Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237347/Gau-279589.inp" -scrdir="/scratch/webmo-1704971/237347/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 279590. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Mar-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C15H16O5N(-1) E1cB TS1 transition state (H2O) --------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 O 11 B12 6 A11 5 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 2 B15 3 A14 4 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 O 20 B24 19 A23 18 D22 0 C 25 B25 20 A24 19 D23 0 H 26 B26 25 A25 20 D24 0 H 26 B27 25 A26 20 D25 0 H 26 B28 25 A27 20 D26 0 H 19 B29 18 A28 17 D27 0 H 18 B30 17 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 O 1 B32 2 A31 3 D30 0 H 33 B33 1 A32 2 D31 0 H 11 B34 6 A33 5 D32 0 O 11 B35 6 A34 5 D33 0 H 36 B36 11 A35 6 D34 0 Variables: B1 1.49638 B2 1.4759 B3 1.40465 B4 1.39703 B5 1.39221 B6 1.39706 B7 1.4126 B8 1.08576 B9 1.08452 B10 1.52 B11 1.258 B12 1.48 B13 1.08192 B14 1.08422 B15 1.09458 B16 1.51641 B17 1.40147 B18 1.38353 B19 1.39387 B20 1.39163 B21 1.38578 B22 1.08345 B23 1.08025 B24 1.5 B25 1.5 B26 1.09 B27 1.09 B28 1.09 B29 1.0802 B30 1.08217 B31 1.09554 B32 1.4704 B33 0.96723 B34 6.27975 B35 6.83209 B36 0.96466 A1 117.78261 A2 124.21878 A3 122.68033 A4 120.1621 A5 118.65443 A6 115.44792 A7 118.81251 A8 120.54037 A9 124.96472 A10 120. A11 120. A12 120.96762 A13 117.51315 A14 111.17374 A15 111.23221 A16 120.53561 A17 121.08662 A18 118.85521 A19 121.49301 A20 118.71497 A21 119.20605 A22 120.06104 A23 120. A24 120. A25 109.47122 A26 109.47122 A27 109.47122 A28 121.19668 A29 119.48932 A30 110.22389 A31 111.43814 A32 108.32047 A33 14.71833 A34 23.96689 A35 46.85344 D1 31.11903 D2 175.12997 D3 -0.06048 D4 0.24774 D5 -0.27909 D6 -179.6763 D7 -179.86165 D8 179.83564 D9 0. D10 -180. D11 -179.57671 D12 -179.855 D13 160.19067 D14 -174.29991 D15 -71.53966 D16 179.80769 D17 0.54227 D18 0.16055 D19 -0.24717 D20 179.6886 D21 179.45295 D22 -179.83945 D23 0. D24 180. D25 -60. D26 60. D27 -179.68836 D28 -0.59782 D29 -55.04859 D30 63.56064 D31 -173.75332 D32 107.26807 D33 102.16402 D34 -171.60842 3 tetrahedral angles replaced. Add virtual bond connecting atoms O36 and H35 Dist= 2.28D+00. Add virtual bond connecting atoms H35 and C2 Dist= 2.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4964 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5164 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.4704 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4759 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(2,35) 1.4554 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4126 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.397 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3922 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3971 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.52 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3859 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.258 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.48 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4015 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.3986 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3835 calculate D2E/DX2 analytically ! ! R24 R(18,31) 1.0822 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3939 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.0802 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3916 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.5 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3858 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0802 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0835 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5 calculate D2E/DX2 analytically ! ! R33 R(26,27) 1.09 calculate D2E/DX2 analytically ! ! R34 R(26,28) 1.09 calculate D2E/DX2 analytically ! ! R35 R(26,29) 1.09 calculate D2E/DX2 analytically ! ! R36 R(33,34) 0.9672 calculate D2E/DX2 analytically ! ! R37 R(35,36) 1.2065 calculate D2E/DX2 analytically ! ! R38 R(36,37) 0.9647 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.2322 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 110.2239 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.4381 calculate D2E/DX2 analytically ! ! A4 A(17,1,32) 107.5899 calculate D2E/DX2 analytically ! ! A5 A(17,1,33) 109.2202 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 106.9704 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7826 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 110.5868 calculate D2E/DX2 analytically ! ! A9 A(1,2,35) 109.1394 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 111.1737 calculate D2E/DX2 analytically ! ! A11 A(3,2,35) 103.861 calculate D2E/DX2 analytically ! ! A12 A(16,2,35) 103.0234 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.2188 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.1744 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 115.4479 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.6803 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 119.8062 calculate D2E/DX2 analytically ! ! A18 A(5,4,15) 117.5131 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.1621 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 118.8701 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 120.9676 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 118.6544 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 124.9647 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 116.3797 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.4804 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 118.978 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 120.5404 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 122.5733 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 118.8125 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 118.6141 calculate D2E/DX2 analytically ! ! A31 A(6,11,12) 120.0 calculate D2E/DX2 analytically ! ! A32 A(6,11,13) 120.0 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 120.5356 calculate D2E/DX2 analytically ! ! A35 A(1,17,22) 120.8599 calculate D2E/DX2 analytically ! ! A36 A(18,17,22) 118.5977 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 121.0866 calculate D2E/DX2 analytically ! ! A38 A(17,18,31) 119.4893 calculate D2E/DX2 analytically ! ! A39 A(19,18,31) 119.4228 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 118.8552 calculate D2E/DX2 analytically ! ! A41 A(18,19,30) 121.1967 calculate D2E/DX2 analytically ! ! A42 A(20,19,30) 119.9477 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 121.493 calculate D2E/DX2 analytically ! ! A44 A(19,20,25) 120.0 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 118.507 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 118.715 calculate D2E/DX2 analytically ! ! A47 A(20,21,24) 120.061 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 121.2233 calculate D2E/DX2 analytically ! ! A49 A(17,22,21) 121.2431 calculate D2E/DX2 analytically ! ! A50 A(17,22,23) 119.5508 calculate D2E/DX2 analytically ! ! A51 A(21,22,23) 119.206 calculate D2E/DX2 analytically ! ! A52 A(20,25,26) 120.0 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 109.4712 calculate D2E/DX2 analytically ! ! A54 A(25,26,28) 109.4712 calculate D2E/DX2 analytically ! ! A55 A(25,26,29) 109.4712 calculate D2E/DX2 analytically ! ! A56 A(27,26,28) 109.4712 calculate D2E/DX2 analytically ! ! A57 A(27,26,29) 109.4712 calculate D2E/DX2 analytically ! ! A58 A(28,26,29) 109.4712 calculate D2E/DX2 analytically ! ! A59 A(1,33,34) 108.3205 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 105.0094 calculate D2E/DX2 analytically ! ! A61 L(2,35,36,13,-1) 178.2044 calculate D2E/DX2 analytically ! ! A62 L(2,35,36,13,-2) 181.5628 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -174.2999 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 56.354 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,35) -56.2999 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,3) -55.0486 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,16) 175.6053 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,35) 62.9514 calculate D2E/DX2 analytically ! ! D7 D(33,1,2,3) 63.5606 calculate D2E/DX2 analytically ! ! D8 D(33,1,2,16) -65.7854 calculate D2E/DX2 analytically ! ! D9 D(33,1,2,35) -178.4393 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -71.5397 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) 109.4204 calculate D2E/DX2 analytically ! ! D12 D(32,1,17,18) 167.6482 calculate D2E/DX2 analytically ! ! D13 D(32,1,17,22) -11.3917 calculate D2E/DX2 analytically ! ! D14 D(33,1,17,18) 51.8761 calculate D2E/DX2 analytically ! ! D15 D(33,1,17,22) -127.1638 calculate D2E/DX2 analytically ! ! D16 D(2,1,33,34) -173.7533 calculate D2E/DX2 analytically ! ! D17 D(17,1,33,34) 62.9531 calculate D2E/DX2 analytically ! ! D18 D(32,1,33,34) -53.2146 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 31.119 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -153.6767 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) 160.1907 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,8) -24.6051 calculate D2E/DX2 analytically ! ! D23 D(35,2,3,4) -89.6586 calculate D2E/DX2 analytically ! ! D24 D(35,2,3,8) 85.5457 calculate D2E/DX2 analytically ! ! D25 D(1,2,36,37) -129.7259 calculate D2E/DX2 analytically ! ! D26 D(3,2,36,37) -3.0923 calculate D2E/DX2 analytically ! ! D27 D(16,2,36,37) 112.529 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 175.13 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) -5.0801 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) -0.2791 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,15) 179.5109 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) -175.1592 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) 4.7145 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) 0.4499 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) -179.6763 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -0.0605 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) 179.7676 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,6) -179.855 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,14) -0.0269 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 0.2477 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) 179.8356 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,7) -179.5767 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,11) 0.0112 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) -0.0824 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) 179.5041 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) -179.7054 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) -0.1189 calculate D2E/DX2 analytically ! ! D48 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D49 D(5,6,11,13) -180.0 calculate D2E/DX2 analytically ! ! D50 D(7,6,11,12) 179.5963 calculate D2E/DX2 analytically ! ! D51 D(7,6,11,13) -0.4037 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,3) -0.2816 calculate D2E/DX2 analytically ! ! D53 D(6,7,8,9) 179.8443 calculate D2E/DX2 analytically ! ! D54 D(10,7,8,3) -179.8616 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,9) 0.2643 calculate D2E/DX2 analytically ! ! D56 D(1,17,18,19) 179.8077 calculate D2E/DX2 analytically ! ! D57 D(1,17,18,31) -0.5978 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) -1.131 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,31) 178.4635 calculate D2E/DX2 analytically ! ! D60 D(1,17,22,21) -179.8989 calculate D2E/DX2 analytically ! ! D61 D(1,17,22,23) 0.0439 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) 1.0429 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) -179.0142 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) 0.5423 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,30) -179.6884 calculate D2E/DX2 analytically ! ! D66 D(31,18,19,20) -179.0525 calculate D2E/DX2 analytically ! ! D67 D(31,18,19,30) 0.7169 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) 0.1606 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) -179.8394 calculate D2E/DX2 analytically ! ! D70 D(30,19,20,21) -179.6118 calculate D2E/DX2 analytically ! ! D71 D(30,19,20,25) 0.3882 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) -0.2472 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) 179.4529 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) 179.7528 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) -0.5471 calculate D2E/DX2 analytically ! ! D76 D(19,20,25,26) 0.0 calculate D2E/DX2 analytically ! ! D77 D(21,20,25,26) 180.0 calculate D2E/DX2 analytically ! ! D78 D(20,21,22,17) -0.3684 calculate D2E/DX2 analytically ! ! D79 D(20,21,22,23) 179.6886 calculate D2E/DX2 analytically ! ! D80 D(24,21,22,17) 179.9352 calculate D2E/DX2 analytically ! ! D81 D(24,21,22,23) -0.0079 calculate D2E/DX2 analytically ! ! D82 D(20,25,26,27) 180.0 calculate D2E/DX2 analytically ! ! D83 D(20,25,26,28) -60.0 calculate D2E/DX2 analytically ! ! D84 D(20,25,26,29) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 194 maximum allowed number of steps= 222. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.496376 3 6 0 1.305763 0.000000 2.184320 4 6 0 2.468105 0.600286 1.672782 5 6 0 3.662472 0.667596 2.394335 6 6 0 3.736918 0.128458 3.675754 7 6 0 2.600104 -0.479838 4.213714 8 6 0 1.423739 -0.541521 3.483660 9 1 0 0.559338 -1.023526 3.930151 10 1 0 2.654575 -0.908752 5.208326 11 7 0 4.977507 0.137735 4.553964 12 8 0 6.041597 0.661043 4.133936 13 8 0 4.933578 -0.468890 5.903215 14 1 0 4.521998 1.141157 1.938804 15 1 0 2.458868 1.031635 0.678106 16 1 0 -0.649648 -0.792414 1.881258 17 6 0 -1.406486 0.140388 -0.549165 18 6 0 -2.318381 -0.919271 -0.450751 19 6 0 -3.605560 -0.802213 -0.944324 20 6 0 -3.985086 0.390772 -1.557211 21 6 0 -3.099531 1.456782 -1.683953 22 6 0 -1.815573 1.319141 -1.181072 23 1 0 -1.118008 2.142237 -1.279963 24 1 0 -3.415479 2.367745 -2.171044 25 8 0 -5.375412 0.546847 -2.098169 26 6 0 -6.357315 -0.580894 -1.979576 27 1 0 -7.306644 -0.284513 -2.425707 28 1 0 -5.969225 -1.456744 -2.499549 29 1 0 -6.509594 -0.820917 -0.927292 30 1 0 -4.311398 -1.616046 -0.864976 31 1 0 -2.009162 -1.846846 0.013027 32 1 0 0.588921 0.842586 -0.378716 33 8 0 0.609400 -1.225515 -0.537427 34 1 0 0.676325 -1.135711 -1.498154 35 1 0 -0.645513 1.214032 1.973565 36 8 0 -1.172802 2.205436 2.414863 37 1 0 -0.545233 2.557184 3.057518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496376 0.000000 3 C 2.544852 1.475901 0.000000 4 C 3.041396 2.546175 1.404655 0.000000 5 C 4.426310 3.829584 2.458428 1.397025 0.000000 6 C 5.243303 4.327903 2.855064 2.417520 1.392210 7 C 4.974552 3.791399 2.454384 2.764132 2.399036 8 C 3.802126 2.503911 1.412603 2.381953 2.767764 9 H 4.099579 2.698837 2.157007 3.372813 3.853319 10 H 5.916017 4.653082 3.433619 3.848641 3.379242 11 N 6.747825 5.843234 4.372172 3.848670 2.583422 12 O 7.350327 6.625300 5.163924 4.339448 2.947286 13 O 7.707658 6.631762 5.216424 5.011811 3.901224 14 H 5.050710 4.684704 3.421504 2.140510 1.081921 15 H 2.751387 2.789241 2.159306 1.084217 2.127587 16 H 2.142218 1.094576 2.131525 3.421033 4.581403 17 C 1.516409 2.486394 3.853303 4.490102 5.885276 18 C 2.534389 3.164057 4.574176 5.452422 6.810526 19 C 3.812527 4.427260 5.878185 6.760597 8.132114 20 C 4.296338 5.035674 6.491906 7.219448 8.612577 21 C 3.816413 4.673736 6.040891 6.557426 7.935990 22 C 2.536014 3.493590 4.775849 5.197224 6.573965 23 H 2.734489 3.680650 4.739737 4.894541 6.207094 24 H 4.688833 5.542715 6.845841 7.246757 8.592472 25 O 5.796241 6.489595 7.954674 8.703085 10.093587 26 C 6.683683 7.268778 8.740608 9.624082 11.003906 27 H 7.704028 8.297634 9.772761 10.636081 12.019185 28 H 6.633363 7.329473 8.774177 9.634743 11.010564 29 H 6.626355 6.994490 8.451972 9.454062 10.803693 30 H 4.684863 5.174528 6.592595 7.570602 8.911831 31 H 2.729055 3.106107 4.371966 5.365554 6.645335 32 H 1.095538 2.138399 2.791589 2.792614 4.143326 33 O 1.470402 2.451451 3.065080 3.416629 4.636846 34 H 1.997929 3.273296 3.904696 4.034724 5.226897 