 A26 2.06134 0.00000 0.00000 -0.00001 -0.00001 2.06133 A27 2.06552 0.00000 0.00000 -0.00002 -0.00002 2.06551 A28 2.15459 0.00000 0.00000 0.00005 0.00005 2.15463 A29 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A30 2.11773 0.00000 0.00000 -0.00003 -0.00003 2.11770 A31 2.03861 0.00000 0.00000 0.00005 0.00005 2.03866 A32 2.12630 0.00000 0.00000 0.00001 0.00001 2.12631 A33 2.04999 0.00000 0.00000 -0.00002 -0.00002 2.04997 A34 2.10650 0.00000 0.00000 0.00001 0.00001 2.10652 A35 1.90635 0.00000 0.00000 -0.00003 -0.00003 1.90632 A36 1.87395 0.00000 0.00000 -0.00001 -0.00001 1.87394 A37 1.97038 0.00000 0.00000 0.00004 0.00004 1.97042 A38 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A39 1.92536 0.00000 0.00000 -0.00002 -0.00002 1.92534 A40 1.92361 0.00000 0.00000 0.00001 0.00001 1.92361 A41 1.87341 0.00000 0.00000 0.00001 0.00001 1.87342 A42 1.90558 0.00000 0.00000 0.00001 0.00001 1.90559 A43 1.99593 0.00000 0.00000 -0.00004 -0.00004 1.99589 A44 1.86062 0.00000 0.00000 0.00000 0.00000 1.86063 A45 1.89697 0.00000 0.00000 0.00001 0.00001 1.89698 A46 1.92581 0.00000 0.00000 0.00001 0.00001 1.92581 A47 1.89846 0.00000 0.00000 0.00002 0.00002 1.89848 A48 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A49 2.00764 0.00000 0.00000 -0.00001 -0.00001 2.00763 A50 1.85867 0.00000 0.00000 0.00000 0.00000 1.85867 A51 1.90187 0.00000 0.00000 -0.00002 -0.00002 1.90186 A52 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A53 1.93177 0.00000 0.00000 0.00001 0.00001 1.93178 A54 1.89816 0.00000 0.00000 -0.00001 -0.00001 1.89815 A55 1.98520 0.00000 0.00000 0.00006 0.00006 1.98527 A56 1.86500 0.00000 0.00000 0.00000 0.00000 1.86500 A57 1.89738 0.00000 0.00000 -0.00002 -0.00002 1.89736 A58 1.88192 0.00000 0.00000 -0.00004 -0.00004 1.88188 A59 1.97864 0.00000 0.00000 0.00002 0.00002 1.97866 A60 1.84803 0.00000 0.00000 -0.00001 -0.00001 1.84802 A61 1.90829 0.00000 0.00000 0.00001 0.00001 1.90831 A62 1.92698 0.00000 0.00000 -0.00007 -0.00007 1.92691 A63 1.93627 0.00000 0.00000 0.00002 0.00002 1.93629 A64 1.85997 0.00000 0.00000 0.00002 0.00002 1.85999 A65 1.87411 0.00000 0.00000 0.00001 0.00001 1.87412 A66 1.89616 0.00000 0.00000 0.00000 0.00000 1.89616 A67 1.94093 0.00000 0.00000 -0.00002 -0.00002 1.94091 A68 1.88630 0.00000 0.00000 0.00000 0.00000 1.88630 A69 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A70 1.94108 0.00000 0.00000 0.00001 0.00001 1.94109 A71 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A72 1.91675 0.00000 0.00000 -0.00002 -0.00002 1.91673 A73 1.91277 0.00000 0.00000 0.00001 0.00001 1.91277 A74 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A75 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A76 1.91236 0.00000 0.00000 0.00001 0.00001 1.91237 A77 1.90011 0.00000 0.00000 0.00000 0.00000 1.90011 A78 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A79 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 A80 1.94802 0.00000 0.00000 -0.00001 -0.00001 1.94800 A81 1.93742 0.00000 0.00000 0.00002 0.00002 1.93743 A82 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A83 1.93451 0.00000 0.00000 0.00000 0.00000 1.93451 A84 1.92517 0.00000 0.00000 0.00000 0.00000 1.92517 A85 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A86 1.89158 0.00000 0.00000 -0.00001 -0.00001 1.89156 A87 1.89236 0.00000 0.00000 0.00000 0.00000 1.89237 A88 1.89255 0.00000 0.00000 0.00001 0.00001 1.89256 D1 3.01270 0.00000 0.00000 0.00027 0.00027 3.01296 D2 -0.13600 0.00000 0.00000 0.00027 0.00027 -0.13573 D3 -3.02474 0.00000 0.00000 -0.00027 -0.00027 -3.02502 D4 0.10875 0.00000 0.00000 -0.00027 -0.00027 0.10848 D5 -1.08905 0.00000 0.00000 0.00049 0.00049 -1.08856 D6 1.00180 0.00000 0.00000 0.00049 0.00049 1.00230 D7 3.05002 0.00000 0.00000 0.00049 0.00049 3.05051 D8 -2.52388 0.00000 0.00000 -0.00028 -0.00028 -2.52417 D9 1.68568 0.00000 0.00000 -0.00033 -0.00033 1.68535 D10 -0.50531 0.00000 0.00000 -0.00033 -0.00033 -0.50563 D11 0.59244 0.00000 0.00000 -0.00067 -0.00067 0.59177 D12 2.60072 0.00000 0.00000 -0.00064 -0.00064 2.60008 D13 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