35 H 2.405310 1.455427 2.307762 3.187754 4.362840 36 O 3.474331 2.661396 3.325715 4.047641 5.073977 37 H 4.023044 3.045264 3.275339 3.850604 4.659950 6 7 8 9 10 6 C 0.000000 7 C 1.397058 0.000000 8 C 2.415899 1.385864 0.000000 9 H 3.389513 2.130899 1.085759 0.000000 10 H 2.143840 1.084522 2.150417 2.457015 0.000000 11 N 1.520000 2.479760 3.773090 4.610627 2.630463 12 O 2.409382 3.626548 4.815977 5.738856 3.884648 13 O 2.598153 2.880908 4.263624 4.830587 2.422850 14 H 2.158450 3.390652 3.849311 4.934976 4.287094 15 H 3.381572 3.847729 3.378970 4.290419 4.932169 16 H 4.828062 4.012349 2.632408 2.390193 4.690502 17 C 6.656177 6.254796 4.973817 5.028264 7.123316 18 C 7.402191 6.792778 5.442954 5.242561 7.533629 19 C 8.724865 8.075863 6.705882 6.415284 8.778141 20 C 9.331778 8.799220 7.452176 7.263826 9.567986 21 C 8.787943 8.427267 7.152441 7.145448 9.284881 22 C 7.472392 7.199878 5.976196 6.103515 8.109879 23 H 7.223901 7.133031 6.029522 6.323040 8.101779 24 H 9.505590 9.222858 7.991091 8.032713 10.101292 25 O 10.795730 10.222661 8.863961 8.603950 10.953736 26 C 11.592216 10.890473 9.507539 9.108287 11.532025 27 H 12.623733 11.927436 10.545438 10.139859 12.565589 28 H 11.612771 10.929577 9.554703 9.173378 11.579360 29 H 11.272992 10.465795 9.081427 8.579371 11.028849 30 H 9.404090 8.651758 7.277158 6.860641 9.268767 31 H 7.094705 6.384342 5.053115 4.755934 7.044260 32 H 5.182528 5.184986 4.186958 4.695698 6.208797 33 O 5.418994 5.205024 4.159343 4.472422 6.107107 34 H 6.142856 6.062717 5.072490 5.430724 6.995846 35 H 4.825103 4.292027 3.105504 3.207267 5.085319 36 O 5.478050 4.968036 3.928119 3.965174 5.670134 37 H 4.961627 4.522547 3.696000 3.847473 5.184348 11 12 13 14 15 11 N 0.000000 12 O 1.258000 0.000000 13 O 1.480000 2.373774 0.000000 14 H 2.837853 2.712618 4.298628 0.000000 15 H 4.707959 4.991597 5.973066 2.420301 0.000000 16 H 6.298683 7.208319 6.888629 5.521588 3.799685 17 C 8.172962 8.813425 9.066468 6.506801 4.152286 18 C 8.910355 9.664678 9.652287 7.533003 5.282279 19 C 10.236392 10.999886 10.950652 8.840041 6.540074 20 C 10.850740 11.532414 11.659311 9.227984 6.850686 21 C 10.290289 10.864680 11.216246 8.444626 6.054410 22 C 8.968406 9.508813 9.946618 7.066124 4.670123 23 H 8.672257 9.097482 9.748729 6.570563 4.226289 24 H 10.983665 11.493559 11.956041 9.022135 6.664144 25 O 12.312643 13.007700 13.089275 10.705563 8.325783 26 C 13.102739 13.879858 13.770810 11.690963 9.348188 27 H 14.134867 14.902971 14.806349 12.688509 10.331076 28 H 13.119656 13.883372 13.800486 11.683914 9.344639 29 H 12.763881 13.614133 13.331388 11.565477 9.297449 30 H 10.896073 11.720015 11.514944 9.669138 7.431542 31 H 8.565759 9.385421 9.208405 7.435915 5.356424 32 H 6.639867 7.080160 7.749753 4.574838 2.156227 33 O 6.845514 7.408744 7.794412 5.200123 3.161135 34 H 7.533257 7.983415 8.564410 5.637908 3.551191 35 H 6.279747 7.049145 7.028558 5.168142 3.368778 36 O 6.832089 7.575481 7.523861 5.812923 4.193228 37 H 6.212386 6.938326 6.875498 5.378986 4.124746 16 17 18 19 20 16 H 0.000000 17 C 2.711067 0.000000 18 C 2.870371 1.401469 0.000000 19 C 4.089185 2.424989 1.383527 0.000000 20 C 4.934384 2.779932 2.391312 1.393873 0.000000 21 C 4.875607 2.426322 2.788658 2.430262 1.391635 22 C 3.898194 1.398612 2.407628 2.785721 2.389589 23 H 4.338763 2.150508 3.391360 3.869154 3.371147 24 H 5.835888 3.409936 3.868787 3.404351 2.147013 25 O 6.321574 4.279835 3.769472 2.506729 1.500000 26 C 6.894073 5.203559 4.331834 2.948369 2.598076 27 H 7.945030 6.205950 5.402419 4.020016 3.499006 28 H 6.923201 5.212813 4.220795 2.904143 2.870214 29 H 6.498287 5.206610 4.219363 2.904143 2.870214 30 H 4.650654 3.409297 2.151556 1.080198 2.147787 31 H 2.539763 2.151367 1.082175 2.134542 3.372960 32 H 3.052010 2.122212 3.400255 4.540809 4.744947 33 O 2.760945 2.435083 2.945030 4.255660 4.976108 34 H 3.646435 2.620518 3.179963 4.330415 4.905343 35 H 2.008573 2.845340 3.636864 4.619654 4.929187 36 O 3.089584 3.620013 4.391798 5.123319 5.194162 37 H 3.551661 4.426152 5.247642 6.055236 6.149931 21 22 23 24 25 21 C 0.000000 22 C 1.385779 0.000000 23 H 2.135297 1.083450 0.000000 24 H 1.080248 2.153907 2.474521 0.000000 25 O 2.485797 3.756322 4.619547 2.676250 0.000000 26 C 3.853917 4.987501 5.946028 4.169597 1.500000 27 H 4.613253 5.854288 6.745448 4.715983 2.127933 28 H 4.170009 5.166889 6.162335 4.610451 2.127933 29 H 4.170009 5.165083 6.162293 4.613896 2.127933 30 H 3.403177 3.865796 4.949207 4.287083 2.707581 31 H 3.870737 3.389221 4.287046 4.950826 4.638809 32 H 3.960500 2.579238 2.327004 4.644757 6.214277 33 O 4.718624 3.573520 3.857078 5.637365 6.433907 34 H 4.583954 3.512320 3.743285 5.428614 6.309876 35 H 4.411187 3.366277 3.416177 5.116791 6.276631 36 O 4.590541 3.758912 3.695773 5.107494 6.385945 37 H 5.496988 4.594797 4.394769 5.967585 7.345283 26 27 28 29 30 26 C 0.000000 27 H 1.090000 0.000000 28 H 1.090000 1.779963 0.000000 29 H 1.090000 1.779963 1.779963 0.000000 30 H 2.549441 3.630477 2.333581 2.338413 0.000000 31 H 4.947680 6.037518 4.706094 4.710691 2.474762 32 H 7.269061 8.234104 7.265957 7.311435 5.504039 33 O 7.143561 8.192365 6.868894 7.141132 4.947126 34 H 7.071894 8.081627 6.728239 7.215428 5.050645 35 H 7.174522 8.122186 7.448739 6.851528 5.431884 36 O 7.345332 8.200914 7.782589 6.986427 5.933957 37 H 8.306633 9.157384 8.741413 7.928674 6.854619 31 32 33 34 35 31 H 0.000000 32 H 3.759859 0.000000 33 O 2.746984 2.074282 0.000000 34 H 3.162471 2.274739 0.967233 0.000000 35 H 3.882296 2.682354 3.719042 4.395609 0.000000 36 O 4.784277 3.572830 4.864533 5.467562 1.206507 37 H 5.550450 4.004230 5.344681 5.990311 1.728892 36 37 36 O 0.000000 37 H 0.964663 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.714124 0.925979 -0.269004 2 6 0 0.118986 -0.308604 -0.124518 3 6 0 1.586669 -0.154044 -0.141838 4 6 0 2.267111 0.980411 0.330461 5 6 0 3.660939 1.053437 0.390387 6 6 0 4.436474 -0.025118 -0.026161 7 6 0 3.791953 -1.168182 -0.505502 8 6 0 2.408342 -1.223586 -0.561814 9 1 0 1.939122 -2.125887 -0.942019 10 1 0 4.391161 -2.008377 -0.838981 11 7 0 5.955946 -0.062506 -0.011715 12 8 0 6.605757 0.933188 0.399263 13 8 0 6.670947 -1.270314 -0.481153 14 1 0 4.121082 1.959522 0.761645 15 1 0 1.705441 1.845957 0.663452 16 1 0 -0.205994 -1.077288 -0.832761 17 6 0 -2.188280 0.617488 -0.092382 18 6 0 -2.890465 -0.090859 -1.076910 19 6 0 -4.234551 -0.381938 -0.925745 20 6 0 -4.891620 0.052114 0.224361 21 6 0 -4.227091 0.770002 1.214151 22 6 0 -2.880487 1.049234 1.043646 23 1 0 -2.356492 1.612019 1.806907 24 1 0 -4.761173 1.102737 2.092205 25 8 0 -6.347789 -0.252392 0.416320 26 6 0 -7.096861 -1.023998 -0.629394 27 1 0 -8.133977 -1.146585 -0.317202 28 1 0 -7.063554 -0.481888 -1.574437 29 1 0 -6.637378 -2.004221 -0.756427 30 1 0 -4.776303 -0.932100 -1.681161 31 1 0 -2.374943 -0.410006 -1.973283 32 1 0 -0.436181 1.661806 0.493563 33 8 0 -0.506527 1.564351 -1.577234 34 1 0 -0.985864 2.404419 -1.585093 35 1 0 -0.152142 -0.918580 1.168807 36 8 0 -0.344937 -1.459367 2.229956 37 1 0 0.533999 -1.601742 2.601136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0192774 0.0942264 0.0935823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1530.9759870879 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.26D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.32D-07 NBFU= 660 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2759 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1718 1580. Error on total polarization charges = 0.02361 SCF Done: E(RB3LYP) = -1012.36655584 A.U. after 19 cycles NFock= 19 Conv=0.24D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 660 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 660 NOA= 77 NOB= 77 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.13775505D+03 **** Warning!!: The smallest alpha delta epsilon is 0.76057586D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.72D-01 1.57D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 7.79D-02 9.70D-02. 108 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 1.74D-03 7.21D-03. 108 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.20D-05 5.10D-04. 108 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 3.46D-08 1.53D-05. 108 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 5.76D-11 5.45D-07. 49 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 9.09D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 1.46D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 698 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17359 -19.14901 -19.13467 -19.12084 -19.06722 Alpha occ. eigenvalues -- -14.52971 -10.24138 -10.23592 -10.22314 -10.22246 Alpha occ. eigenvalues -- -10.19813 -10.19678 -10.18977 -10.18241 -10.17979 Alpha occ. eigenvalues -- -10.17921 -10.17843 -10.17825 -10.17820 -10.17749 Alpha occ. eigenvalues -- -10.14472 -1.15395 -1.01209 -1.01014 -0.94866 Alpha occ. eigenvalues -- -0.92463 -0.88011 -0.86526 -0.80796 -0.77511 Alpha occ. eigenvalues -- -0.76072 -0.75982 -0.73361 -0.70004 -0.67757 Alpha occ. eigenvalues -- -0.63194 -0.62072 -0.61370 -0.58883 -0.56968 Alpha occ. eigenvalues -- -0.54253 -0.52773 -0.51215 -0.50001 -0.48867 Alpha occ. eigenvalues -- -0.48270 -0.47172 -0.46666 -0.45704 -0.45369 Alpha occ. eigenvalues -- -0.45135 -0.44712 -0.44189 -0.43504 -0.43079 Alpha occ. eigenvalues -- -0.41800 -0.40545 -0.39569 -0.39017 -0.38109 Alpha occ. eigenvalues -- -0.36714 -0.35916 -0.35525 -0.35006 -0.33266 Alpha occ. eigenvalues -- -0.32259 -0.31499 -0.31083 -0.29595 -0.28500 Alpha occ. eigenvalues -- -0.28003 -0.27818 -0.26965 -0.26707 -0.26333 Alpha occ. eigenvalues -- -0.23179 -0.19206 Alpha virt. eigenvalues -- -0.11601 -0.02470 -0.02137 -0.01209 -0.00338 Alpha virt. eigenvalues -- -0.00173 0.00619 0.01353 0.01857 0.02133 Alpha virt. eigenvalues -- 0.02707 0.03028 0.03806 0.03854 0.04202 Alpha virt. eigenvalues -- 0.04885 0.05403 0.05784 0.06142 0.06342 Alpha virt. eigenvalues -- 0.07424 0.07787 0.08183 0.08538 0.09024 Alpha virt. eigenvalues -- 0.09527 0.09951 0.10444 0.11044 0.11151 Alpha virt. eigenvalues -- 0.11531 0.11758 0.12096 0.12602 0.12648 Alpha virt. eigenvalues -- 0.13027 0.13138 0.13652 0.13895 0.14169 Alpha virt. eigenvalues -- 0.14299 0.14873 0.14925 0.15380 0.15654 Alpha virt. eigenvalues -- 0.15845 0.16528 0.17200 0.17370 0.17848 Alpha virt. eigenvalues -- 0.18117 0.18322 0.18684 0.18881 0.19037 Alpha virt. eigenvalues -- 0.19196 0.19416 0.19802 0.20049 0.20288 Alpha virt. eigenvalues -- 0.20581 0.21157 0.21456 0.21611 0.21703 Alpha virt. eigenvalues -- 0.21817 0.22015 0.22525 0.22895 0.23137 Alpha virt. eigenvalues -- 0.23306 0.23398 0.23643 0.24198 0.24725 Alpha virt. eigenvalues -- 0.24956 0.25107 0.25906 0.26159 0.26462 Alpha virt. eigenvalues -- 0.26516 0.27007 0.27370 0.27454 0.27797 Alpha virt. eigenvalues -- 0.27925 0.28247 0.28948 0.29247 0.29519 Alpha virt. eigenvalues -- 0.30042 0.30298 0.30312 0.30941 0.31475 Alpha virt. eigenvalues -- 0.31667 0.31839 0.32776 0.33209 0.33655 Alpha virt. eigenvalues -- 0.33818 0.34625 0.34853 0.35023 0.35935 Alpha virt. eigenvalues -- 0.36516 0.36978 0.37215 0.37709 0.38447 Alpha virt. eigenvalues -- 0.38948 0.39553 0.40017 0.40571 0.41020 Alpha virt. eigenvalues -- 0.41725 0.42777 0.43132 0.43686 0.44769 Alpha virt. eigenvalues -- 0.45695 0.47504 0.47896 0.49008 0.49505 Alpha virt. eigenvalues -- 0.50047 0.50245 0.51334 0.51734 0.52053 Alpha virt. eigenvalues -- 0.52414 0.52903 0.53299 0.53676 0.54361 Alpha virt. eigenvalues -- 0.54571 0.55011 0.55648 0.56297 0.56707 Alpha virt. eigenvalues -- 0.57718 0.59214 0.59530 0.60434 0.60742 Alpha virt. eigenvalues -- 0.60933 0.61284 0.61642 0.61807 0.62166 Alpha virt. eigenvalues -- 0.62540 0.63034 0.63414 0.63752 0.64373 Alpha virt. eigenvalues -- 0.65215 0.65813 0.65912 0.66280 0.66784 Alpha virt. eigenvalues -- 0.67270 0.67732 0.68167 0.68190 0.68635 Alpha virt. eigenvalues -- 0.69270 0.70276 0.70733 0.71037 0.71506 Alpha virt. eigenvalues -- 0.71662 0.72554 0.72707 0.73876 0.74437 Alpha virt. eigenvalues -- 0.74763 0.75496 0.76190 0.76407 0.77115 Alpha virt. eigenvalues -- 0.78382 0.78658 0.79054 0.79752 0.80104 Alpha virt. eigenvalues -- 0.80577 0.81157 0.81546 0.82208 0.82627 Alpha virt. eigenvalues -- 0.83336 0.83963 0.84475 0.84774 0.85066 Alpha virt. eigenvalues -- 0.85621 0.86120 0.86804 0.87811 0.88032 Alpha virt. eigenvalues -- 0.88620 0.89217 0.90237 0.90397 0.91548 Alpha virt. eigenvalues -- 0.92712 0.94532 0.95709 0.97098 0.97733 Alpha virt. eigenvalues -- 0.97829 0.98393 1.00265 1.01070 1.02343 Alpha virt. eigenvalues -- 1.02909 1.04026 1.05015 1.05997 1.06483 Alpha virt. eigenvalues -- 1.06538 1.07751 1.08384 1.08949 1.09351 Alpha virt. eigenvalues -- 1.10141 1.10798 1.11431 1.12156 1.12657 Alpha virt. eigenvalues -- 1.13556 1.14491 1.14896 1.15399 1.16717 Alpha virt. eigenvalues -- 1.16830 1.17502 1.17829 1.18536 1.18831 Alpha virt. eigenvalues -- 1.19904 1.19958 1.20802 1.21411 1.21790 Alpha virt. eigenvalues -- 1.22548 1.23547 1.24012 1.24969 1.25776 Alpha virt. eigenvalues -- 1.27319 1.27778 1.28307 1.29350 1.30177 Alpha virt. eigenvalues -- 1.30792 1.31750 1.32442 1.32917 1.34141 Alpha virt. eigenvalues -- 1.34227 1.35133 1.35283 1.35362 1.36570 Alpha virt. eigenvalues -- 1.37004 1.37829 1.38521 1.39237 1.40340 Alpha virt. eigenvalues -- 1.40845 1.42163 1.42275 1.44153 1.44559 Alpha virt. eigenvalues -- 1.45460 1.46450 1.48664 1.49186 1.49787 Alpha virt. eigenvalues -- 1.51272 1.51702 1.52946 1.53525 1.54608 Alpha virt. eigenvalues -- 1.56090 1.56630 1.57235 1.58892 1.59077 Alpha virt. eigenvalues -- 1.60536 1.61494 1.62674 1.63809 1.65115 Alpha virt. eigenvalues -- 1.65880 1.66289 1.67530 1.67977 1.69274 Alpha virt. eigenvalues -- 1.70328 1.71555 1.71940 1.72133 1.72739 Alpha virt. eigenvalues -- 1.73639 1.75204 1.77417 1.77888 1.78367 Alpha virt. eigenvalues -- 1.78852 1.79285 1.79578 1.80580 1.82391 Alpha virt. eigenvalues -- 1.83016 1.83642 1.84407 1.85634 1.87332 Alpha virt. eigenvalues -- 1.88001 1.89140 1.89847 1.91964 1.94140 Alpha virt. eigenvalues -- 1.95319 1.96424 1.97528 1.99668 2.00478 Alpha virt. eigenvalues -- 2.01649 2.03935 2.08978 2.09615 2.10250 Alpha virt. eigenvalues -- 2.12965 2.14437 2.15077 2.16657 2.17346 Alpha virt. eigenvalues -- 2.17418 2.18728 2.20682 2.21217 2.22967 Alpha virt. eigenvalues -- 2.24384 2.27717 2.28869 2.32808 2.35132 Alpha virt. eigenvalues -- 2.35620 2.36067 2.37266 2.38048 2.40378 Alpha virt. eigenvalues -- 2.40659 2.40932 2.42866 2.44906 2.45193 Alpha virt. eigenvalues -- 2.45849 2.48711 2.50952 2.52737 2.53703 Alpha virt. eigenvalues -- 2.57622 2.59379 2.61005 2.61976 2.63705 Alpha virt. eigenvalues -- 2.64662 2.66271 2.66698 2.68175 2.68840 Alpha virt. eigenvalues -- 2.73147 2.73804 2.75891 2.76263 2.77361 Alpha virt. eigenvalues -- 2.78484 2.79416 2.80612 2.81328 2.81660 Alpha virt. eigenvalues -- 2.82171 2.83182 2.84524 2.86030 2.87068 Alpha virt. eigenvalues -- 2.88004 2.89366 2.90715 2.92452 2.93860 Alpha virt. eigenvalues -- 2.95313 2.96795 2.97896 3.00694 3.01870 Alpha virt. eigenvalues -- 3.02869 3.04942 3.05153 3.06305 3.06945 Alpha virt. eigenvalues -- 3.10411 3.10920 3.12103 3.12236 3.12509 Alpha virt. eigenvalues -- 3.13426 3.14690 3.15744 3.17769 3.18609 Alpha virt. eigenvalues -- 3.18823 3.22577 3.23670 3.25104 3.27409 Alpha virt. eigenvalues -- 3.28795 3.30452 3.30655 3.30974 3.31933 Alpha virt. eigenvalues -- 3.32509 3.34902 3.35862 3.36596 3.37162 Alpha virt. eigenvalues -- 3.37601 3.38344 3.39251 3.40114 3.42151 Alpha virt. eigenvalues -- 3.42749 3.42968 3.45534 3.46138 3.47271 Alpha virt. eigenvalues -- 3.48032 3.49684 3.50517 3.51998 3.52598 Alpha virt. eigenvalues -- 3.53893 3.54384 3.55939 3.57242 3.57629 Alpha virt. eigenvalues -- 3.58492 3.59427 3.60113 3.60435 3.60641 Alpha virt. eigenvalues -- 3.61531 3.61787 3.61941 3.64116 3.66475 Alpha virt. eigenvalues -- 3.67151 3.67986 3.68287 3.70345 3.71565 Alpha virt. eigenvalues -- 3.72069 3.72966 3.75791 3.77380 3.79135 Alpha virt. eigenvalues -- 3.79379 3.79922 3.80638 3.80960 3.81619 Alpha virt. eigenvalues -- 3.82192 3.84160 3.85980 3.86809 3.88817 Alpha virt. eigenvalues -- 3.90787 3.91458 3.93322 3.94766 3.95512 Alpha virt. eigenvalues -- 3.97245 3.98049 4.00306 4.01155 4.03187 Alpha virt. eigenvalues -- 4.05249 4.06420 4.08567 4.09079 4.11578 Alpha virt. eigenvalues -- 4.15685 4.16289 4.18452 4.19359 4.21353 Alpha virt. eigenvalues -- 4.27190 4.30832 4.31434 4.36670 4.48276 Alpha virt. eigenvalues -- 4.52855 4.55032 4.56132 4.61215 4.67478 Alpha virt. eigenvalues -- 4.71008 4.80284 4.82532 4.82733 4.86253 Alpha virt. eigenvalues -- 4.87159 4.92142 4.98680 4.99646 5.01216 Alpha virt. eigenvalues -- 5.04526 5.05215 5.06307 5.09558 5.19614 Alpha virt. eigenvalues -- 5.25627 5.26500 5.31298 5.35351 5.38688 Alpha virt. eigenvalues -- 5.41837 5.46227 5.63752 5.75110 5.79281 Alpha virt. eigenvalues -- 5.79929 6.07058 6.70966 6.75161 6.79097 Alpha virt. eigenvalues -- 6.81974 6.85219 6.87764 6.89184 6.92448 Alpha virt. eigenvalues -- 6.92621 6.94883 6.95465 6.95971 7.00270 Alpha virt. eigenvalues -- 7.00681 7.02250 7.05435 7.09708 7.13849 Alpha virt. eigenvalues -- 7.18887 7.26540 7.29523 7.33531 7.38337 Alpha virt. eigenvalues -- 7.40138 7.50466 23.65905 23.68762 23.93043 Alpha virt. eigenvalues -- 23.95212 23.95731 24.02134 24.03773 24.04294 Alpha virt. eigenvalues -- 24.05361 24.08745 24.12397 24.13100 24.16356 Alpha virt. eigenvalues -- 24.16728 24.21008 35.45912 49.92739 49.97039 Alpha virt. eigenvalues -- 49.99719 50.02229 50.02404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.565141 1.237158 -1.232460 0.290261 -0.032660 -0.120899 2 C 1.237158 8.821530 -0.553133 -0.355377 -0.270736 -0.662341 3 C -1.232460 -0.553133 11.211213 -2.155781 0.035451 -1.967962 4 C 0.290261 -0.355377 -2.155781 17.540240 -2.399521 -0.874584 5 C -0.032660 -0.270736 0.035451 -2.399521 10.225539 0.015641 6 C -0.120899 -0.662341 -1.967962 -0.874584 0.015641 10.440231 7 C -0.100629 0.002017 -1.252777 -1.435192 -1.941450 0.584658 8 C -0.350585 -0.368457 0.863887 -4.792687 0.227685 -1.297774 9 H 0.000723 -0.018662 -0.047086 0.006013 0.007855 0.018857 10 H 0.000419 0.005001 0.008287 -0.003991 -0.004902 -0.092341 11 N 0.001630 0.005987 -0.030542 -0.005402 0.111819 0.119405 12 O 0.000529 0.002911 0.043356 0.108221 0.085352 -0.372076 13 O 0.000561 0.001305 0.035304 0.047061 0.015716 -0.407466 14 H 0.001123 0.000749 0.033423 -0.014152 0.459940 -0.122046 15 H -0.003595 0.018216 -0.092778 0.470257 -0.073011 0.013557 16 H -0.034465 0.416434 -0.148382 0.016861 -0.000191 0.004006 17 C -1.252743 -0.581214 -0.141784 0.656035 -0.014742 0.084031 18 C -3.190758 -0.789715 0.686894 0.667821 -0.056642 0.049725 19 C 0.263442 0.205833 0.097393 0.139968 0.010122 0.001290 20 C -0.619559 -0.366886 0.037287 -0.011533 -0.002472 0.000631 21 C 0.540868 0.392697 0.148397 -0.165662 -0.000886 -0.004934 22 C 1.241345 -0.536066 -0.402370 -0.845457 0.014429 -0.055313 23 H -0.007317 -0.006700 0.004371 -0.002235 0.000613 0.000013 24 H 0.009680 -0.000281 -0.000253 0.000073 0.000017 -0.000000 25 O -0.004391 -0.000923 -0.000108 -0.000074 -0.000003 -0.000001 26 C 0.004852 -0.001966 -0.000583 0.000168 0.000019 -0.000002 27 H -0.000064 -0.000002 0.000000 -0.000000 -0.000000 -0.000000 28 H -0.000275 0.000078 -0.000006 -0.000001 -0.000000 -0.000000 29 H 0.000122 -0.000143 0.000009 0.000000 0.000000 0.000000 30 H 0.008887 0.000699 -0.000298 0.000051 0.000008 -0.000000 31 H 0.000798 0.006883 -0.009837 -0.001140 -0.000121 0.000006 32 H 0.400724 -0.062357 0.046063 -0.075150 0.004761 -0.004649 33 O 0.196119 -0.014967 -0.168690 0.230711 -0.021052 0.007642 34 H 0.017984 -0.033585 -0.012602 0.008041 0.006350 0.000985 35 H -0.034763 0.134748 0.031978 0.023099 0.000739 0.007294 36 O 0.146051 -0.011930 0.103796 -0.143421 0.035156 -0.016098 37 H 0.003273 0.020179 0.004149 -0.019698 0.002735 -0.000087 7 8 9 10 11 12 1 C -0.100629 -0.350585 0.000723 0.000419 0.001630 0.000529 2 C 0.002017 -0.368457 -0.018662 0.005001 0.005987 0.002911 3 C -1.252777 0.863887 -0.047086 0.008287 -0.030542 0.043356 4 C -1.435192 -4.792687 0.006013 -0.003991 -0.005402 0.108221 5 C -1.941450 0.227685 0.007855 -0.004902 0.111819 0.085352 6 C 0.584658 -1.297774 0.018857 -0.092341 0.119405 -0.372076 7 C 9.387764 0.785534 -0.007448 0.431838 -0.258516 0.105966 8 C 0.785534 10.564742 0.382557 0.005216 0.091241 -0.008750 9 H -0.007448 0.382557 0.560939 -0.006424 -0.000473 0.000044 10 H 0.431838 0.005216 -0.006424 0.521477 -0.004584 -0.000002 11 N -0.258516 0.091241 -0.000473 -0.004584 6.454228 0.336067 12 O 0.105966 -0.008750 0.000044 -0.000002 0.336067 7.908987 13 O 0.175055 0.073410 0.000084 -0.000747 0.347908 -0.063936 14 H -0.009788 -0.001011 0.000087 -0.000289 -0.010068 0.005161 15 H 0.007850 -0.003978 -0.000440 0.000079 -0.000282 0.000127 16 H 0.035590 0.054954 0.006033 -0.000071 -0.000024 0.000001 17 C -0.117498 -0.095379 -0.004684 0.000071 -0.000156 -0.000208 18 C -0.073476 -0.378967 0.000553 -0.000029 -0.000316 -0.000024 19 C -0.018963 -0.118348 0.000592 -0.000002 -0.000007 0.000000 20 C -0.006478 -0.003615 -0.000193 0.000001 -0.000002 -0.000000 21 C 0.019324 0.074073 0.000261 -0.000002 -0.000001 0.000002 22 C 0.032854 0.376954 -0.002185 0.000018 0.000193 0.000026 23 H -0.000056 0.000705 0.000001 -0.000000 -0.000000 -0.000000 24 H 0.000001 0.000027 -0.000000 0.000000 0.000000 0.000000 25 O 0.000001 -0.000005 0.000000 -0.000000 0.000000 0.000000 26 C -0.000027 -0.000109 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000007 0.000063 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000498 0.002306 0.000024 0.000000 -0.000000 0.000000 32 H 0.006564 0.050047 0.000034 -0.000001 -0.000012 -0.000001 33 O -0.007447 -0.121996 0.000198 -0.000008 0.000036 0.000004 34 H -0.000101 0.011668 -0.000018 0.000000 -0.000001 -0.000000 35 H -0.001057 -0.032294 0.000384 -0.000006 -0.000015 -0.000000 36 O -0.046338 -0.041961 -0.001849 0.000041 0.000019 0.000009 37 H -0.000086 0.002188 -0.000099 -0.000000 0.000005 -0.000003 13 14 15 16 17 18 1 C 0.000561 0.001123 -0.003595 -0.034465 -1.252743 -3.190758 2 C 0.001305 0.000749 0.018216 0.416434 -0.581214 -0.789715 3 C 0.035304 0.033423 -0.092778 -0.148382 -0.141784 0.686894 4 C 0.047061 -0.014152 0.470257 0.016861 0.656035 0.667821 5 C 0.015716 0.459940 -0.073011 -0.000191 -0.014742 -0.056642 6 C -0.407466 -0.122046 0.013557 0.004006 0.084031 0.049725 7 C 0.175055 -0.009788 0.007850 0.035590 -0.117498 -0.073476 8 C 0.073410 -0.001011 -0.003978 0.054954 -0.095379 -0.378967 9 H 0.000084 0.000087 -0.000440 0.006033 -0.004684 0.000553 10 H -0.000747 -0.000289 0.000079 -0.000071 0.000071 -0.000029 11 N 0.347908 -0.010068 -0.000282 -0.000024 -0.000156 -0.000316 12 O -0.063936 0.005161 0.000127 0.000001 -0.000208 -0.000024 13 O 8.150761 0.000286 0.000019 0.000003 -0.000069 -0.000005 14 H 0.000286 0.532818 -0.006114 0.000028 -0.000403 -0.000012 15 H 0.000019 -0.006114 0.562050 -0.000472 -0.001953 0.002651 16 H 0.000003 0.000028 -0.000472 0.591252 -0.038731 -0.040303 17 C -0.000069 -0.000403 -0.001953 -0.038731 12.095511 1.428511 18 C -0.000005 -0.000012 0.002651 -0.040303 1.428511 10.803352 19 C 0.000001 0.000005 0.000099 0.001001 -0.469032 0.256507 20 C -0.000000 -0.000003 0.000058 -0.003493 -2.372168 0.450295 21 C -0.000000 0.000009 -0.001239 0.004075 0.759672 -1.832911 22 C 0.000008 -0.000089 -0.001816 0.020595 -4.113291 -1.984967 23 H -0.000000 0.000000 -0.000029 0.000052 -0.107397 0.000953 24 H 0.000000 -0.000000 0.000000 0.000002 0.018157 -0.014605 25 O 0.000000 0.000000 -0.000000 0.000001 -0.078637 0.084659 26 C -0.000000 0.000000 -0.000000 0.000038 -0.014149 -0.052144 27 H 0.000000 0.000000 0.000000 0.000000 -0.000337 -0.000230 28 H 0.000000 -0.000000 0.000000 0.000000 -0.001005 0.003982 29 H -0.000000 0.000000 -0.000000 -0.000000 0.001145 0.019663 30 H 0.000000 0.000000 0.000000 0.000039 0.055278 0.011421 31 H -0.000000 0.000000 0.000004 0.001885 -0.034777 0.387688 32 H -0.000000 0.000028 0.001304 0.010737 -0.185325 -0.049532 33 O 0.000000 0.000053 0.000503 -0.005732 -0.102974 0.175380 34 H 0.000000 0.000000 -0.000160 0.000490 0.092038 -0.052328 35 H 0.000000 0.000003 -0.000038 -0.008395 0.050799 0.048796 36 O 0.000004 0.000012 -0.001255 -0.001250 -0.103683 -0.149492 37 H -0.000002 -0.000003 0.000017 0.000405 -0.004145 0.008974 19 20 21 22 23 24 1 C 0.263442 -0.619559 0.540868 1.241345 -0.007317 0.009680 2 C 0.205833 -0.366886 0.392697 -0.536066 -0.006700 -0.000281 3 C 0.097393 0.037287 0.148397 -0.402370 0.004371 -0.000253 4 C 0.139968 -0.011533 -0.165662 -0.845457 -0.002235 0.000073 5 C 0.010122 -0.002472 -0.000886 0.014429 0.000613 0.000017 6 C 0.001290 0.000631 -0.004934 -0.055313 0.000013 -0.000000 7 C -0.018963 -0.006478 0.019324 0.032854 -0.000056 0.000001 8 C -0.118348 -0.003615 0.074073 0.376954 0.000705 0.000027 9 H 0.000592 -0.000193 0.000261 -0.002185 0.000001 -0.000000 10 H -0.000002 0.000001 -0.000002 0.000018 -0.000000 0.000000 11 N -0.000007 -0.000002 -0.000001 0.000193 -0.000000 0.000000 12 O 0.000000 -0.000000 0.000002 0.000026 -0.000000 0.000000 13 O 0.000001 -0.000000 -0.000000 0.000008 -0.000000 0.000000 14 H 0.000005 -0.000003 0.000009 -0.000089 0.000000 -0.000000 15 H 0.000099 0.000058 -0.001239 -0.001816 -0.000029 0.000000 16 H 0.001001 -0.003493 0.004075 0.020595 0.000052 0.000002 17 C -0.469032 -2.372168 0.759672 -4.113291 -0.107397 0.018157 18 C 0.256507 0.450295 -1.832911 -1.984967 0.000953 -0.014605 19 C 8.987144 -0.799403 -0.072011 -2.704631 -0.009005 0.035822 20 C -0.799403 8.769110 -1.739343 2.183057 0.028029 -0.092920 21 C -0.072011 -1.739343 11.200705 -2.992525 -0.077336 0.472139 22 C -2.704631 2.183057 -2.992525 15.456548 0.510713 -0.085022 23 H -0.009005 0.028029 -0.077336 0.510713 0.556827 -0.005066 24 H 0.035822 -0.092920 0.472139 -0.085022 -0.005066 0.546931 25 O -0.041616 0.623067 -0.645303 0.090356 -0.000564 0.004239 26 C -0.185822 -0.044721 0.134547 0.042839 0.000071 0.000233 27 H -0.006813 0.017150 0.002723 0.000312 -0.000000 -0.000047 28 H 0.031631 -0.036310 -0.005461 -0.001239 -0.000000 0.000065 29 H 0.029508 -0.051235 -0.008465 -0.000223 -0.000001 0.000061 30 H 0.471162 -0.182441 0.007253 -0.022323 0.000108 -0.000254 31 H -0.052044 0.002043 -0.019094 0.056201 -0.000400 0.000100 32 H -0.010390 0.009737 0.041780 0.138728 0.007450 -0.000034 33 O 0.091964 0.003940 0.006667 -0.210809 0.000400 0.000033 34 H -0.025561 0.008318 -0.022708 0.051749 0.000096 0.000007 35 H 0.010287 -0.002533 -0.001804 -0.080449 0.000149 -0.000003 36 O -0.029626 -0.006077 0.036414 0.133473 0.001046 -0.000024 37 H 0.001899 0.000677 -0.000321 -0.003366 0.000021 0.000000 25 26 27 28 29 30 1 C -0.004391 0.004852 -0.000064 -0.000275 0.000122 0.008887 2 C -0.000923 -0.001966 -0.000002 0.000078 -0.000143 0.000699 3 C -0.000108 -0.000583 0.000000 -0.000006 0.000009 -0.000298 4 C -0.000074 0.000168 -0.000000 -0.000001 0.000000 0.000051 5 C -0.000003 0.000019 -0.000000 -0.000000 0.000000 0.000008 6 C -0.000001 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000001 -0.000027 0.000000 0.000000 -0.000000 0.000007 8 C -0.000005 -0.000109 0.000000 0.000001 -0.000001 0.000063 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000001 0.000038 0.000000 0.000000 -0.000000 0.000039 17 C -0.078637 -0.014149 -0.000337 -0.001005 0.001145 0.055278 18 C 0.084659 -0.052144 -0.000230 0.003982 0.019663 0.011421 19 C -0.041616 -0.185822 -0.006813 0.031631 0.029508 0.471162 20 C 0.623067 -0.044721 0.017150 -0.036310 -0.051235 -0.182441 21 C -0.645303 0.134547 0.002723 -0.005461 -0.008465 0.007253 22 C 0.090356 0.042839 0.000312 -0.001239 -0.000223 -0.022323 23 H -0.000564 0.000071 -0.000000 -0.000000 -0.000001 0.000108 24 H 0.004239 0.000233 -0.000047 0.000065 0.000061 -0.000254 25 O 8.439585 0.174355 -0.034100 -0.031247 -0.030224 -0.010013 26 C 0.174355 4.868592 0.397791 0.414215 0.415236 0.001287 27 H -0.034100 0.397791 0.521513 -0.025423 -0.025435 0.000119 28 H -0.031247 0.414215 -0.025423 0.550746 -0.043899 -0.000865 29 H -0.030224 0.415236 -0.025435 -0.043899 0.549150 -0.001262 30 H -0.010013 0.001287 0.000119 -0.000865 -0.001262 0.552924 31 H -0.000526 0.000470 -0.000002 0.000019 0.000055 -0.004884 32 H -0.000012 0.000008 0.000000 0.000000 -0.000000 0.000027 33 O -0.000042 -0.000112 0.000000 0.000004 -0.000002 0.000227 34 H -0.000007 0.000039 -0.000000 -0.000000 0.000000 -0.000002 35 H -0.000004 -0.000010 -0.000000 0.000000 -0.000000 0.000005 36 O 0.000020 0.000032 -0.000000 0.000000 -0.000000 -0.000010 37 H 0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C 0.000798 0.400724 0.196119 0.017984 -0.034763 0.146051 2 C 0.006883 -0.062357 -0.014967 -0.033585 0.134748 -0.011930 3 C -0.009837 0.046063 -0.168690 -0.012602 0.031978 0.103796 4 C -0.001140 -0.075150 0.230711 0.008041 0.023099 -0.143421 5 C -0.000121 0.004761 -0.021052 0.006350 0.000739 0.035156 6 C 0.000006 -0.004649 0.007642 0.000985 0.007294 -0.016098 7 C 0.000498 0.006564 -0.007447 -0.000101 -0.001057 -0.046338 8 C 0.002306 0.050047 -0.121996 0.011668 -0.032294 -0.041961 9 H 0.000024 0.000034 0.000198 -0.000018 0.000384 -0.001849 10 H 0.000000 -0.000001 -0.000008 0.000000 -0.000006 0.000041 11 N -0.000000 -0.000012 0.000036 -0.000001 -0.000015 0.000019 12 O 0.000000 -0.000001 0.000004 -0.000000 -0.000000 0.000009 13 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000004 14 H 0.000000 0.000028 0.000053 0.000000 0.000003 0.000012 15 H 0.000004 0.001304 0.000503 -0.000160 -0.000038 -0.001255 16 H 0.001885 0.010737 -0.005732 0.000490 -0.008395 -0.001250 17 C -0.034777 -0.185325 -0.102974 0.092038 0.050799 -0.103683 18 C 0.387688 -0.049532 0.175380 -0.052328 0.048796 -0.149492 19 C -0.052044 -0.010390 0.091964 -0.025561 0.010287 -0.029626 20 C 0.002043 0.009737 0.003940 0.008318 -0.002533 -0.006077 21 C -0.019094 0.041780 0.006667 -0.022708 -0.001804 0.036414 22 C 0.056201 0.138728 -0.210809 0.051749 -0.080449 0.133473 23 H -0.000400 0.007450 0.000400 0.000096 0.000149 0.001046 24 H 0.000100 -0.000034 0.000033 0.000007 -0.000003 -0.000024 25 O -0.000526 -0.000012 -0.000042 -0.000007 -0.000004 0.000020 26 C 0.000470 0.000008 -0.000112 0.000039 -0.000010 0.000032 27 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000019 0.000000 0.000004 -0.000000 0.000000 0.000000 29 H 0.000055 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 30 H -0.004884 0.000027 0.000227 -0.000002 0.000005 -0.000010 31 H 0.548720 -0.000222 0.000774 -0.000508 0.000043 -0.000218 32 H -0.000222 0.659314 -0.069329 -0.003750 -0.003034 0.004285 33 O 0.000774 -0.069329 8.249004 0.221819 0.004824 -0.006893 34 H -0.000508 -0.003750 0.221819 0.456542 0.000016 0.000137 35 H 0.000043 -0.003034 0.004824 0.000016 0.245595 0.047419 36 O -0.000218 0.004285 -0.006893 0.000137 0.047419 8.675200 37 H -0.000006 0.000129 0.000097 -0.000001 -0.001848 0.231204 37 1 C 0.003273 2 C 0.020179 3 C 0.004149 4 C -0.019698 5 C 0.002735 6 C -0.000087 7 C -0.000086 8 C 0.002188 9 H -0.000099 10 H -0.000000 11 N 0.000005 12 O -0.000003 13 O -0.000002 14 H -0.000003 15 H 0.000017 16 H 0.000405 17 C -0.004145 18 C 0.008974 19 C 0.001899 20 C 0.000677 21 C -0.000321 22 C -0.003366 23 H 0.000021 24 H 0.000000 25 O 0.000000 26 C 0.000001 27 H -0.000000 28 H 0.000000 29 H 0.000000 30 H -0.000000 31 H -0.000006 32 H 0.000129 33 O 0.000097 34 H -0.000001 35 H -0.001848 36 O 0.231204 37 H 0.495684 Mulliken charges: 1 1 C 0.053472 2 C -0.636983 3 C 0.826175 4 C -0.903825 5 C -0.441558 6 C 0.650601 7 C -0.298190 8 C 0.048659 9 H 0.104323 10 H 0.140952 11 N -0.158136 12 O -0.151763 13 O -0.375263 14 H 0.130252 15 H 0.110367 16 H 0.117026 17 C 0.595235 18 C -0.421368 19 C -0.092396 20 C 0.207988 21 C -0.251598 22 C -0.308259 23 H 0.104489 24 H 0.110921 25 O -0.538484 26 C -0.155149 27 H 0.152846 28 H 0.144989 29 H 0.145940 30 H 0.112785 31 H 0.115262 32 H 0.082078 33 O -0.460349 34 H 0.275054 35 H 0.560073 36 O -0.854193 37 H 0.258026 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135550 2 C -0.519957 3 C 0.826175 4 C -0.793457 5 C -0.311306 6 C 0.650601 7 C -0.157238 8 C 0.152982 11 N -0.158136 12 O -0.151763 13 O -0.375263 17 C 0.595235 18 C -0.306106 19 C 0.020389 20 C 0.207988 21 C -0.140677 22 C -0.203770 25 O -0.538484 26 C 0.288627 33 O -0.185295 36 O -0.036094 APT charges: 1 1 C -0.022383 2 C -0.902036 3 C -0.679252 4 C -1.011269 5 C -0.819925 6 C 2.240355 7 C -0.708617 8 C -1.035308 9 H 0.286512 10 H 0.851405 11 N -1.184599 12 O 0.625265 13 O 0.200084 14 H 0.715884 15 H 0.207078 16 H 0.280516 17 C -0.900876 18 C -0.762660 19 C -0.569253 20 C 0.583152 21 C -0.008613 22 C -0.375928 23 H 0.236472 24 H 0.813580 25 O -0.386640 26 C -1.326111 27 H 1.402705 28 H 0.246100 29 H -0.014535 30 H 0.772817 31 H 0.175432 32 H 0.279921 33 O -0.909984 34 H 0.761683 35 H 0.346565 36 O -0.972481 37 H 0.564946 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.257538 2 C -0.621520 3 C -0.679252 4 C -0.804191 5 C -0.104041 6 C 2.240355 7 C 0.142788 8 C -0.748797 11 N -1.184599 12 O 0.625265 13 O 0.200084 17 C -0.900876 18 C -0.587228 19 C 0.203564 20 C 0.583152 21 C 0.804967 22 C -0.139456 25 O -0.386640 26 C 0.308159 33 O -0.148301 36 O -0.060970 Electronic spatial extent (au): = 11028.9056 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9755 Y= 4.2836 Z= -3.9282 Tot= 16.0638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.9152 YY= -127.9711 ZZ= -139.3309 XY= 11.9801 XZ= 21.8385 YZ= 12.8849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1761 YY= 43.7680 ZZ= 32.4082 XY= 11.9801 XZ= 21.8385 YZ= 12.8849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -933.6377 YYY= 28.8888 ZZZ= -15.9959 XYY= -24.0587 XXY= 11.1449 XXZ= -56.5830 XZZ= -2.8067 YZZ= 15.0022 YYZ= -14.8513 XYZ= -30.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18643.0136 YYYY= -816.1962 ZZZZ= -824.8310 XXXY= 926.3622 XXXZ= 696.1577 YYYX= 26.8152 YYYZ= 11.8767 ZZZX= 57.7718 ZZZY= 39.0905 XXYY= -2432.4200 XXZZ= -2291.4652 YYZZ= -276.4706 XXYZ= 30.4865 YYXZ= 36.8632 ZZXY= -26.9762 N-N= 1.530975987088D+03 E-N=-5.445905259235D+03 KE= 1.007383267579D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 1003.927 61.852 338.729 -63.777 48.989 303.914 D2PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003343722 0.004788269 -0.010929706 2 6 0.030466303 -0.017556441 0.008761217 3 6 -0.025575808 -0.001860152 -0.007502732 4 6 0.022544106 0.006902580 0.001181943 5 6 -0.000746989 0.006463463 -0.015107837 6 6 0.031433632 -0.009684784 0.044759467 7 6 -0.014770295 -0.006282586 0.002982737 8 6 0.006963382 -0.002663318 0.014507994 9 1 0.001064674 0.000364376 -0.000121195 10 1 0.000040634 0.000963422 -0.002426769 11 7 -0.002864228 -0.016436276 0.034193258 12 8 -0.040774246 -0.020198586 0.016820911 13 8 -0.000938243 0.043875218 -0.100147573 14 1 0.001140481 -0.000129638 0.001101676 15 1 0.000922077 -0.000177020 0.001386547 16 1 -0.001114027 0.003914730 0.002621055 17 6 -0.001966468 -0.001031584 -0.003634803 18 6 0.006872920 0.003917574 0.001879322 19 6 -0.004591109 0.006553274 -0.004459541 20 6 -0.056100474 -0.010657758 -0.014226093 21 6 -0.012685138 -0.002986406 -0.003088150 22 6 0.003318847 -0.005234243 0.003110063 23 1 0.000207347 0.000522509 -0.000076230 24 1 -0.000714694 0.001526237 -0.000886347 25 8 0.026082132 -0.010369192 0.012885678 26 6 0.030920436 0.012676606 0.005477208 27 1 0.006079420 0.007942901 -0.001127135 28 1 -0.000350502 -0.000589814 -0.000880892 29 1 -0.000844725 0.000092607 0.000646885 30 1 0.001364913 -0.001436940 0.000956414 31 1 0.000120666 -0.000575932 0.000373370 32 1 -0.000373450 0.000059060 0.000655686 33 8 0.001617164 0.001642154 0.006805314 34 1 -0.001443431 0.001262341 0.001219893 35 1 -0.007542819 0.019324018 0.010317035 36 8 0.004326115 -0.013534357 -0.007870785 37 1 0.001255117 -0.001386313 -0.000157885 ------------------------------------------------------------------- Cartesian Forces: Max 0.100147573 RMS 0.016261823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109251566 RMS 0.012429104 Search for a saddle point. Step number 1 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04340 0.00010 0.00110 0.00129 0.00258 Eigenvalues --- 0.00354 0.00514 0.00804 0.00871 0.01239 Eigenvalues --- 0.01406 0.01609 0.01660 0.01689 0.01720 Eigenvalues --- 0.01788 0.01882 0.01928 0.02003 0.02054 Eigenvalues --- 0.02143 0.02184 0.02311 0.02526 0.02538 Eigenvalues --- 0.02602 0.02681 0.02711 0.02753 0.02907 Eigenvalues --- 0.03923 0.04664 0.04961 0.05445 0.06135 Eigenvalues --- 0.07091 0.07388 0.08413 0.08418 0.08499 Eigenvalues --- 0.08945 0.09789 0.09911 0.10706 0.10762 Eigenvalues --- 0.11095 0.11196 0.11590 0.11816 0.11890 Eigenvalues --- 0.12590 0.12604 0.14236 0.14988 0.15419 Eigenvalues --- 0.15534 0.16743 0.16902 0.17219 0.17763 Eigenvalues --- 0.17845 0.19109 0.19253 0.19336 0.19711 Eigenvalues --- 0.20016 0.20069 0.20995 0.21142 0.24116 Eigenvalues --- 0.24762 0.25953 0.27704 0.28280 0.28423 Eigenvalues --- 0.29997 0.31407 0.31675 0.32168 0.32917 Eigenvalues --- 0.33471 0.33838 0.34192 0.34774 0.35081 Eigenvalues --- 0.35560 0.35781 0.35994 0.36032 0.36199 Eigenvalues --- 0.36355 0.37164 0.39459 0.40583 0.40762 Eigenvalues --- 0.41687 0.42947 0.43509 0.44616 0.45637 Eigenvalues --- 0.46693 0.48817 0.50620 0.51182 0.52566 Eigenvectors required to have negative eigenvalues: R37 R7 R20 R15 R5 1 0.65710 -0.65136 -0.20789 0.14852 0.11962 D19 D4 D20 D7 D2 1 0.06429 -0.06370 0.06359 -0.06294 0.06235 RFO step: Lambda0=5.537838577D-04 Lambda=-1.16392203D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03548190 RMS(Int)= 0.00500932 Iteration 2 RMS(Cart)= 0.00481763 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82774 0.00530 0.00000 0.00580 0.00580 2.83354 R2 2.86560 0.00326 0.00000 0.00225 0.00225 2.86784 R3 2.07027 -0.00038 0.00000 -0.00018 -0.00018 2.07009 R4 2.77866 -0.00529 0.00000 -0.00394 -0.00394 2.77472 R5 2.78905 -0.02298 0.00000 -0.01859 -0.01859 2.77046 R6 2.06845 -0.00125 0.00000 -0.00056 -0.00056 2.06789 R7 2.75036 0.00529 0.00000 -0.00590 -0.00590 2.74446 R8 2.65441 0.01338 0.00000 0.00907 0.00907 2.66348 R9 2.66943 0.00907 0.00000 0.00638 0.00638 2.67582 R10 2.63999 -0.01909 0.00000 -0.01222 -0.01222 2.62777 R11 2.04887 -0.00135 0.00000 -0.00109 -0.00109 2.04778 R12 2.63090 0.00334 0.00000 0.00323 0.00323 2.63413 R13 2.04454 0.00039 0.00000 -0.00017 -0.00017 2.04436 R14 2.64006 0.00591 0.00000 0.00429 0.00429 2.64435 R15 2.87238 -0.06473 0.00000 -0.06443 -0.06443 2.80795 R16 2.61890 -0.01366 0.00000 -0.00716 -0.00716 2.61174 R17 2.04945 -0.00261 0.00000 -0.00252 -0.00252 2.04693 R18 2.05179 -0.00106 0.00000 -0.00074 -0.00074 2.05104 R19 2.37728 -0.04851 0.00000 -0.00464 -0.00464 2.37263 R20 2.79679 -0.10925 0.00000 -0.26707 -0.26707 2.52973 R21 2.64839 -0.00383 0.00000 -0.00380 -0.00381 2.64459 R22 2.64299 -0.00260 0.00000 -0.00140 -0.00141 2.64159 R23 2.61449 0.00677 0.00000 0.00521 0.00521 2.61970 R24 2.04501 0.00069 0.00000 0.00068 0.00068 2.04570 R25 2.63404 -0.00311 0.00000 0.00117 0.00117 2.63521 R26 2.04128 0.00026 0.00000 0.00011 0.00011 2.04139 R27 2.62981 -0.00785 0.00000 0.00034 0.00034 2.63015 R28 2.83459 -0.06248 0.00000 -0.08903 -0.08903 2.74556 R29 2.61874 0.00525 0.00000 0.00205 0.00205 2.62080 R30 2.04137 0.00190 0.00000 0.00161 0.00161 2.04299 R31 2.04742 0.00054 0.00000 0.00072 0.00072 2.04814 R32 2.83459 -0.03823 0.00000 -0.04462 -0.04462 2.78997 R33 2.05980 -0.00267 0.00000 -0.00202 -0.00202 2.05778 R34 2.05980 0.00077 0.00000 0.00142 0.00142 2.06123 R35 2.05980 0.00072 0.00000 0.00137 0.00137 2.06117 R36 1.82781 -0.00119 0.00000 -0.00051 -0.00051 1.82729 R37 2.27997 -0.01764 0.00000 -0.00533 -0.00533 2.27464 R38 1.82295 0.00021 0.00000 0.00007 0.00007 1.82302 A1 1.94137 0.00555 0.00000 0.00766 0.00767 1.94903 A2 1.92377 0.00047 0.00000 -0.00025 -0.00026 1.92351 A3 1.94496 -0.00839 0.00000 -0.01031 -0.01032 1.93464 A4 1.87780 -0.00239 0.00000 -0.00245 -0.00245 1.87535 A5 1.90625 0.00275 0.00000 0.00310 0.00312 1.90937 A6 1.86699 0.00209 0.00000 0.00231 0.00230 1.86929 A7 2.05569 0.00250 0.00000 0.00268 0.00267 2.05837 A8 1.93010 0.00190 0.00000 0.00077 0.00077 1.93088 A9 1.90484 -0.00199 0.00000 -0.00171 -0.00171 1.90313 A10 1.94035 -0.00134 0.00000 -0.00126 -0.00126 1.93909 A11 1.81272 -0.00068 0.00000 -0.00024 -0.00024 1.81248 A12 1.79810 -0.00114 0.00000 -0.00084 -0.00084 1.79726 A13 2.16803 -0.00380 0.00000 -0.00201 -0.00201 2.16602 A14 2.09744 -0.00193 0.00000 -0.00091 -0.00091 2.09653 A15 2.01495 0.00572 0.00000 0.00288 0.00288 2.01783 A16 2.14118 -0.00262 0.00000 -0.00280 -0.00280 2.13837 A17 2.09101 0.00232 0.00000 0.00036 0.00036 2.09137 A18 2.05099 0.00030 0.00000 0.00245 0.00245 2.05344 A19 2.09722 -0.00577 0.00000 -0.00096 -0.00096 2.09626 A20 2.07467 0.00446 0.00000 0.00592 0.00592 2.08059 A21 2.11128 0.00131 0.00000 -0.00496 -0.00496 2.10632 A22 2.07091 0.01302 0.00000 0.00646 0.00646 2.07737 A23 2.18105 -0.02303 0.00000 -0.03005 -0.03005 2.15099 A24 2.03121 0.01001 0.00000 0.02359 0.02359 2.05480 A25 2.10278 -0.00669 0.00000 -0.00479 -0.00479 2.09799 A26 2.07656 0.00320 0.00000 0.00406 0.00406 2.08062 A27 2.10383 0.00349 0.00000 0.00073 0.00073 2.10455 A28 2.13931 -0.00366 0.00000 -0.00079 -0.00079 2.13852 A29 2.07367 0.00224 0.00000 -0.00039 -0.00039 2.07328 A30 2.07021 0.00142 0.00000 0.00118 0.00118 2.07138 A31 2.09440 0.00506 0.00000 -0.00831 -0.00831 2.08609 A32 2.09440 -0.00856 0.00000 -0.00670 -0.00670 2.08770 A33 2.09440 0.00350 0.00000 0.01501 0.01501 2.10940 A34 2.10374 0.00213 0.00000 0.00331 0.00332 2.10706 A35 2.10940 0.00036 0.00000 0.00044 0.00044 2.10985 A36 2.06992 -0.00248 0.00000 -0.00375 -0.00375 2.06617 A37 2.11336 0.00050 0.00000 0.00243 0.00242 2.11578 A38 2.08548 -0.00020 0.00000 -0.00043 -0.00043 2.08505 A39 2.08432 -0.00030 0.00000 -0.00200 -0.00200 2.08233 A40 2.07441 -0.00012 0.00000 0.00296 0.00296 2.07738 A41 2.11528 -0.00217 0.00000 -0.00631 -0.00631 2.10897 A42 2.09348 0.00229 0.00000 0.00335 0.00335 2.09683 A43 2.12045 0.00032 0.00000 -0.00804 -0.00803 2.11242 A44 2.09440 0.01353 0.00000 0.02228 0.02227 2.11667 A45 2.06834 -0.01386 0.00000 -0.01424 -0.01424 2.05409 A46 2.07197 -0.00006 0.00000 0.00490 0.00490 2.07687 A47 2.09546 -0.00015 0.00000 -0.00354 -0.00354 2.09192 A48 2.11575 0.00021 0.00000 -0.00136 -0.00136 2.11439 A49 2.11609 0.00185 0.00000 0.00151 0.00151 2.11760 A50 2.08656 -0.00075 0.00000 -0.00065 -0.00065 2.08591 A51 2.08054 -0.00110 0.00000 -0.00086 -0.00086 2.07968 A52 2.09440 -0.02253 0.00000 -0.01242 -0.01242 2.08197 A53 1.91063 -0.01618 0.00000 -0.01785 -0.01784 1.89279 A54 1.91063 0.00349 0.00000 0.00727 0.00726 1.91789 A55 1.91063 0.00340 0.00000 0.00717 0.00715 1.91778 A56 1.91063 0.00379 0.00000 0.00142 0.00142 1.91205 A57 1.91063 0.00382 0.00000 0.00148 0.00149 1.91212 A58 1.91063 0.00168 0.00000 0.00051 0.00046 1.91110 A59 1.89055 -0.00332 0.00000 -0.00260 -0.00260 1.88795 A60 1.83276 -0.00340 0.00000 -0.00376 -0.00376 1.82900 A61 3.11025 0.00269 0.00000 0.00490 0.00490 3.11516 A62 3.16887 0.00041 0.00000 0.00102 0.00102 3.16989 D1 -3.04211 0.00099 0.00000 -0.00034 -0.00035 -3.04245 D2 0.98356 -0.00123 0.00000 -0.00173 -0.00174 0.98182 D3 -0.98262 0.00022 0.00000 -0.00019 -0.00020 -0.98282 D4 -0.96078 0.00187 0.00000 0.00134 0.00134 -0.95944 D5 3.06489 -0.00035 0.00000 -0.00005 -0.00005 3.06484 D6 1.09871 0.00110 0.00000 0.00149 0.00148 1.10019 D7 1.10934 -0.00054 0.00000 -0.00247 -0.00246 1.10689 D8 -1.14817 -0.00277 0.00000 -0.00386 -0.00385 -1.15202 D9 -3.11435 -0.00131 0.00000 -0.00232 -0.00231 -3.11667 D10 -1.24860 0.00287 0.00000 0.00420 0.00419 -1.24441 D11 1.90975 0.00258 0.00000 0.00365 0.00365 1.91339 D12 2.92601 0.00049 0.00000 0.00147 0.00147 2.92748 D13 -0.19882 0.00020 0.00000 0.00093 0.00093 -0.19789 D14 0.90541 -0.00211 0.00000 -0.00155 -0.00154 0.90387 D15 -2.21943 -0.00240 0.00000 -0.00209 -0.00208 -2.22151 D16 -3.03257 0.00172 0.00000 0.00181 0.00181 -3.03076 D17 1.09874 -0.00158 0.00000 -0.00311 -0.00311 1.09563 D18 -0.92877 -0.00130 0.00000 -0.00307 -0.00307 -0.93184 D19 0.54313 -0.00202 0.00000 -0.00114 -0.00114 0.54199 D20 -2.68216 -0.00198 0.00000 -0.00158 -0.00158 -2.68374 D21 2.79585 0.00174 0.00000 0.00122 0.00122 2.79708 D22 -0.42944 0.00179 0.00000 0.00079 0.00078 -0.42866 D23 -1.56484 -0.00045 0.00000 -0.00037 -0.00037 -1.56521 D24 1.49305 -0.00041 0.00000 -0.00081 -0.00081 1.49225 D25 -2.26414 -0.00055 0.00000 -0.00141 -0.00141 -2.26556 D26 -0.05397 0.00107 0.00000 0.00106 0.00106 -0.05291 D27 1.96400 -0.00073 0.00000 -0.00020 -0.00020 1.96380 D28 3.05659 0.00001 0.00000 -0.00042 -0.00042 3.05617 D29 -0.08866 -0.00003 0.00000 -0.00040 -0.00040 -0.08906 D30 -0.00487 0.00028 0.00000 0.00015 0.00015 -0.00472 D31 3.13306 0.00024 0.00000 0.00017 0.00017 3.13323 D32 -3.05711 -0.00001 0.00000 0.00026 0.00026 -3.05685 D33 0.08228 0.00024 0.00000 0.00061 0.00061 0.08289 D34 0.00785 -0.00038 0.00000 -0.00035 -0.00035 0.00750 D35 -3.13594 -0.00013 0.00000 -0.00000 -0.00000 -3.13595 D36 -0.00106 -0.00002 0.00000 0.00016 0.00016 -0.00090 D37 3.13754 -0.00006 0.00000 0.00003 0.00003 3.13757 D38 -3.13906 0.00002 0.00000 0.00014 0.00014 -3.13892 D39 -0.00047 -0.00002 0.00000 0.00001 0.00001 -0.00046 D40 0.00432 -0.00012 0.00000 -0.00025 -0.00025 0.00408 D41 3.13872 -0.00002 0.00000 -0.00014 -0.00014 3.13858 D42 -3.13420 -0.00008 0.00000 -0.00013 -0.00013 -3.13434 D43 0.00020 0.00001 0.00000 -0.00003 -0.00003 0.00016 D44 -0.00144 0.00003 0.00000 0.00005 0.00005 -0.00139 D45 3.13294 0.00001 0.00000 0.00008 0.00008 3.13302 D46 -3.13645 0.00008 0.00000 0.00017 0.00017 -3.13628 D47 -0.00208 0.00006 0.00000 0.00020 0.00020 -0.00188 D48 -0.00000 0.00010 0.00000 -0.00017 -0.00017 -0.00017 D49 -3.14159 -0.00025 0.00000 -0.00028 -0.00028 3.14132 D50 3.13455 0.00021 0.00000 -0.00012 -0.00013 3.13442 D51 -0.00705 -0.00014 0.00000 -0.00023 -0.00023 -0.00728 D52 -0.00492 0.00026 0.00000 0.00028 0.00028 -0.00464 D53 3.13888 0.00001 0.00000 -0.00007 -0.00007 3.13881 D54 -3.13918 0.00028 0.00000 0.00024 0.00024 -3.13894 D55 0.00461 0.00003 0.00000 -0.00011 -0.00011 0.00450 D56 3.13824 -0.00008 0.00000 0.00004 0.00004 3.13828 D57 -0.01043 -0.00015 0.00000 -0.00010 -0.00010 -0.01053 D58 -0.01974 0.00022 0.00000 0.00061 0.00061 -0.01913 D59 3.11478 0.00015 0.00000 0.00047 0.00047 3.11524 D60 -3.13983 0.00021 0.00000 0.00028 0.00028 -3.13955 D61 0.00077 0.00016 0.00000 0.00020 0.00020 0.00096 D62 0.01820 -0.00011 0.00000 -0.00032 -0.00032 0.01788 D63 -3.12439 -0.00016 0.00000 -0.00040 -0.00040 -3.12479 D64 0.00946 -0.00016 0.00000 -0.00049 -0.00049 0.00898 D65 -3.13615 -0.00015 0.00000 -0.00044 -0.00044 -3.13659 D66 -3.12506 -0.00009 0.00000 -0.00035 -0.00035 -3.12541 D67 0.01251 -0.00008 0.00000 -0.00030 -0.00030 0.01221 D68 0.00280 0.00005 0.00000 0.00012 0.00012 0.00292 D69 -3.13879 -0.00014 0.00000 -0.00044 -0.00044 -3.13924 D70 -3.13482 0.00005 0.00000 0.00009 0.00009 -3.13473 D71 0.00678 -0.00014 0.00000 -0.00047 -0.00047 0.00630 D72 -0.00431 0.00004 0.00000 0.00017 0.00017 -0.00415 D73 3.13204 -0.00002 0.00000 -0.00005 -0.00005 3.13200 D74 3.13728 0.00023 0.00000 0.00072 0.00071 3.13799 D75 -0.00955 0.00016 0.00000 0.00050 0.00049 -0.00905 D76 -0.00000 0.00007 0.00000 0.00011 0.00011 0.00011 D77 3.14159 -0.00012 0.00000 -0.00044 -0.00044 3.14116 D78 -0.00643 -0.00003 0.00000 -0.00007 -0.00007 -0.00650 D79 3.13616 0.00002 0.00000 0.00001 0.00001 3.13617 D80 3.14046 0.00004 0.00000 0.00015 0.00015 3.14061 D81 -0.00014 0.00009 0.00000 0.00023 0.00023 0.00009 D82 3.14159 -0.00001 0.00000 -0.00005 -0.00005 3.14155 D83 -1.04720 -0.00313 0.00000 -0.00479 -0.00483 -1.05202 D84 1.04720 0.00314 0.00000 0.00468 0.00472 1.05192 Item Value Threshold Converged? Maximum Force 0.109252 0.000450 NO RMS Force 0.012429 0.000300 NO Maximum Displacement 0.319024 0.001800 NO RMS Displacement 0.038556 0.001200 NO Predicted change in Energy=-4.120202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006233 -0.007296 0.016760 2 6 0 -0.001038 -0.010422 1.516191 3 6 0 1.296559 -0.009007 2.198527 4 6 0 2.460024 0.596644 1.682681 5 6 0 3.648654 0.664850 2.401121 6 6 0 3.722685 0.123285 3.683400 7 6 0 2.588836 -0.489896 4.227935 8 6 0 1.415379 -0.552846 3.500495 9 1 0 0.551752 -1.036446 3.945802 10 1 0 2.645322 -0.918834 5.220970 11 7 0 4.956676 0.153956 4.510584 12 8 0 5.995857 0.688863 4.051927 13 8 0 4.946406 -0.388475 5.734395 14 1 0 4.510813 1.139086 1.951521 15 1 0 2.447663 1.028104 0.688717 16 1 0 -0.648348 -0.803714 1.902351 17 6 0 -1.411871 0.130377 -0.538512 18 6 0 -2.324964 -0.925864 -0.443153 19 6 0 -3.612679 -0.810004 -0.943302 20 6 0 -3.994051 0.380673 -1.560921 21 6 0 -3.103260 1.443119 -1.682795 22 6 0 -1.820293 1.306469 -1.174149 23 1 0 -1.122889 2.130309 -1.272142 24 1 0 -3.416266 2.354406 -2.173065 25 8 0 -5.331929 0.556138 -2.099598 26 6 0 -6.305279 -0.548531 -1.989986 27 1 0 -7.241113 -0.229801 -2.446495 28 1 0 -5.926848 -1.429470 -2.510063 29 1 0 -6.475022 -0.790519 -0.940079 30 1 0 -4.313848 -1.627768 -0.862188 31 1 0 -2.019273 -1.853492 0.023694 32 1 0 0.580663 0.836587 -0.361935 33 8 0 0.608624 -1.232018 -0.510461 34 1 0 0.676692 -1.145820 -1.471164 35 1 0 -0.646728 1.199222 1.994767 36 8 0 -1.177674 2.186396 2.433452 37 1 0 -0.549848 2.539185 3.075343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499444 0.000000 3 C 2.541137 1.466063 0.000000 4 C 3.036850 2.540290 1.409454 0.000000 5 C 4.415332 3.815671 2.455093 1.390558 0.000000 6 C 5.231264 4.310543 2.847532 2.412728 1.393919 7 C 4.970039 3.780330 2.453515 2.770465 2.407052 8 C 3.801975 2.497583 1.415981 2.391037 2.771087 9 H 4.099740 2.694682 2.159477 3.380858 3.856326 10 H 5.911468 4.642609 3.432508 3.853634 3.386189 11 N 6.697083 5.794164 4.332277 3.798194 2.534120 12 O 7.265831 6.548412 5.099561 4.257223 2.869686 13 O 7.573987 6.512555 5.095856 4.854785 3.728855 14 H 5.045909 4.676289 3.422069 2.138283 1.081831 15 H 2.746850 2.785567 2.163369 1.083640 2.122890 16 H 2.145239 1.094278 2.121779 3.416319 4.568335 17 C 1.517597 2.496414 3.853103 4.488060 5.876736 18 C 2.536100 3.174539 4.575426 5.452826 6.804732 19 C 3.817396 4.442116 5.883307 6.764035 8.129411 20 C 4.306076 5.056257 6.501988 7.226527 8.613332 21 C 3.818870 4.687225 6.044149 6.556911 7.929213 22 C 2.536741 3.504543 4.777047 5.194848 6.565335 23 H 2.734510 3.689997 4.740880 4.890846 6.197424 24 H 4.690554 5.555790 6.848887 7.244811 8.584339 25 O 5.758427 6.466323 7.920235 8.661514 10.045854 26 C 6.633095 7.233692 8.696130 9.572380 10.946913 27 H 7.645955 8.256495 9.721976 10.575688 11.953528 28 H 6.592503 7.303399 8.738772 9.592907 10.963400 29 H 6.585910 6.968091 8.417783 9.414783 10.759672 30 H 4.685512 5.183901 6.592801 7.570317 8.905432 31 H 2.731450 3.114118 4.373416 5.368380 6.642259 32 H 1.095443 2.140831 2.789893 2.787477 4.132378 33 O 1.468317 2.443625 3.050840 3.403169 4.617056 34 H 1.994126 3.266915 3.891427 4.020347 5.206311 35 H 2.403838 1.452305 2.297325 3.180002 4.347527 36 O 3.467703 2.655532 3.316145 4.040275 5.060593 37 H 4.016841 3.038526 3.266696 3.843475 4.647056 6 7 8 9 10 6 C 0.000000 7 C 1.399329 0.000000 8 C 2.411279 1.382076 0.000000 9 H 3.386539 2.127916 1.085366 0.000000 10 H 2.147288 1.083188 2.146332 2.454164 0.000000 11 N 1.485903 2.470041 3.749751 4.597759 2.645351 12 O 2.371287 3.609466 4.777730 5.711938 3.895823 13 O 2.442534 2.799615 4.181564 4.788728 2.416583 14 H 2.156943 3.395532 3.852748 4.938042 4.290034 15 H 3.378240 3.853611 3.386903 4.297144 4.936695 16 H 4.810134 3.998273 2.622207 2.381196 4.677045 17 C 6.647425 6.253753 4.977320 5.032531 7.122731 18 C 7.396162 6.793715 5.448088 5.248871 7.535654 19 C 8.722669 8.081024 6.715268 6.426282 8.784798 20 C 9.333658 8.809265 7.466681 7.279873 9.579355 21 C 8.782456 8.430495 7.160201 7.154611 9.289080 22 C 7.464604 7.200684 5.981548 6.109807 8.111180 23 H 7.215617 7.133949 6.034914 6.329274 8.102913 24 H 9.499511 9.226273 7.999137 8.042610 10.105875 25 O 10.752510 10.191682 8.838385 8.584922 10.927159 26 C 11.541175 10.852247 9.473857 9.082429 11.499925 27 H 12.566032 11.884594 10.507421 10.111424 12.530219 28 H 11.570804 10.899554 9.529091 9.154502 11.554727 29 H 11.234092 10.438020 9.057241 8.562001 11.007074 30 H 9.397575 8.651656 7.280968 6.865893 9.270245 31 H 7.090217 6.385116 5.057337 4.760322 7.045830 32 H 5.171638 5.182589 4.188752 4.697413 6.205897 33 O 5.396544 5.188871 4.147276 4.460915 6.090609 34 H 6.120312 6.047004 5.061093 5.419510 6.979375 35 H 4.806339 4.278906 3.096651 3.200173 5.072686 36 O 5.461897 4.956744 3.919943 3.957882 5.659330 37 H 4.945791 4.511667 3.688295 3.841401 5.174043 11 12 13 14 15 11 N 0.000000 12 O 1.255544 0.000000 13 O 1.338674 2.256701 0.000000 14 H 2.778143 2.611467 4.102842 0.000000 15 H 4.654669 4.900607 5.805969 2.421483 0.000000 16 H 6.255902 7.141004 6.793987 5.513061 3.796545 17 C 8.127258 8.732611 8.946858 6.503534 4.148254 18 C 8.872869 9.594225 9.556344 7.531689 5.279876 19 C 10.203329 10.932652 10.864035 8.841385 6.539868 20 C 10.818044 11.462867 11.564817 9.232830 6.853884 21 C 10.246094 10.781924 11.098044 8.442441 6.050542 22 C 8.920301 9.422606 9.817791 7.062630 4.665105 23 H 8.620151 9.005556 9.605841 6.566059 4.220032 24 H 10.937060 11.406692 11.831551 9.018193 6.658418 25 O 12.235671 12.890990 12.957929 10.659783 8.277652 26 C 13.022386 13.760589 13.648887 11.634921 9.288446 27 H 14.047572 14.774668 14.679502 12.622368 10.260812 28 H 13.047904 13.773088 13.685116 11.638212 9.295391 29 H 12.699822 13.514123 13.234775 11.522730 9.250658 30 H 10.862036 11.653554 11.436916 9.666803 7.428122 31 H 8.533809 9.323763 9.125737 7.437343 5.357179 32 H 6.584597 6.987728 7.597745 4.570522 2.150870 33 O 6.785084 7.316246 7.650238 5.187540 3.150912 34 H 7.469202 7.884422 8.409762 5.624593 3.539402 35 H 6.230574 6.972540 6.912941 5.158074 3.363080 36 O 6.787897 7.504773 7.418258 5.804137 4.186743 37 H 6.170173 6.871948 6.771304 5.369688 4.118789 16 17 18 19 20 16 H 0.000000 17 C 2.722739 0.000000 18 C 2.885715 1.399456 0.000000 19 C 4.109141 2.427288 1.386284 0.000000 20 C 4.958907 2.788480 2.396309 1.394493 0.000000 21 C 4.891638 2.427647 2.784698 2.425474 1.391816 22 C 3.910394 1.397868 2.402574 2.783055 2.394142 23 H 4.348688 2.149757 3.387094 3.866863 3.374639 24 H 5.851847 3.411109 3.865710 3.400645 2.145735 25 O 6.308782 4.240886 3.739249 2.481771 1.452887 26 C 6.871410 5.149090 4.286955 2.900692 2.527705 27 H 7.918737 6.144118 5.354102 3.970108 3.420575 28 H 6.908221 5.167702 4.183217 2.862491 2.813040 29 H 6.483032 5.161860 4.181894 2.862411 2.812891 30 H 4.664507 3.408417 2.150330 1.080257 2.150427 31 H 2.551631 2.149592 1.082537 2.136092 3.376721 32 H 3.054186 2.121345 3.399338 4.542396 4.751150 33 O 2.754104 2.437070 2.950288 4.264370 4.988874 34 H 3.640518 2.619277 3.180429 4.334757 4.914680 35 H 2.005068 2.854011 3.643614 4.633153 4.951516 36 O 3.082696 3.621414 4.390592 5.129340 5.210339 37 H 3.544091 4.427798 5.247610 6.061972 6.165765 21 22 23 24 25 21 C 0.000000 22 C 1.386867 0.000000 23 H 2.136056 1.083830 0.000000 24 H 1.081102 2.154794 2.474158 0.000000 25 O 2.434631 3.708240 4.569323 2.628485 0.000000 26 C 3.783380 4.921556 5.877810 4.099629 1.476387 27 H 4.528104 5.776182 6.661973 4.624105 2.093566 28 H 4.112030 5.112125 6.105939 4.553494 2.113066 29 H 4.112122 5.110641 6.106294 4.557060 2.112967 30 H 3.401362 3.863273 4.947062 4.287396 2.708712 31 H 3.867141 3.385229 4.284083 4.948105 4.613933 32 H 3.960283 2.577803 2.324711 4.643210 6.169025 33 O 4.723221 3.575477 3.857920 5.641492 6.404142 34 H 4.586440 3.512388 3.743144 5.431073 6.276554 35 H 4.429277 3.380944 3.430211 5.135719 6.255277 36 O 4.604762 3.768556 3.706424 5.124405 6.361142 37 H 5.510096 4.603455 4.404110 5.982999 7.319890 26 27 28 29 30 26 C 0.000000 27 H 1.088932 0.000000 28 H 1.090754 1.780601 0.000000 29 H 1.090722 1.780615 1.781460 0.000000 30 H 2.530313 3.610156 2.314429 2.318993 0.000000 31 H 4.911994 6.000485 4.676415 4.681075 2.469982 32 H 7.210083 8.164726 7.217836 7.263911 5.502684 33 O 7.103395 8.146843 6.837382 7.110382 4.950865 34 H 7.026654 8.030069 6.690778 7.180202 5.050605 35 H 7.138074 8.077922 7.421804 6.822126 5.440756 36 O 7.303353 8.149674 7.750321 6.950153 5.936723 37 H 8.265382 9.106647 8.709713 7.894190 6.858231 31 32 33 34 35 31 H 0.000000 32 H 3.760971 0.000000 33 O 2.752707 2.074119 0.000000 34 H 3.162851 2.273664 0.966961 0.000000 35 H 3.884337 2.681798 3.709853 4.389002 0.000000 36 O 4.778695 3.567622 4.852118 5.457872 1.203686 37 H 5.546835 3.998972 5.331231 5.979497 1.724103 36 37 36 O 0.000000 37 H 0.964702 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.701853 0.920182 -0.217983 2 6 0 0.134156 -0.322972 -0.154824 3 6 0 1.592319 -0.171225 -0.163378 4 6 0 2.275007 0.934458 0.382483 5 6 0 3.662610 0.999470 0.445597 6 6 0 4.434799 -0.054237 -0.040650 7 6 0 3.792658 -1.167762 -0.593676 8 6 0 2.412695 -1.216610 -0.652412 9 1 0 1.940514 -2.091033 -1.088816 10 1 0 4.389949 -1.984768 -0.979735 11 7 0 5.920416 -0.056486 -0.011602 12 8 0 6.531327 0.929026 0.470004 13 8 0 6.590030 -1.108345 -0.498693 14 1 0 4.131176 1.876142 0.872506 15 1 0 1.713919 1.776809 0.769652 16 1 0 -0.191214 -1.045194 -0.909790 17 6 0 -2.179269 0.610542 -0.061567 18 6 0 -2.887403 -0.031461 -1.083748 19 6 0 -4.236150 -0.322774 -0.950323 20 6 0 -4.894620 0.043555 0.223061 21 6 0 -4.219742 0.695574 1.250954 22 6 0 -2.870258 0.976073 1.097293 23 1 0 -2.343333 1.488252 1.893980 24 1 0 -4.751027 0.978849 2.148881 25 8 0 -6.306405 -0.240305 0.415850 26 6 0 -7.056830 -0.930139 -0.652190 27 1 0 -8.088337 -1.051872 -0.325161 28 1 0 -7.031479 -0.336054 -1.566610 29 1 0 -6.616006 -1.909580 -0.842043 30 1 0 -4.775563 -0.822686 -1.741573 31 1 0 -2.375217 -0.300208 -1.998803 32 1 0 -0.422551 1.605477 0.589703 33 8 0 -0.484156 1.632553 -1.483325 34 1 0 -0.960288 2.473147 -1.441931 35 1 0 -0.136196 -1.012817 1.094262 36 8 0 -0.333467 -1.617995 2.115880 37 1 0 0.545390 -1.784572 2.477144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0374147 0.0953017 0.0946648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1541.0255266068 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.25D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.39D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999523 -0.030885 -0.000007 0.000083 Ang= -3.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1881 1131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2090 1836. Error on total polarization charges = 0.02340 SCF Done: E(RB3LYP) = -1012.40559981 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0046 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003437049 0.004161050 -0.007828958 2 6 0.023998495 -0.015800847 0.005149996 3 6 -0.018779535 -0.001075203 -0.005516269 4 6 0.015842541 0.004962707 0.000620489 5 6 -0.001144005 0.004554430 -0.010904126 6 6 0.022966029 -0.005920369 0.030047385 7 6 -0.009851504 -0.004068987 0.001614472 8 6 0.004851453 -0.001699376 0.010229085 9 1 0.000663106 0.000249369 -0.000213826 10 1 -0.000158746 0.000584880 -0.001645843 11 7 -0.004562863 -0.013466597 0.026374819 12 8 -0.023847855 -0.011434913 0.008957150 13 8 -0.002896239 0.028950649 -0.067560663 14 1 0.000967641 -0.000227909 0.001244294 15 1 0.000420361 -0.000218683 0.000920645 16 1 -0.001514216 0.003395244 0.002039225 17 6 -0.000968840 -0.001160204 -0.002728314 18 6 0.004759518 0.002955063 0.001470685 19 6 -0.002498996 0.004843579 -0.003078146 20 6 -0.043613546 -0.007167704 -0.011620545 21 6 -0.007521369 -0.002005874 -0.001736178 22 6 0.002030118 -0.003382841 0.001916779 23 1 0.000162366 0.000401070 -0.000035095 24 1 -0.000606319 0.001045760 -0.000656281 25 8 0.019574070 -0.008325235 0.009958374 26 6 0.023003794 0.009664506 0.004073646 27 1 0.004408473 0.005615829 -0.000746163 28 1 -0.000562491 -0.000598845 -0.000724196 29 1 -0.000943976 -0.000076603 0.000459804 30 1 0.001256737 -0.001210131 0.000845283 31 1 -0.000005661 -0.000470462 0.000310290 32 1 -0.000182737 0.000090505 0.000630557 33 8 0.001700328 0.001306348 0.004986256 34 1 -0.001233074 0.000778441 0.000745585 35 1 -0.007023178 0.017107657 0.009063625 36 8 0.003819443 -0.011291098 -0.006530775 37 1 0.000927724 -0.001065205 -0.000133067 ------------------------------------------------------------------- Cartesian Forces: Max 0.067560663 RMS 0.011515035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073467683 RMS 0.008506801 Search for a saddle point. Step number 2 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04222 0.00010 0.00110 0.00129 0.00258 Eigenvalues --- 0.00354 0.00514 0.00804 0.00871 0.01241 Eigenvalues --- 0.01407 0.01612 0.01672 0.01693 0.01720 Eigenvalues --- 0.01788 0.01883 0.02002 0.02053 0.02142 Eigenvalues --- 0.02183 0.02301 0.02431 0.02535 0.02601 Eigenvalues --- 0.02680 0.02711 0.02753 0.02907 0.03892 Eigenvalues --- 0.04662 0.04939 0.05363 0.05996 0.06259 Eigenvalues --- 0.07091 0.07484 0.08418 0.08482 0.08499 Eigenvalues --- 0.08945 0.09816 0.10689 0.10707 0.11090 Eigenvalues --- 0.11196 0.11462 0.11808 0.11890 0.12484 Eigenvalues --- 0.12590 0.12759 0.14237 0.15007 0.15440 Eigenvalues --- 0.15533 0.16742 0.17061 0.17266 0.17767 Eigenvalues --- 0.17844 0.19114 0.19316 0.19518 0.19714 Eigenvalues --- 0.20034 0.20085 0.20994 0.21207 0.24114 Eigenvalues --- 0.24764 0.26413 0.27758 0.28275 0.28458 Eigenvalues --- 0.29997 0.31411 0.31685 0.32176 0.32917 Eigenvalues --- 0.33471 0.33838 0.34194 0.34774 0.35081 Eigenvalues --- 0.35560 0.35781 0.35994 0.36032 0.36201 Eigenvalues --- 0.36355 0.37166 0.39459 0.40588 0.40770 Eigenvalues --- 0.41696 0.42980 0.43512 0.44616 0.45641 Eigenvalues --- 0.47141 0.48850 0.50625 0.51182 0.52566 Eigenvectors required to have negative eigenvalues: R37 R7 R15 R5 R20 1 0.66670 -0.66538 0.14231 0.11875 -0.11673 D19 D4 D20 D7 D1 1 0.06484 -0.06473 0.06414 -0.06381 -0.06279 RFO step: Lambda0=4.124456599D-03 Lambda=-5.33043623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.03831530 RMS(Int)= 0.00150489 Iteration 2 RMS(Cart)= 0.00159942 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00001551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83354 0.00378 0.00000 0.00977 0.00977 2.84331 R2 2.86784 0.00226 0.00000 0.00152 0.00152 2.86936 R3 2.07009 -0.00025 0.00000 -0.00007 -0.00007 2.07001 R4 2.77472 -0.00360 0.00000 -0.00683 -0.00683 2.76789 R5 2.77046 -0.01646 0.00000 -0.00606 -0.00606 2.76439 R6 2.06789 -0.00085 0.00000 0.00004 0.00004 2.06793 R7 2.74446 0.00576 0.00000 -0.10684 -0.10684 2.63761 R8 2.66348 0.00936 0.00000 0.00579 0.00578 2.66926 R9 2.67582 0.00640 0.00000 0.00219 0.00219 2.67800 R10 2.62777 -0.01293 0.00000 -0.00999 -0.00999 2.61779 R11 2.04778 -0.00094 0.00000 -0.00126 -0.00126 2.04653 R12 2.63413 0.00264 0.00000 0.00152 0.00152 2.63565 R13 2.04436 0.00015 0.00000 -0.00061 -0.00061 2.04376 R14 2.64435 0.00398 0.00000 0.00038 0.00038 2.64473 R15 2.80795 -0.04386 0.00000 -0.04899 -0.04899 2.75896 R16 2.61174 -0.00908 0.00000 -0.00418 -0.00418 2.60756 R17 2.04693 -0.00175 0.00000 -0.00223 -0.00223 2.04470 R18 2.05104 -0.00073 0.00000 -0.00093 -0.00093 2.05012 R19 2.37263 -0.02788 0.00000 -0.00407 -0.00407 2.36856 R20 2.52973 -0.07347 0.00000 -0.21864 -0.21864 2.31109 R21 2.64459 -0.00278 0.00000 -0.00474 -0.00475 2.63984 R22 2.64159 -0.00174 0.00000 -0.00098 -0.00098 2.64060 R23 2.61970 0.00485 0.00000 0.00578 0.00578 2.62548 R24 2.04570 0.00054 0.00000 0.00095 0.00095 2.04665 R25 2.63521 -0.00163 0.00000 0.00275 0.00275 2.63796 R26 2.04139 0.00016 0.00000 0.00043 0.00043 2.04182 R27 2.63015 -0.00455 0.00000 0.00381 0.00382 2.63397 R28 2.74556 -0.04595 0.00000 -0.10771 -0.10771 2.63784 R29 2.62080 0.00345 0.00000 0.00087 0.00087 2.62166 R30 2.04299 0.00135 0.00000 0.00195 0.00195 2.04494 R31 2.04814 0.00041 0.00000 0.00083 0.00083 2.04897 R32 2.78997 -0.02778 0.00000 -0.05197 -0.05197 2.73799 R33 2.05778 -0.00183 0.00000 -0.00194 -0.00194 2.05584 R34 2.06123 0.00063 0.00000 0.00190 0.00190 2.06313 R35 2.06117 0.00061 0.00000 0.00189 0.00189 2.06305 R36 1.82729 -0.00076 0.00000 -0.00062 -0.00062 1.82668 R37 2.27464 -0.01466 0.00000 0.08916 0.08916 2.36380 R38 1.82302 0.00013 0.00000 0.00043 0.00043 1.82345 A1 1.94903 0.00411 0.00000 0.00911 0.00913 1.95816 A2 1.92351 0.00029 0.00000 -0.00124 -0.00126 1.92225 A3 1.93464 -0.00624 0.00000 -0.01456 -0.01458 1.92007 A4 1.87535 -0.00171 0.00000 -0.00197 -0.00198 1.87336 A5 1.90937 0.00214 0.00000 0.00556 0.00560 1.91498 A6 1.86929 0.00147 0.00000 0.00330 0.00327 1.87255 A7 2.05837 0.00218 0.00000 -0.00205 -0.00208 2.05628 A8 1.93088 0.00139 0.00000 -0.00304 -0.00305 1.92783 A9 1.90313 -0.00174 0.00000 -0.00167 -0.00167 1.90146 A10 1.93909 -0.00085 0.00000 -0.00555 -0.00560 1.93349 A11 1.81248 -0.00061 0.00000 0.00856 0.00857 1.82104 A12 1.79726 -0.00103 0.00000 0.00586 0.00587 1.80313 A13 2.16602 -0.00249 0.00000 -0.00348 -0.00347 2.16255 A14 2.09653 -0.00120 0.00000 -0.00217 -0.00216 2.09436 A15 2.01783 0.00368 0.00000 0.00555 0.00554 2.02337 A16 2.13837 -0.00194 0.00000 -0.00429 -0.00429 2.13408 A17 2.09137 0.00142 0.00000 0.00032 0.00032 2.09169 A18 2.05344 0.00052 0.00000 0.00397 0.00397 2.05741 A19 2.09626 -0.00349 0.00000 -0.00251 -0.00251 2.09375 A20 2.08059 0.00336 0.00000 0.00982 0.00982 2.09041 A21 2.10632 0.00012 0.00000 -0.00731 -0.00731 2.09902 A22 2.07737 0.00846 0.00000 0.00948 0.00949 2.08686 A23 2.15099 -0.01633 0.00000 -0.03195 -0.03195 2.11904 A24 2.05480 0.00787 0.00000 0.02247 0.02247 2.07726 A25 2.09799 -0.00444 0.00000 -0.00689 -0.00689 2.09110 A26 2.08062 0.00232 0.00000 0.00661 0.00661 2.08723 A27 2.10455 0.00212 0.00000 0.00028 0.00028 2.10483 A28 2.13852 -0.00228 0.00000 -0.00133 -0.00133 2.13719 A29 2.07328 0.00127 0.00000 -0.00015 -0.00015 2.07313 A30 2.07138 0.00101 0.00000 0.00148 0.00148 2.07286 A31 2.08609 0.00063 0.00000 -0.01768 -0.01768 2.06841 A32 2.08770 -0.00484 0.00000 -0.00336 -0.00336 2.08434 A33 2.10940 0.00421 0.00000 0.02103 0.02103 2.13043 A34 2.10706 0.00168 0.00000 0.00440 0.00441 2.11147 A35 2.10985 0.00028 0.00000 0.00095 0.00096 2.11080 A36 2.06617 -0.00196 0.00000 -0.00533 -0.00535 2.06082 A37 2.11578 0.00062 0.00000 0.00371 0.00371 2.11949 A38 2.08505 -0.00017 0.00000 0.00005 0.00005 2.08510 A39 2.08233 -0.00045 0.00000 -0.00376 -0.00376 2.07857 A40 2.07738 0.00029 0.00000 0.00545 0.00546 2.08284 A41 2.10897 -0.00212 0.00000 -0.01024 -0.01025 2.09872 A42 2.09683 0.00182 0.00000 0.00479 0.00479 2.10162 A43 2.11242 -0.00087 0.00000 -0.01405 -0.01403 2.09839 A44 2.11667 0.01084 0.00000 0.02892 0.02892 2.14558 A45 2.05409 -0.00997 0.00000 -0.01487 -0.01488 2.03921 A46 2.07687 0.00059 0.00000 0.00876 0.00876 2.08563 A47 2.09192 -0.00054 0.00000 -0.00654 -0.00655 2.08538 A48 2.11439 -0.00005 0.00000 -0.00221 -0.00222 2.11217 A49 2.11760 0.00133 0.00000 0.00148 0.00147 2.11907 A50 2.08591 -0.00054 0.00000 -0.00057 -0.00057 2.08534 A51 2.07968 -0.00079 0.00000 -0.00090 -0.00090 2.07878 A52 2.08197 -0.01457 0.00000 -0.00774 -0.00774 2.07423 A53 1.89279 -0.01183 0.00000 -0.02106 -0.02105 1.87174 A54 1.91789 0.00293 0.00000 0.01047 0.01044 1.92832 A55 1.91778 0.00285 0.00000 0.01025 0.01022 1.92800 A56 1.91205 0.00245 0.00000 0.00001 0.00003 1.91208 A57 1.91212 0.00247 0.00000 0.00005 0.00006 1.91218 A58 1.91110 0.00105 0.00000 0.00010 0.00001 1.91111 A59 1.88795 -0.00230 0.00000 -0.00198 -0.00198 1.88597 A60 1.82900 -0.00257 0.00000 -0.00429 -0.00429 1.82472 A61 3.11516 0.00238 0.00000 0.00948 0.00947 3.12463 A62 3.16989 0.00019 0.00000 0.00025 0.00024 3.17013 D1 -3.04245 0.00089 0.00000 -0.01014 -0.01015 -3.05260 D2 0.98182 -0.00127 0.00000 0.00290 0.00289 0.98471 D3 -0.98282 0.00019 0.00000 -0.00155 -0.00158 -0.98440 D4 -0.95944 0.00159 0.00000 -0.00755 -0.00756 -0.96699 D5 3.06484 -0.00056 0.00000 0.00549 0.00548 3.07032 D6 1.10019 0.00089 0.00000 0.00103 0.00101 1.10121 D7 1.10689 -0.00030 0.00000 -0.01333 -0.01330 1.09359 D8 -1.15202 -0.00246 0.00000 -0.00029 -0.00027 -1.15229 D9 -3.11667 -0.00100 0.00000 -0.00475 -0.00473 -3.12140 D10 -1.24441 0.00221 0.00000 0.00774 0.00773 -1.23669 D11 1.91339 0.00194 0.00000 0.00635 0.00634 1.91973 D12 2.92748 0.00048 0.00000 0.00504 0.00504 2.93252 D13 -0.19789 0.00020 0.00000 0.00365 0.00365 -0.19425 D14 0.90387 -0.00144 0.00000 -0.00069 -0.00067 0.90320 D15 -2.22151 -0.00171 0.00000 -0.00207 -0.00206 -2.22357 D16 -3.03076 0.00118 0.00000 0.00011 0.00011 -3.03065 D17 1.09563 -0.00128 0.00000 -0.00542 -0.00541 1.09022 D18 -0.93184 -0.00116 0.00000 -0.00776 -0.00777 -0.93961 D19 0.54199 -0.00171 0.00000 0.00662 0.00660 0.54859 D20 -2.68374 -0.00173 0.00000 0.00545 0.00544 -2.67830 D21 2.79708 0.00151 0.00000 -0.00530 -0.00528 2.79180 D22 -0.42866 0.00149 0.00000 -0.00647 -0.00644 -0.43510 D23 -1.56521 -0.00032 0.00000 0.00346 0.00345 -1.56176 D24 1.49225 -0.00035 0.00000 0.00229 0.00228 1.49453 D25 -2.26556 -0.00058 0.00000 -0.00217 -0.00222 -2.26778 D26 -0.05291 0.00082 0.00000 0.00060 0.00059 -0.05231 D27 1.96380 -0.00040 0.00000 0.00064 0.00070 1.96450 D28 3.05617 -0.00002 0.00000 -0.00141 -0.00141 3.05477 D29 -0.08906 -0.00006 0.00000 -0.00122 -0.00122 -0.09028 D30 -0.00472 0.00020 0.00000 0.00003 0.00003 -0.00469 D31 3.13323 0.00016 0.00000 0.00022 0.00022 3.13345 D32 -3.05685 -0.00001 0.00000 0.00082 0.00082 -3.05603 D33 0.08289 0.00020 0.00000 0.00154 0.00154 0.08443 D34 0.00750 -0.00030 0.00000 -0.00064 -0.00064 0.00685 D35 -3.13595 -0.00009 0.00000 0.00007 0.00007 -3.13587 D36 -0.00090 0.00002 0.00000 0.00070 0.00070 -0.00020 D37 3.13757 -0.00004 0.00000 0.00026 0.00026 3.13782 D38 -3.13892 0.00005 0.00000 0.00052 0.00052 -3.13840 D39 -0.00046 -0.00001 0.00000 0.00009 0.00008 -0.00038 D40 0.00408 -0.00012 0.00000 -0.00080 -0.00080 0.00327 D41 3.13858 -0.00005 0.00000 -0.00069 -0.00069 3.13789 D42 -3.13434 -0.00006 0.00000 -0.00039 -0.00039 -3.13473 D43 0.00016 0.00000 0.00000 -0.00027 -0.00028 -0.00011 D44 -0.00139 0.00002 0.00000 0.00020 0.00020 -0.00118 D45 3.13302 0.00001 0.00000 0.00045 0.00045 3.13347 D46 -3.13628 0.00006 0.00000 0.00031 0.00031 -3.13597 D47 -0.00188 0.00005 0.00000 0.00056 0.00056 -0.00132 D48 -0.00017 0.00010 0.00000 0.00074 0.00074 0.00057 D49 3.14132 -0.00014 0.00000 0.00066 0.00066 -3.14121 D50 3.13442 0.00017 0.00000 0.00081 0.00081 3.13523 D51 -0.00728 -0.00008 0.00000 0.00073 0.00073 -0.00655 D52 -0.00464 0.00021 0.00000 0.00056 0.00056 -0.00408 D53 3.13881 0.00000 0.00000 -0.00016 -0.00016 3.13865 D54 -3.13894 0.00022 0.00000 0.00028 0.00028 -3.13866 D55 0.00450 0.00001 0.00000 -0.00043 -0.00043 0.00407 D56 3.13828 -0.00009 0.00000 -0.00019 -0.00019 3.13809 D57 -0.01053 -0.00014 0.00000 -0.00018 -0.00018 -0.01072 D58 -0.01913 0.00019 0.00000 0.00122 0.00122 -0.01791 D59 3.11524 0.00015 0.00000 0.00123 0.00122 3.11646 D60 -3.13955 0.00020 0.00000 0.00078 0.00078 -3.13877 D61 0.00096 0.00015 0.00000 0.00044 0.00043 0.00139 D62 0.01788 -0.00010 0.00000 -0.00066 -0.00066 0.01723 D63 -3.12479 -0.00015 0.00000 -0.00101 -0.00100 -3.12579 D64 0.00898 -0.00015 0.00000 -0.00112 -0.00112 0.00786 D65 -3.13659 -0.00013 0.00000 -0.00071 -0.00072 -3.13731 D66 -3.12541 -0.00011 0.00000 -0.00114 -0.00114 -3.12655 D67 0.01221 -0.00009 0.00000 -0.00074 -0.00074 0.01147 D68 0.00292 0.00005 0.00000 0.00048 0.00048 0.00340 D69 -3.13924 -0.00011 0.00000 -0.00040 -0.00041 -3.13964 D70 -3.13473 0.00004 0.00000 0.00012 0.00012 -3.13461 D71 0.00630 -0.00012 0.00000 -0.00076 -0.00077 0.00553 D72 -0.00415 0.00003 0.00000 0.00008 0.00008 -0.00407 D73 3.13200 -0.00002 0.00000 -0.00007 -0.00006 3.13193 D74 3.13799 0.00019 0.00000 0.00091 0.00090 3.13889 D75 -0.00905 0.00013 0.00000 0.00077 0.00076 -0.00830 D76 0.00011 0.00007 0.00000 0.00078 0.00079 0.00090 D77 3.14116 -0.00009 0.00000 -0.00007 -0.00007 3.14108 D78 -0.00650 -0.00002 0.00000 0.00001 0.00000 -0.00650 D79 3.13617 0.00003 0.00000 0.00035 0.00035 3.13652 D80 3.14061 0.00004 0.00000 0.00017 0.00016 3.14077 D81 0.00009 0.00009 0.00000 0.00051 0.00051 0.00060 D82 3.14155 -0.00001 0.00000 -0.00019 -0.00019 3.14135 D83 -1.05202 -0.00248 0.00000 -0.00678 -0.00686 -1.05888 D84 1.05192 0.00248 0.00000 0.00647 0.00655 1.05847 Item Value Threshold Converged? Maximum Force 0.073468 0.000450 NO RMS Force 0.008507 0.000300 NO Maximum Displacement 0.287353 0.001800 NO RMS Displacement 0.038997 0.001200 NO Predicted change in Energy=-2.058897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017087 -0.004171 0.039116 2 6 0 -0.007940 -0.006753 1.543700 3 6 0 1.290001 -0.010554 2.218442 4 6 0 2.451739 0.599328 1.695369 5 6 0 3.638255 0.663079 2.407475 6 6 0 3.713050 0.113420 3.687139 7 6 0 2.585386 -0.503453 4.240791 8 6 0 1.411116 -0.561491 3.518473 9 1 0 0.548202 -1.046076 3.962893 10 1 0 2.645196 -0.936664 5.230485 11 7 0 4.948505 0.158777 4.463758 12 8 0 5.954565 0.707404 3.955985 13 8 0 4.973482 -0.335018 5.582334 14 1 0 4.504599 1.136802 1.966230 15 1 0 2.432247 1.034197 0.703731 16 1 0 -0.647999 -0.806508 1.928677 17 6 0 -1.420624 0.124609 -0.525722 18 6 0 -2.333650 -0.928318 -0.429938 19 6 0 -3.621485 -0.819375 -0.939726 20 6 0 -4.009796 0.364201 -1.569837 21 6 0 -3.111436 1.423248 -1.688804 22 6 0 -1.830480 1.293746 -1.172033 23 1 0 -1.135315 2.119779 -1.272318 24 1 0 -3.422330 2.331909 -2.187497 25 8 0 -5.284200 0.555550 -2.106287 26 6 0 -6.252621 -0.517588 -2.007304 27 1 0 -7.168699 -0.169896 -2.480009 28 1 0 -5.890049 -1.408301 -2.524132 29 1 0 -6.449918 -0.758410 -0.960914 30 1 0 -4.313379 -1.644574 -0.851557 31 1 0 -2.032051 -1.853433 0.045638 32 1 0 0.566265 0.841883 -0.340096 33 8 0 0.609480 -1.227103 -0.468043 34 1 0 0.679925 -1.151322 -1.429125 35 1 0 -0.632709 1.153925 2.002668 36 8 0 -1.195764 2.177591 2.449601 37 1 0 -0.571328 2.537006 3.091463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504615 0.000000 3 C 2.541256 1.462854 0.000000 4 C 3.033560 2.537786 1.412514 0.000000 5 C 4.406345 3.806510 2.450267 1.385272 0.000000 6 C 5.218795 4.295875 2.836125 2.407106 1.394726 7 C 4.967517 3.774433 2.451707 2.777258 2.414618 8 C 3.802144 2.494230 1.417139 2.398772 2.773813 9 H 4.098920 2.691092 2.160019 3.387104 3.858622 10 H 5.908266 4.636404 3.430253 3.859241 3.393336 11 N 6.652903 5.755040 4.295901 3.753918 2.489855 12 O 7.176965 6.471522 5.029182 4.170354 2.786600 13 O 7.466090 6.421283 4.998907 4.726594 3.585911 14 H 5.045912 4.674319 3.422524 2.139270 1.081509 15 H 2.742109 2.782740 2.165774 1.082976 2.120124 16 H 2.147612 1.094299 2.115030 3.411625 4.556414 17 C 1.518401 2.509072 3.859559 4.489298 5.872466 18 C 2.537818 3.186449 4.581163 5.454409 6.800522 19 C 3.822875 4.459312 5.894991 6.770561 8.130514 20 C 4.320434 5.083952 6.525285 7.243499 8.625602 21 C 3.820762 4.703793 6.057640 6.563565 7.931941 22 C 2.537689 3.519682 4.788938 5.200155 6.566406 23 H 2.735225 3.704467 4.754564 4.897539 6.200792 24 H 4.691562 5.572184 6.863344 7.251425 8.587818 25 O 5.714763 6.440304 7.889479 8.619702 9.999790 26 C 6.582805 7.201849 8.660553 9.524872 10.895581 27 H 7.584129 8.215433 9.677316 10.515623 11.889980 28 H 6.559992 7.287716 8.717730 9.561390 10.927028 29 H 6.553644 6.952493 8.400830 9.388226 10.730233 30 H 4.684266 5.191967 6.594906 7.568934 8.898036 31 H 2.734939 3.122730 4.376450 5.370477 6.638033 32 H 1.095404 2.144431 2.792232 2.785133 4.125318 33 O 1.464705 2.432606 3.026599 3.377887 4.584198 34 H 1.989349 3.258970 3.870179 3.995818 5.173323 35 H 2.361295 1.395766 2.258181 3.148941 4.318093 36 O 3.458295 2.646307 3.319705 4.045251 5.065892 37 H 4.010185 3.030459 3.273648 3.852610 4.658329 6 7 8 9 10 6 C 0.000000 7 C 1.399532 0.000000 8 C 2.404756 1.379862 0.000000 9 H 3.381824 2.126449 1.084875 0.000000 10 H 2.150559 1.082009 2.143523 2.452783 0.000000 11 N 1.459980 2.464264 3.731684 4.589685 2.663287 12 O 2.334413 3.591470 4.737556 5.683617 3.908866 13 O 2.319816 2.744287 4.123258 4.765637 2.430369 14 H 2.152995 3.398153 3.855294 4.940111 4.290920 15 H 3.374761 3.859872 3.392890 4.301081 4.941775 16 H 4.791368 3.986539 2.612937 2.371987 4.665191 17 C 6.641004 6.257973 4.984476 5.039290 7.126788 18 C 7.389054 6.796553 5.454153 5.255083 7.538525 19 C 8.722006 8.090909 6.728233 6.439981 8.795257 20 C 9.345642 8.832476 7.492269 7.305842 9.603413 21 C 8.785785 8.445475 7.176935 7.171624 9.305082 22 C 7.465618 7.213076 5.995890 6.123754 8.123955 23 H 7.219995 7.149778 6.051876 6.345416 8.119147 24 H 9.505087 9.244177 8.018233 8.062456 10.125457 25 O 10.710265 10.165494 8.815496 8.568376 10.905514 26 C 11.495193 10.823551 9.448228 9.064974 11.477472 27 H 12.511054 11.850004 10.476086 10.091048 12.504087 28 H 11.537549 10.881908 9.515102 9.146790 11.541530 29 H 11.209389 10.428780 9.049836 8.561560 11.003921 30 H 9.386899 8.650267 7.282862 6.868195 9.268988 31 H 7.080623 6.382983 5.058171 4.759665 7.042708 32 H 5.162513 5.183754 4.191872 4.698982 6.206171 33 O 5.356743 5.157615 4.120433 4.435056 6.058194 34 H 6.080755 6.016516 5.035997 5.394653 6.946853 35 H 4.775532 4.255846 3.068801 3.174435 5.053120 36 O 5.467061 4.969250 3.929489 3.965286 5.673171 37 H 4.958275 4.531025 3.703121 3.853727 5.194980 11 12 13 14 15 11 N 0.000000 12 O 1.253388 0.000000 13 O 1.222976 2.166605 0.000000 14 H 2.718682 2.499182 3.932215 0.000000 15 H 4.608222 4.805275 5.668632 2.428800 0.000000 16 H 6.219266 7.070768 6.721053 5.507007 3.791650 17 C 8.090852 8.649784 8.854614 6.507121 4.145301 18 C 8.840804 9.518740 9.481223 7.534453 5.277352 19 C 10.178367 10.862770 10.800246 8.848980 6.540975 20 C 10.802667 11.399166 11.503987 9.251789 6.864250 21 C 10.218393 10.703665 11.014846 8.452532 6.050455 22 C 8.888472 9.340626 9.724621 7.071531 4.664408 23 H 8.588420 8.921679 9.504193 6.577466 4.220279 24 H 10.910205 11.327292 11.746166 9.028728 6.657276 25 O 12.166806 12.770436 12.850215 10.618089 8.226108 26 C 12.953662 13.640998 13.552171 11.586361 9.229555 27 H 13.969630 14.642805 14.576049 12.559554 10.186473 28 H 12.990788 13.666126 13.597169 11.605585 9.254486 29 H 12.656711 13.423699 13.171462 11.496149 9.212890 30 H 10.829919 11.579073 11.373464 9.666060 7.422817 31 H 8.502760 9.253904 9.057487 7.440294 5.357374 32 H 6.538171 6.892618 7.475550 4.573466 2.146731 33 O 6.713454 7.203074 7.513148 5.165819 3.131935 34 H 7.393457 7.763769 8.262054 5.602864 3.520824 35 H 6.180391 6.885274 6.816181 5.137465 3.330995 36 O 6.773808 7.453713 7.361169 5.814724 4.185436 37 H 6.165040 6.832431 6.722936 5.384398 4.120820 16 17 18 19 20 16 H 0.000000 17 C 2.736422 0.000000 18 C 2.901606 1.396942 0.000000 19 C 4.131527 2.430287 1.389342 0.000000 20 C 4.991176 2.802033 2.404047 1.395950 0.000000 21 C 4.911873 2.428593 2.778409 2.418806 1.393837 22 C 3.927306 1.397348 2.396133 2.779738 2.402440 23 H 4.364287 2.149304 3.381790 3.863972 3.381303 24 H 5.872773 3.411817 3.860482 3.395171 2.144410 25 O 6.295276 4.196560 3.703749 2.452734 1.395886 26 C 6.854722 5.094674 4.244423 2.855464 2.449326 27 H 7.896919 6.078350 5.306195 3.921355 3.330518 28 H 6.904256 5.130225 4.154998 2.829056 2.754595 29 H 6.481845 5.124735 4.153850 2.829169 2.754132 30 H 4.676224 3.406495 2.147118 1.080484 2.154824 31 H 2.560759 2.147777 1.083038 2.136941 3.382179 32 H 3.055972 2.120534 3.398704 4.544951 4.762433 33 O 2.739055 2.439626 2.958503 4.276657 5.008384 34 H 3.627273 2.618481 3.182725 4.341869 4.930526 35 H 1.961889 2.841313 3.625812 4.635125 4.979074 36 O 3.078353 3.621857 4.385568 5.133563 5.230969 37 H 3.540768 4.430010 5.245428 6.067885 6.186425 21 22 23 24 25 21 C 0.000000 22 C 1.387325 0.000000 23 H 2.136275 1.084270 0.000000 24 H 1.082135 2.154747 2.472446 0.000000 25 O 2.376572 3.653210 4.511714 2.574608 0.000000 26 C 3.706121 4.851179 5.803682 4.020280 1.448883 27 H 4.430068 5.687674 6.565277 4.514408 2.053602 28 H 4.054150 5.060566 6.051601 4.493566 2.097226 29 H 4.054000 5.059162 6.051937 4.496762 2.096967 30 H 3.399586 3.860210 4.944440 4.288487 2.712450 31 H 3.861346 3.380546 4.281069 4.943365 4.583716 32 H 3.960111 2.576953 2.323236 4.641331 6.117953 33 O 4.728618 3.578225 3.859117 5.646112 6.371590 34 H 4.590235 3.513771 3.744300 5.434751 6.240412 35 H 4.454615 3.396017 3.451235 5.169827 6.235217 36 O 4.622254 3.781571 3.722859 5.146269 6.332649 37 H 5.526622 4.616119 4.419813 6.003140 7.290674 26 27 28 29 30 26 C 0.000000 27 H 1.087906 0.000000 28 H 1.091760 1.780601 0.000000 29 H 1.091721 1.780631 1.783105 0.000000 30 H 2.523194 3.602692 2.310675 2.315609 0.000000 31 H 4.879782 5.966435 4.656824 4.661520 2.460292 32 H 7.150171 8.089042 7.177557 7.223100 5.500453 33 O 7.068322 8.103442 6.819400 7.092087 4.955392 34 H 6.985421 7.979252 6.665556 7.155995 5.050739 35 H 7.103327 8.035302 7.395711 6.802923 5.433741 36 O 7.259463 8.092448 7.722238 6.917937 5.935160 37 H 8.222230 9.049527 8.682692 7.863799 6.858277 31 32 33 34 35 31 H 0.000000 32 H 3.763611 0.000000 33 O 2.762942 2.073390 0.000000 34 H 3.165865 2.274152 0.966635 0.000000 35 H 3.851276 2.650180 3.649212 4.337554 0.000000 36 O 4.767344 3.559673 4.833580 5.444666 1.250869 37 H 5.539559 3.992888 5.313465 5.967001 1.761293 36 37 36 O 0.000000 37 H 0.964927 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.690895 0.898617 -0.188934 2 6 0 0.147871 -0.350199 -0.160746 3 6 0 1.602523 -0.195874 -0.171430 4 6 0 2.283167 0.897335 0.408925 5 6 0 3.665712 0.960751 0.468319 6 6 0 4.433872 -0.078587 -0.056055 7 6 0 3.798508 -1.178645 -0.643317 8 6 0 2.420541 -1.226639 -0.697405 9 1 0 1.945786 -2.086048 -1.158899 10 1 0 4.394224 -1.981595 -1.057001 11 7 0 5.892812 -0.042385 -0.014507 12 8 0 6.452019 0.950521 0.507418 13 8 0 6.530568 -0.973544 -0.485550 14 1 0 4.145059 1.819124 0.918966 15 1 0 1.719989 1.724212 0.823583 16 1 0 -0.174579 -1.045197 -0.942088 17 6 0 -2.172610 0.597643 -0.049366 18 6 0 -2.882850 -0.013664 -1.085372 19 6 0 -4.237748 -0.297139 -0.966353 20 6 0 -4.907173 0.044251 0.210082 21 6 0 -4.221953 0.666938 1.251964 22 6 0 -2.868973 0.940261 1.112647 23 1 0 -2.343270 1.429131 1.925226 24 1 0 -4.754792 0.934426 2.155041 25 8 0 -6.265441 -0.207450 0.410716 26 6 0 -7.020130 -0.852536 -0.644542 27 1 0 -8.044185 -0.955438 -0.292037 28 1 0 -7.005160 -0.244770 -1.551369 29 1 0 -6.607030 -1.839709 -0.860628 30 1 0 -4.767415 -0.774084 -1.778401 31 1 0 -2.370561 -0.267449 -2.005223 32 1 0 -0.412440 1.558700 0.639717 33 8 0 -0.451183 1.635476 -1.431889 34 1 0 -0.923224 2.477229 -1.377007 35 1 0 -0.117086 -1.047522 1.018957 36 8 0 -0.337520 -1.704296 2.060461 37 1 0 0.538272 -1.885040 2.422960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0544724 0.0962036 0.0955840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5975403190 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.24D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.51D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999902 -0.013997 0.000282 0.000054 Ang= -1.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2710 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 2074 1822. Error on total polarization charges = 0.02355 SCF Done: E(RB3LYP) = -1012.42011083 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0041 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002724248 0.002673787 -0.004871433 2 6 0.014031771 -0.009744120 0.002731752 3 6 -0.010065561 -0.000740600 -0.002724730 4 6 0.008247399 0.002721224 0.000087603 5 6 -0.001600132 0.002468425 -0.006432507 6 6 0.010020542 -0.001807762 0.011081552 7 6 -0.004290467 -0.001787078 0.000712850 8 6 0.002309631 -0.000742880 0.005304147 9 1 0.000316595 0.000113732 -0.000214956 10 1 -0.000079109 0.000181456 -0.000629900 11 7 -0.004404749 0.011358733 -0.029028694 12 8 -0.008048991 -0.003252307 0.001772870 13 8 -0.001306568 -0.007344538 0.015609012 14 1 0.000514698 -0.000286472 0.001058546 15 1 0.000047678 -0.000172830 0.000426039 16 1 -0.001377445 0.002271268 0.001177969 17 6 -0.000149603 -0.001210564 -0.001661227 18 6 0.002595913 0.001910384 0.001066576 19 6 -0.001007656 0.002592947 -0.001678476 20 6 -0.019511631 -0.003922033 -0.004776824 21 6 -0.002403029 -0.000933524 -0.000426495 22 6 0.000940140 -0.001580113 0.000828720 23 1 0.000098979 0.000269840 -0.000004259 24 1 -0.000424988 0.000550724 -0.000391315 25 8 0.005744795 -0.003528518 0.003283436 26 6 0.011534394 0.004569249 0.002237612 27 1 0.002281543 0.002835038 -0.000359094 28 1 -0.000469442 -0.000429115 -0.000471832 29 1 -0.000722380 -0.000120108 0.000264309 30 1 0.000901655 -0.000822597 0.000580763 31 1 -0.000113886 -0.000309622 0.000204015 32 1 -0.000094968 0.000197157 0.000662097 33 8 0.001565103 0.000974029 0.002923149 34 1 -0.001021486 0.000302105 0.000342820 35 1 -0.003429064 0.008773788 0.004674216 36 8 0.001573981 -0.005386874 -0.003298038 37 1 0.000520587 -0.000642229 -0.000060272 ------------------------------------------------------------------- Cartesian Forces: Max 0.029028694 RMS 0.005276575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018215500 RMS 0.003111927 Search for a saddle point. Step number 3 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04888 0.00010 0.00108 0.00129 0.00256 Eigenvalues --- 0.00349 0.00514 0.00804 0.00871 0.01241 Eigenvalues --- 0.01407 0.01612 0.01671 0.01692 0.01720 Eigenvalues --- 0.01788 0.01883 0.02001 0.02053 0.02142 Eigenvalues --- 0.02183 0.02301 0.02430 0.02534 0.02601 Eigenvalues --- 0.02680 0.02711 0.02753 0.02907 0.03894 Eigenvalues --- 0.04662 0.04951 0.05404 0.06125 0.07090 Eigenvalues --- 0.07186 0.07929 0.08418 0.08497 0.08630 Eigenvalues --- 0.08944 0.09820 0.10705 0.10718 0.11084 Eigenvalues --- 0.11187 0.11296 0.11804 0.11890 0.12577 Eigenvalues --- 0.12591 0.14234 0.14967 0.15420 0.15523 Eigenvalues --- 0.16605 0.16738 0.17191 0.17711 0.17840 Eigenvalues --- 0.18803 0.19118 0.19324 0.19708 0.19975 Eigenvalues --- 0.20054 0.20873 0.21056 0.24009 0.24456 Eigenvalues --- 0.24768 0.27586 0.28221 0.28336 0.29958 Eigenvalues --- 0.31374 0.31571 0.32079 0.32915 0.33471 Eigenvalues --- 0.33838 0.34119 0.34770 0.35069 0.35552 Eigenvalues --- 0.35749 0.35824 0.35998 0.36033 0.36293 Eigenvalues --- 0.36396 0.37234 0.39457 0.40603 0.40873 Eigenvalues --- 0.41774 0.43144 0.43541 0.44615 0.45651 Eigenvalues --- 0.48667 0.50505 0.51180 0.52022 0.52572 Eigenvectors required to have negative eigenvalues: R7 R37 R15 R5 D7 1 -0.68048 0.67287 0.11044 0.10961 -0.06613 D4 D1 D19 D20 D22 1 -0.06450 -0.06426 0.06197 0.06029 -0.05736 RFO step: Lambda0=2.037040424D-03 Lambda=-1.21030096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.03455780 RMS(Int)= 0.00048226 Iteration 2 RMS(Cart)= 0.00070093 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 0.00226 0.00000 0.01600 0.01600 2.85931 R2 2.86936 0.00113 0.00000 -0.00089 -0.00089 2.86847 R3 2.07001 -0.00013 0.00000 -0.00018 -0.00018 2.06984 R4 2.76789 -0.00196 0.00000 -0.01473 -0.01473 2.75316 R5 2.76439 -0.00877 0.00000 -0.02546 -0.02546 2.73894 R6 2.06793 -0.00044 0.00000 -0.00133 -0.00133 2.06659 R7 2.63761 0.00331 0.00000 -0.14878 -0.14878 2.48884 R8 2.66926 0.00492 0.00000 0.01202 0.01202 2.68129 R9 2.67800 0.00316 0.00000 0.00625 0.00625 2.68425 R10 2.61779 -0.00642 0.00000 -0.01952 -0.01952 2.59827 R11 2.04653 -0.00046 0.00000 -0.00159 -0.00159 2.04493 R12 2.63565 0.00201 0.00000 0.01636 0.01637 2.65202 R13 2.04376 -0.00014 0.00000 -0.00091 -0.00091 2.04284 R14 2.64473 0.00160 0.00000 0.01121 0.01121 2.65594 R15 2.75896 -0.01782 0.00000 -0.12940 -0.12940 2.62956 R16 2.60756 -0.00448 0.00000 -0.01187 -0.01188 2.59569 R17 2.04470 -0.00065 0.00000 -0.00247 -0.00247 2.04223 R18 2.05012 -0.00039 0.00000 -0.00131 -0.00131 2.04880 R19 2.36856 -0.00860 0.00000 -0.01200 -0.01200 2.35656 R20 2.31109 0.01722 0.00000 0.09183 0.09183 2.40292 R21 2.63984 -0.00160 0.00000 -0.00575 -0.00577 2.63407 R22 2.64060 -0.00086 0.00000 -0.00042 -0.00044 2.64016 R23 2.62548 0.00279 0.00000 0.00524 0.00524 2.63072 R24 2.04665 0.00032 0.00000 0.00118 0.00118 2.04783 R25 2.63796 -0.00033 0.00000 0.00479 0.00481 2.64277 R26 2.04182 0.00010 0.00000 0.00096 0.00096 2.04278 R27 2.63397 -0.00126 0.00000 0.00857 0.00859 2.64256 R28 2.63784 -0.01822 0.00000 -0.12409 -0.12409 2.51376 R29 2.62166 0.00169 0.00000 -0.00138 -0.00138 2.62028 R30 2.04494 0.00076 0.00000 0.00227 0.00227 2.04720 R31 2.04897 0.00027 0.00000 0.00080 0.00080 2.04978 R32 2.73799 -0.01340 0.00000 -0.05672 -0.05672 2.68127 R33 2.05584 -0.00086 0.00000 -0.00156 -0.00156 2.05428 R34 2.06313 0.00041 0.00000 0.00239 0.00239 2.06552 R35 2.06305 0.00041 0.00000 0.00240 0.00240 2.06545 R36 1.82668 -0.00039 0.00000 -0.00042 -0.00042 1.82625 R37 2.36380 -0.00708 0.00000 0.10874 0.10874 2.47254 R38 1.82345 0.00006 0.00000 0.00119 0.00119 1.82464 A1 1.95816 0.00226 0.00000 0.01257 0.01264 1.97080 A2 1.92225 0.00010 0.00000 -0.00434 -0.00440 1.91785 A3 1.92007 -0.00364 0.00000 -0.02838 -0.02843 1.89164 A4 1.87336 -0.00089 0.00000 0.00099 0.00095 1.87432 A5 1.91498 0.00138 0.00000 0.01193 0.01201 1.92698 A6 1.87255 0.00082 0.00000 0.00795 0.00776 1.88031 A7 2.05628 0.00158 0.00000 0.00855 0.00863 2.06492 A8 1.92783 0.00074 0.00000 0.00218 0.00199 1.92982 A9 1.90146 -0.00136 0.00000 -0.02188 -0.02194 1.87952 A10 1.93349 -0.00043 0.00000 0.00231 0.00228 1.93577 A11 1.82104 -0.00027 0.00000 0.01555 0.01562 1.83666 A12 1.80313 -0.00068 0.00000 -0.00954 -0.00963 1.79350 A13 2.16255 -0.00122 0.00000 -0.00480 -0.00480 2.15774 A14 2.09436 -0.00069 0.00000 -0.00331 -0.00331 2.09106 A15 2.02337 0.00189 0.00000 0.00781 0.00780 2.03117 A16 2.13408 -0.00118 0.00000 -0.00631 -0.00631 2.12777 A17 2.09169 0.00063 0.00000 -0.00311 -0.00311 2.08858 A18 2.05741 0.00055 0.00000 0.00941 0.00941 2.06682 A19 2.09375 -0.00160 0.00000 0.00271 0.00271 2.09647 A20 2.09041 0.00203 0.00000 0.01480 0.01480 2.10521 A21 2.09902 -0.00043 0.00000 -0.01752 -0.01752 2.08150 A22 2.08686 0.00402 0.00000 0.00024 0.00024 2.08710 A23 2.11904 -0.00649 0.00000 -0.02812 -0.02812 2.09092 A24 2.07726 0.00247 0.00000 0.02789 0.02788 2.10515 A25 2.09110 -0.00203 0.00000 -0.00209 -0.00209 2.08901 A26 2.08723 0.00108 0.00000 -0.00281 -0.00281 2.08442 A27 2.10483 0.00095 0.00000 0.00490 0.00490 2.10973 A28 2.13719 -0.00109 0.00000 -0.00233 -0.00234 2.13485 A29 2.07313 0.00052 0.00000 -0.00280 -0.00280 2.07033 A30 2.07286 0.00058 0.00000 0.00513 0.00513 2.07799 A31 2.06841 -0.00203 0.00000 0.01270 0.01270 2.08111 A32 2.08434 -0.00096 0.00000 -0.00681 -0.00681 2.07753 A33 2.13043 0.00299 0.00000 -0.00589 -0.00589 2.12455 A34 2.11147 0.00113 0.00000 0.00598 0.00600 2.11747 A35 2.11080 0.00007 0.00000 0.00052 0.00053 2.11134 A36 2.06082 -0.00120 0.00000 -0.00644 -0.00648 2.05434 A37 2.11949 0.00060 0.00000 0.00472 0.00470 2.12420 A38 2.08510 -0.00011 0.00000 0.00229 0.00230 2.08741 A39 2.07857 -0.00049 0.00000 -0.00702 -0.00701 2.07156 A40 2.08284 0.00047 0.00000 0.00913 0.00915 2.09198 A41 2.09872 -0.00161 0.00000 -0.01595 -0.01596 2.08276 A42 2.10162 0.00114 0.00000 0.00683 0.00682 2.10844 A43 2.09839 -0.00148 0.00000 -0.02204 -0.02200 2.07638 A44 2.14558 0.00619 0.00000 0.03426 0.03424 2.17982 A45 2.03921 -0.00471 0.00000 -0.01222 -0.01224 2.02697 A46 2.08563 0.00086 0.00000 0.01419 0.01421 2.09983 A47 2.08538 -0.00066 0.00000 -0.01116 -0.01117 2.07421 A48 2.11217 -0.00020 0.00000 -0.00303 -0.00304 2.10913 A49 2.11907 0.00074 0.00000 0.00050 0.00048 2.11955 A50 2.08534 -0.00029 0.00000 0.00021 0.00022 2.08557 A51 2.07878 -0.00045 0.00000 -0.00071 -0.00070 2.07807 A52 2.07423 -0.00601 0.00000 -0.00082 -0.00082 2.07341 A53 1.87174 -0.00622 0.00000 -0.02319 -0.02316 1.84858 A54 1.92832 0.00175 0.00000 0.01426 0.01418 1.94250 A55 1.92800 0.00173 0.00000 0.01421 0.01413 1.94213 A56 1.91208 0.00109 0.00000 -0.00280 -0.00277 1.90931 A57 1.91218 0.00109 0.00000 -0.00276 -0.00273 1.90945 A58 1.91111 0.00045 0.00000 -0.00028 -0.00044 1.91067 A59 1.88597 -0.00131 0.00000 -0.00253 -0.00253 1.88344 A60 1.82472 -0.00150 0.00000 -0.01588 -0.01588 1.80884 A61 3.12463 0.00172 0.00000 0.03022 0.03026 3.15489 A62 3.17013 0.00012 0.00000 0.00180 0.00184 3.17197 D1 -3.05260 0.00052 0.00000 -0.01912 -0.01912 -3.07172 D2 0.98471 -0.00101 0.00000 -0.03228 -0.03231 0.95241 D3 -0.98440 0.00016 0.00000 -0.01005 -0.01010 -0.99450 D4 -0.96699 0.00093 0.00000 -0.01261 -0.01264 -0.97964 D5 3.07032 -0.00059 0.00000 -0.02577 -0.02583 3.04449 D6 1.10121 0.00058 0.00000 -0.00354 -0.00362 1.09759 D7 1.09359 -0.00021 0.00000 -0.02281 -0.02271 1.07088 D8 -1.15229 -0.00174 0.00000 -0.03597 -0.03590 -1.18818 D9 -3.12140 -0.00057 0.00000 -0.01374 -0.01369 -3.13508 D10 -1.23669 0.00141 0.00000 0.03345 0.03345 -1.20324 D11 1.91973 0.00115 0.00000 0.02870 0.02869 1.94842 D12 2.93252 0.00049 0.00000 0.03050 0.03049 2.96301 D13 -0.19425 0.00024 0.00000 0.02575 0.02573 -0.16851 D14 0.90320 -0.00071 0.00000 0.01427 0.01430 0.91749 D15 -2.22357 -0.00096 0.00000 0.00952 0.00954 -2.21403 D16 -3.03065 0.00048 0.00000 -0.03032 -0.03032 -3.06097 D17 1.09022 -0.00084 0.00000 -0.03507 -0.03500 1.05523 D18 -0.93961 -0.00097 0.00000 -0.04690 -0.04697 -0.98658 D19 0.54859 -0.00110 0.00000 -0.00541 -0.00538 0.54321 D20 -2.67830 -0.00117 0.00000 -0.00948 -0.00944 -2.68774 D21 2.79180 0.00099 0.00000 0.00774 0.00773 2.79953 D22 -0.43510 0.00092 0.00000 0.00367 0.00367 -0.43143 D23 -1.56176 -0.00011 0.00000 0.00554 0.00550 -1.55625 D24 1.49453 -0.00018 0.00000 0.00147 0.00145 1.49598 D25 -2.26778 -0.00059 0.00000 -0.01481 -0.01457 -2.28235 D26 -0.05231 0.00053 0.00000 -0.00400 -0.00409 -0.05640 D27 1.96450 -0.00009 0.00000 0.00395 0.00380 1.96830 D28 3.05477 -0.00006 0.00000 -0.00162 -0.00163 3.05313 D29 -0.09028 -0.00008 0.00000 -0.00243 -0.00244 -0.09272 D30 -0.00469 0.00011 0.00000 0.00277 0.00277 -0.00192 D31 3.13345 0.00010 0.00000 0.00196 0.00197 3.13541 D32 -3.05603 0.00001 0.00000 -0.00044 -0.00043 -3.05646 D33 0.08443 0.00016 0.00000 0.00384 0.00383 0.08826 D34 0.00685 -0.00019 0.00000 -0.00475 -0.00476 0.00210 D35 -3.13587 -0.00004 0.00000 -0.00047 -0.00049 -3.13637 D36 -0.00020 0.00002 0.00000 0.00078 0.00079 0.00059 D37 3.13782 -0.00002 0.00000 -0.00012 -0.00013 3.13769 D38 -3.13840 0.00004 0.00000 0.00160 0.00160 -3.13680 D39 -0.00038 -0.00001 0.00000 0.00069 0.00068 0.00031 D40 0.00327 -0.00008 0.00000 -0.00259 -0.00259 0.00068 D41 3.13789 -0.00004 0.00000 -0.00128 -0.00130 3.13659 D42 -3.13473 -0.00004 0.00000 -0.00175 -0.00175 -3.13648 D43 -0.00011 -0.00001 0.00000 -0.00044 -0.00046 -0.00057 D44 -0.00118 0.00001 0.00000 0.00068 0.00067 -0.00052 D45 3.13347 0.00000 0.00000 0.00096 0.00095 3.13442 D46 -3.13597 0.00001 0.00000 -0.00038 -0.00041 -3.13638 D47 -0.00132 0.00001 0.00000 -0.00010 -0.00012 -0.00144 D48 0.00057 0.00008 0.00000 0.00141 0.00142 0.00199 D49 -3.14121 -0.00009 0.00000 0.00137 0.00138 -3.13983 D50 3.13523 0.00012 0.00000 0.00261 0.00261 3.13784 D51 -0.00655 -0.00005 0.00000 0.00257 0.00257 -0.00399 D52 -0.00408 0.00014 0.00000 0.00317 0.00315 -0.00092 D53 3.13865 -0.00001 0.00000 -0.00111 -0.00113 3.13752 D54 -3.13866 0.00014 0.00000 0.00291 0.00290 -3.13576 D55 0.00407 -0.00001 0.00000 -0.00136 -0.00138 0.00269 D56 3.13809 -0.00009 0.00000 0.00067 0.00067 3.13876 D57 -0.01072 -0.00012 0.00000 0.00040 0.00038 -0.01033 D58 -0.01791 0.00016 0.00000 0.00534 0.00533 -0.01258 D59 3.11646 0.00013 0.00000 0.00507 0.00505 3.12151 D60 -3.13877 0.00018 0.00000 0.00170 0.00168 -3.13709 D61 0.00139 0.00013 0.00000 0.00053 0.00051 0.00191 D62 0.01723 -0.00009 0.00000 -0.00302 -0.00301 0.01421 D63 -3.12579 -0.00013 0.00000 -0.00418 -0.00418 -3.12997 D64 0.00786 -0.00014 0.00000 -0.00480 -0.00482 0.00304 D65 -3.13731 -0.00011 0.00000 -0.00310 -0.00313 -3.14044 D66 -3.12655 -0.00011 0.00000 -0.00456 -0.00457 -3.13112 D67 0.01147 -0.00008 0.00000 -0.00286 -0.00288 0.00858 D68 0.00340 0.00006 0.00000 0.00184 0.00183 0.00523 D69 -3.13964 -0.00007 0.00000 -0.00098 -0.00101 -3.14065 D70 -3.13461 0.00003 0.00000 0.00018 0.00016 -3.13445 D71 0.00553 -0.00009 0.00000 -0.00263 -0.00267 0.00286 D72 -0.00407 0.00001 0.00000 0.00044 0.00045 -0.00362 D73 3.13193 -0.00001 0.00000 0.00047 0.00049 3.13242 D74 3.13889 0.00012 0.00000 0.00305 0.00300 -3.14130 D75 -0.00830 0.00010 0.00000 0.00308 0.00304 -0.00526 D76 0.00090 0.00008 0.00000 0.00424 0.00426 0.00515 D77 3.14108 -0.00004 0.00000 0.00151 0.00149 -3.14062 D78 -0.00650 -0.00000 0.00000 0.00017 0.00017 -0.00633 D79 3.13652 0.00004 0.00000 0.00133 0.00133 3.13785 D80 3.14077 0.00002 0.00000 0.00017 0.00016 3.14093 D81 0.00060 0.00007 0.00000 0.00133 0.00132 0.00192 D82 3.14135 -0.00001 0.00000 -0.00161 -0.00161 3.13974 D83 -1.05888 -0.00144 0.00000 -0.01091 -0.01106 -1.06994 D84 1.05847 0.00144 0.00000 0.00765 0.00780 1.06627 Item Value Threshold Converged? Maximum Force 0.018216 0.000450 NO RMS Force 0.003112 0.000300 NO Maximum Displacement 0.145215 0.001800 NO RMS Displacement 0.034677 0.001200 NO Predicted change in Energy=-5.236537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019442 0.023272 0.047571 2 6 0 0.005154 0.002286 1.560309 3 6 0 1.292172 -0.009608 2.226757 4 6 0 2.456313 0.606005 1.698548 5 6 0 3.633718 0.662049 2.406397 6 6 0 3.710988 0.100483 3.690206 7 6 0 2.578441 -0.519208 4.245763 8 6 0 1.408637 -0.568274 3.527523 9 1 0 0.542350 -1.052151 3.964394 10 1 0 2.642608 -0.956729 5.231852 11 7 0 4.907580 0.155677 4.398308 12 8 0 5.897658 0.708235 3.879141 13 8 0 4.961783 -0.359489 5.559582 14 1 0 4.509315 1.133204 1.982178 15 1 0 2.428765 1.043798 0.709311 16 1 0 -0.640511 -0.792546 1.944115 17 6 0 -1.423351 0.131652 -0.519355 18 6 0 -2.333167 -0.918387 -0.407183 19 6 0 -3.623647 -0.826413 -0.921174 20 6 0 -4.032008 0.341645 -1.572843 21 6 0 -3.125100 1.398387 -1.700454 22 6 0 -1.843337 1.286861 -1.183458 23 1 0 -1.155232 2.117640 -1.296959 24 1 0 -3.440788 2.298972 -2.213192 25 8 0 -5.237872 0.537541 -2.099158 26 6 0 -6.203013 -0.497837 -2.000743 27 1 0 -7.096926 -0.119618 -2.490243 28 1 0 -5.866157 -1.404303 -2.510203 29 1 0 -6.430950 -0.729671 -0.957228 30 1 0 -4.298236 -1.663955 -0.811653 31 1 0 -2.033552 -1.835900 0.085490 32 1 0 0.550248 0.882502 -0.322403 33 8 0 0.633217 -1.184832 -0.439369 34 1 0 0.679278 -1.129964 -1.403120 35 1 0 -0.594615 1.095028 1.985484 36 8 0 -1.222568 2.158167 2.418321 37 1 0 -0.614599 2.532928 3.068111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513084 0.000000 3 C 2.543672 1.449383 0.000000 4 C 3.032271 2.528195 1.418876 0.000000 5 C 4.395189 3.783865 2.442587 1.374945 0.000000 6 C 5.214486 4.275431 2.829218 2.407584 1.403386 7 C 4.966699 3.755719 2.447563 2.787351 2.427395 8 C 3.807809 2.482989 1.420445 2.412821 2.778778 9 H 4.100444 2.679559 2.160673 3.398057 3.862952 10 H 5.909626 4.621266 3.428018 3.867955 3.403812 11 N 6.574343 5.666705 4.220678 3.674262 2.418024 12 O 7.082527 6.371574 4.945318 4.075327 2.701209 13 O 7.439178 6.379125 4.969525 4.702886 3.570696 14 H 5.048198 4.663091 3.422842 2.138505 1.081027 15 H 2.733696 2.771793 2.168905 1.082133 2.116068 16 H 2.155961 1.093594 2.104316 3.406842 4.538567 17 C 1.517929 2.526334 3.864602 4.493984 5.866455 18 C 2.539064 3.191616 4.572374 5.449495 6.783638 19 C 3.827626 4.473555 5.894228 6.773528 8.121429 20 C 4.339099 5.121570 6.550361 7.271189 8.642937 21 C 3.819901 4.730767 6.075996 6.582800 7.942924 22 C 2.537456 3.548987 4.810594 5.220777 6.578418 23 H 2.735719 3.739679 4.788689 4.929641 6.226366 24 H 4.689932 5.602552 6.887931 7.276238 8.606320 25 O 5.666120 6.416191 7.852030 8.580661 9.950911 26 C 6.534806 7.174437 8.619044 9.480883 10.841102 27 H 7.520086 8.176880 9.624923 10.456427 11.820948 28 H 6.539438 7.281473 8.696300 9.540358 10.894512 29 H 6.533297 6.949618 8.384681 9.371266 10.702729 30 H 4.679004 5.188615 6.574303 7.554983 8.870290 31 H 2.741276 3.116142 4.356697 5.359454 6.613949 32 H 1.095310 2.148607 2.800808 2.791734 4.123438 33 O 1.456910 2.408822 2.987239 3.331886 4.529057 34 H 1.980572 3.243200 3.847966 3.973888 5.143195 35 H 2.288011 1.317035 2.199636 3.103166 4.271234 36 O 3.409655 2.625130 3.325637 4.057270 5.081537 37 H 3.971933 3.010267 3.287573 3.875465 4.688949 6 7 8 9 10 6 C 0.000000 7 C 1.405462 0.000000 8 C 2.403023 1.373578 0.000000 9 H 3.382900 2.123409 1.084180 0.000000 10 H 2.153092 1.080700 2.139700 2.454921 0.000000 11 N 1.391505 2.429738 3.677631 4.549985 2.657506 12 O 2.277408 3.557841 4.680216 5.637868 3.898369 13 O 2.295784 2.726160 4.098499 4.749294 2.417163 14 H 2.149697 3.403316 3.859705 4.943862 4.291013 15 H 3.379301 3.869352 3.403198 4.306637 4.949869 16 H 4.773037 3.966605 2.599325 2.355436 4.649198 17 C 6.639488 6.256541 4.988714 5.036801 7.126918 18 C 7.372822 6.777400 5.441103 5.234231 7.520540 19 C 8.713256 8.078212 6.721713 6.424582 8.783089 20 C 9.365459 8.848462 7.512810 7.316311 9.619778 21 C 8.802037 8.459613 7.194044 7.179541 9.320401 22 C 7.484024 7.231214 6.017492 6.137007 8.143316 23 H 7.254022 7.184362 6.087954 6.372691 8.154796 24 H 9.530548 9.267759 8.043247 8.078240 10.150663 25 O 10.667232 10.122721 8.778294 8.526707 10.866393 26 C 11.446934 10.776513 9.407651 9.021642 11.435296 27 H 12.452204 11.796024 10.428778 10.044425 12.457528 28 H 11.507873 10.850700 9.490822 9.116653 11.512550 29 H 11.186899 10.405986 9.033171 8.541268 10.985705 30 H 9.355621 8.612584 7.252405 6.827606 9.230354 31 H 7.052893 6.349176 5.030222 4.721803 7.008884 32 H 5.167481 5.191002 4.202798 4.703144 6.213733 33 O 5.308304 5.116386 4.088722 4.406697 6.020998 34 H 6.053696 5.990803 5.015845 5.369824 6.921526 35 H 4.736393 4.216979 3.026133 3.133553 5.022770 36 O 5.494700 4.995553 3.948044 3.976357 5.705971 37 H 5.001449 4.571423 3.731219 3.872292 5.241075 11 12 13 14 15 11 N 0.000000 12 O 1.247040 0.000000 13 O 1.271570 2.199949 0.000000 14 H 2.636637 2.388841 3.902649 0.000000 15 H 4.532326 4.711013 5.648939 2.440671 0.000000 16 H 6.140318 6.981714 6.681679 5.498243 3.783828 17 C 8.016524 8.560162 8.829757 6.515926 4.144927 18 C 8.756413 9.421516 9.440919 7.532439 5.269984 19 C 10.101644 10.772809 10.766978 8.855203 6.541243 20 C 10.751997 11.333878 11.500058 9.285416 6.887876 21 C 10.161848 10.631009 11.008901 8.480353 6.064496 22 C 8.832359 9.267563 9.720530 7.099370 4.678943 23 H 8.546523 8.861247 9.516627 6.618833 4.245385 24 H 10.862821 11.262927 11.751026 9.064452 6.675937 25 O 12.053757 12.639985 12.786473 10.583939 8.180532 26 C 12.838232 13.507549 13.484447 11.544606 9.177615 27 H 13.843268 14.495296 14.500678 12.501078 10.115803 28 H 12.893194 13.552633 13.544642 11.587530 9.228445 29 H 12.570913 13.321134 13.130126 11.480410 9.187878 30 H 10.733210 11.471142 11.315574 9.654147 7.409305 31 H 8.411069 9.152514 9.004453 7.431159 5.347344 32 H 6.465270 6.802803 7.456669 4.587827 2.149250 33 O 6.593197 7.067359 7.443458 5.124579 3.083868 34 H 7.293008 7.649362 8.210523 5.590291 3.499758 35 H 6.080974 6.773858 6.764861 5.104074 3.282083 36 O 6.746037 7.411741 7.379180 5.839114 4.182674 37 H 6.157532 6.811517 6.757923 5.421529 4.128378 16 17 18 19 20 16 H 0.000000 17 C 2.745116 0.000000 18 C 2.899918 1.393890 0.000000 19 C 4.136439 2.433239 1.392115 0.000000 20 C 5.015738 2.821175 2.415057 1.398496 0.000000 21 C 4.925064 2.428078 2.768961 2.409474 1.398382 22 C 3.943658 1.397115 2.388651 2.775649 2.415644 23 H 4.386192 2.149583 3.375899 3.860277 3.392066 24 H 5.889162 3.411219 3.852257 3.386854 2.142596 25 O 6.265214 4.148626 3.663306 2.419450 1.330222 26 C 6.825700 5.043406 4.206186 2.815415 2.366663 27 H 7.861403 6.011405 5.260282 3.876236 3.232353 28 H 6.893661 5.105013 4.140147 2.808526 2.700200 29 H 6.476954 5.099967 4.138839 2.809201 2.698448 30 H 4.661820 3.402148 2.140319 1.080991 2.161647 31 H 2.546299 2.146961 1.083663 2.135611 3.389040 32 H 3.059542 2.120768 3.400658 4.549760 4.780502 33 O 2.730800 2.443153 2.978501 4.299011 5.037779 34 H 3.613817 2.606484 3.179856 4.340458 4.938689 35 H 1.888586 2.808756 3.577885 4.616886 5.004493 36 O 3.044728 3.574495 4.322278 5.081843 5.207888 37 H 3.510387 4.392051 5.190638 6.021124 6.165944 21 22 23 24 25 21 C 0.000000 22 C 1.386592 0.000000 23 H 2.135535 1.084696 0.000000 24 H 1.083334 2.153269 2.469034 0.000000 25 O 2.315994 3.594837 4.450638 2.518959 0.000000 26 C 3.627587 4.781200 5.728536 3.936644 1.418870 27 H 4.324755 5.593395 6.460106 4.392457 2.010196 28 H 4.003019 5.018535 6.005735 4.436765 2.081936 29 H 4.001208 5.016351 6.004648 4.437476 2.081650 30 H 3.397669 3.856434 4.941099 4.290026 2.717935 31 H 3.852491 3.376099 4.279379 4.935728 4.546820 32 H 3.958957 2.575689 2.320343 4.637870 6.064502 33 O 4.731628 3.577186 3.852315 5.646313 6.339649 34 H 4.577582 3.500411 3.731438 5.421140 6.186897 35 H 4.481240 3.411495 3.483455 5.213353 6.209261 36 O 4.600130 3.757305 3.716111 5.137240 6.257532 37 H 5.507177 4.597643 4.417984 5.994517 7.215046 26 27 28 29 30 26 C 0.000000 27 H 1.087079 0.000000 28 H 1.093025 1.779215 0.000000 29 H 1.092989 1.779276 1.784895 0.000000 30 H 2.530206 3.610444 2.326126 2.332927 0.000000 31 H 4.850483 5.934456 4.648952 4.652753 2.441971 32 H 7.094272 8.011432 7.154453 7.192999 5.498328 33 O 7.045843 8.068202 6.824836 7.097733 4.968641 34 H 6.937050 7.916564 6.644066 7.135432 5.040895 35 H 7.062673 7.986710 7.365257 6.786154 5.399331 36 O 7.168495 7.986888 7.651435 6.845523 5.873763 37 H 8.130756 8.941580 8.613840 7.789599 6.799675 31 32 33 34 35 31 H 0.000000 32 H 3.772547 0.000000 33 O 2.794822 2.072301 0.000000 34 H 3.173918 2.287928 0.966410 0.000000 35 H 3.777679 2.584999 3.547568 4.249238 0.000000 36 O 4.695995 3.504535 4.773465 5.388156 1.308410 37 H 5.476871 3.946689 5.261292 5.923073 1.800010 36 37 36 O 0.000000 37 H 0.965556 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.682531 0.865273 -0.261466 2 6 0 0.172666 -0.373444 -0.107709 3 6 0 1.613752 -0.222408 -0.141886 4 6 0 2.293510 0.936028 0.315457 5 6 0 3.666061 1.002523 0.361905 6 6 0 4.438580 -0.094166 -0.050380 7 6 0 3.800259 -1.258499 -0.511031 8 6 0 2.428318 -1.311282 -0.552372 9 1 0 1.946639 -2.213114 -0.913109 10 1 0 4.397641 -2.099098 -0.834202 11 7 0 5.827271 -0.017518 -0.006239 12 8 0 6.366818 1.029526 0.403271 13 8 0 6.512966 -1.019113 -0.385079 14 1 0 4.162478 1.897209 0.710796 15 1 0 1.724930 1.799269 0.635682 16 1 0 -0.154462 -1.154536 -0.799685 17 6 0 -2.166137 0.581728 -0.111051 18 6 0 -2.863583 -0.155129 -1.066845 19 6 0 -4.223391 -0.422726 -0.935326 20 6 0 -4.922913 0.056119 0.176954 21 6 0 -4.236408 0.805076 1.137811 22 6 0 -2.882223 1.062688 0.987961 23 1 0 -2.370533 1.648788 1.743756 24 1 0 -4.782126 1.182314 1.994255 25 8 0 -6.218897 -0.140508 0.403347 26 6 0 -6.970066 -0.894172 -0.535230 27 1 0 -7.985475 -0.925228 -0.148292 28 1 0 -6.970723 -0.416545 -1.518376 29 1 0 -6.584500 -1.912919 -0.625322 30 1 0 -4.726009 -0.999104 -1.699333 31 1 0 -2.342351 -0.526951 -1.941139 32 1 0 -0.411099 1.602470 0.501797 33 8 0 -0.407546 1.454522 -1.565213 34 1 0 -0.900879 2.283237 -1.626884 35 1 0 -0.092351 -0.898970 1.070498 36 8 0 -0.376661 -1.450370 2.222480 37 1 0 0.489120 -1.602306 2.622028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0665298 0.0971462 0.0965154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1557.6929189488 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.21D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.48D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998401 0.056521 0.000866 -0.000044 Ang= 6.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2699 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2722 359. Error on total polarization charges = 0.02385 SCF Done: E(RB3LYP) = -1012.41999459 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856940 0.001315753 -0.001218040 2 6 0.005686597 -0.009149630 -0.002276462 3 6 -0.001332090 0.000260875 -0.000138058 4 6 0.001049792 0.000570274 -0.000411467 5 6 -0.001062785 0.000845871 -0.002598999 6 6 -0.012826116 -0.000905737 -0.006924907 7 6 -0.001364016 -0.000575434 0.000250764 8 6 0.000368345 -0.000059853 0.001258557 9 1 0.000063755 0.000015907 -0.000044999 10 1 0.000003381 0.000066273 -0.000212618 11 7 0.013844053 -0.006738026 0.023925662 12 8 -0.000057981 -0.001736555 0.003879499 13 8 0.000956847 0.009148542 -0.019153708 14 1 -0.000435414 -0.000167604 0.000080184 15 1 0.000006521 -0.000026226 0.000064854 16 1 -0.001243978 0.001295959 0.000559365 17 6 0.000385235 -0.000745346 -0.000324284 18 6 0.000603548 0.000637118 0.000520178 19 6 -0.000701410 -0.000457596 -0.000135990 20 6 0.023455980 -0.002526350 0.009849834 21 6 0.001781142 0.000597563 0.000398053 22 6 0.000136680 -0.000281615 -0.000225205 23 1 0.000026353 0.000107602 -0.000001361 24 1 -0.000098517 0.000139120 -0.000095180 25 8 -0.021131786 0.005660670 -0.010281591 26 6 -0.004505905 -0.003091652 -0.000293509 27 1 -0.000317909 -0.000224317 -0.000018319 28 1 0.000148982 -0.000012879 -0.000073246 29 1 0.000080343 0.000058662 0.000116534 30 1 0.000209602 -0.000147372 0.000101220 31 1 -0.000046320 -0.000021926 0.000067415 32 1 -0.000175562 0.000314327 0.000482287 33 8 0.001228748 0.000147617 0.000120080 34 1 -0.000701987 -0.000202024 0.000041679 35 1 -0.003340989 0.006602771 0.003082544 36 8 0.000085645 -0.000397606 -0.000372067 37 1 0.000078156 -0.000317157 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.023925662 RMS 0.005180583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027847888 RMS 0.003020249 Search for a saddle point. Step number 4 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07931 -0.00255 0.00013 0.00129 0.00175 Eigenvalues --- 0.00297 0.00511 0.00804 0.00871 0.01240 Eigenvalues --- 0.01405 0.01606 0.01637 0.01685 0.01718 Eigenvalues --- 0.01787 0.01881 0.01991 0.02052 0.02142 Eigenvalues --- 0.02183 0.02282 0.02366 0.02531 0.02600 Eigenvalues --- 0.02678 0.02710 0.02752 0.02905 0.03887 Eigenvalues --- 0.04657 0.04952 0.05412 0.06125 0.07091 Eigenvalues --- 0.07327 0.08344 0.08417 0.08493 0.08941 Eigenvalues --- 0.09649 0.10069 0.10703 0.10716 0.11045 Eigenvalues --- 0.11179 0.11799 0.11889 0.12519 0.12588 Eigenvalues --- 0.14210 0.14949 0.15402 0.15493 0.16074 Eigenvalues --- 0.16729 0.17113 0.17213 0.17828 0.17965 Eigenvalues --- 0.19042 0.19296 0.19342 0.19719 0.20020 Eigenvalues --- 0.20361 0.21044 0.22819 0.24070 0.24692 Eigenvalues --- 0.24915 0.27607 0.28333 0.29419 0.30487 Eigenvalues --- 0.31401 0.31885 0.32904 0.33273 0.33471 Eigenvalues --- 0.33837 0.34553 0.34790 0.35072 0.35562 Eigenvalues --- 0.35782 0.35995 0.36032 0.36260 0.36366 Eigenvalues --- 0.36849 0.37301 0.39488 0.40615 0.41162 Eigenvalues --- 0.42294 0.43244 0.43537 0.44613 0.45899 Eigenvalues --- 0.48743 0.50432 0.51181 0.51608 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R15 R20 R5 1 0.66993 -0.66355 0.12992 -0.10664 0.08718 D7 D18 D1 D4 D17 1 -0.08196 -0.08161 -0.07949 -0.07199 -0.06480 RFO step: Lambda0=6.356552009D-06 Lambda=-7.60157160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.12853782 RMS(Int)= 0.01864045 Iteration 2 RMS(Cart)= 0.03084429 RMS(Int)= 0.00106612 Iteration 3 RMS(Cart)= 0.00111232 RMS(Int)= 0.00052500 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00052500 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85931 0.00100 0.00000 -0.00145 -0.00145 2.85787 R2 2.86847 0.00010 0.00000 -0.00704 -0.00704 2.86143 R3 2.06984 -0.00001 0.00000 0.00171 0.00171 2.07155 R4 2.75316 0.00022 0.00000 0.00946 0.00946 2.76262 R5 2.73894 -0.00072 0.00000 -0.04594 -0.04594 2.69299 R6 2.06659 -0.00001 0.00000 -0.00584 -0.00584 2.06076 R7 2.48884 0.00721 0.00000 0.15184 0.15184 2.64067 R8 2.68129 0.00090 0.00000 0.01376 0.01376 2.69504 R9 2.68425 0.00064 0.00000 0.01120 0.01120 2.69545 R10 2.59827 -0.00052 0.00000 -0.00925 -0.00925 2.58902 R11 2.04493 -0.00007 0.00000 -0.00096 -0.00096 2.04397 R12 2.65202 0.00245 0.00000 0.00928 0.00928 2.66129 R13 2.04284 -0.00046 0.00000 -0.00080 -0.00080 2.04204 R14 2.65594 0.00117 0.00000 0.00412 0.00412 2.66006 R15 2.62956 0.01711 0.00000 0.04234 0.04234 2.67191 R16 2.59569 -0.00068 0.00000 -0.00622 -0.00622 2.58947 R17 2.04223 -0.00022 0.00000 -0.00022 -0.00022 2.04200 R18 2.04880 -0.00008 0.00000 -0.00022 -0.00022 2.04858 R19 2.35656 -0.00243 0.00000 0.00914 0.00914 2.36570 R20 2.40292 -0.02116 0.00000 -0.07263 -0.07263 2.33029 R21 2.63407 -0.00025 0.00000 0.00103 0.00102 2.63509 R22 2.64016 0.00005 0.00000 0.00182 0.00182 2.64199 R23 2.63072 0.00091 0.00000 0.00172 0.00172 2.63243 R24 2.04783 0.00004 0.00000 0.00103 0.00103 2.04885 R25 2.64277 0.00074 0.00000 -0.00542 -0.00541 2.63736 R26 2.04278 -0.00001 0.00000 0.00050 0.00050 2.04328 R27 2.64256 0.00175 0.00000 -0.00333 -0.00332 2.63924 R28 2.51376 0.02785 0.00000 0.12373 0.12373 2.63748 R29 2.62028 0.00025 0.00000 0.00129 0.00129 2.62157 R30 2.04720 0.00019 0.00000 0.00057 0.00057 2.04778 R31 2.04978 0.00010 0.00000 0.00025 0.00025 2.05003 R32 2.68127 0.00549 0.00000 0.00590 0.00590 2.68718 R33 2.05428 0.00019 0.00000 0.00149 0.00149 2.05577 R34 2.06552 0.00009 0.00000 0.00075 0.00075 2.06626 R35 2.06545 0.00008 0.00000 0.00087 0.00087 2.06632 R36 1.82625 -0.00009 0.00000 0.00158 0.00158 1.82784 R37 2.47254 -0.00078 0.00000 -0.12491 -0.12491 2.34763 R38 1.82464 -0.00007 0.00000 -0.00000 -0.00000 1.82464 A1 1.97080 0.00070 0.00000 0.02024 0.02026 1.99106 A2 1.91785 -0.00012 0.00000 -0.01275 -0.01283 1.90502 A3 1.89164 -0.00059 0.00000 -0.00930 -0.00937 1.88227 A4 1.87432 -0.00018 0.00000 0.00349 0.00354 1.87786 A5 1.92698 -0.00004 0.00000 -0.00158 -0.00153 1.92545 A6 1.88031 0.00022 0.00000 -0.00096 -0.00107 1.87924 A7 2.06492 0.00010 0.00000 0.02789 0.02557 2.09049 A8 1.92982 0.00029 0.00000 0.04026 0.03558 1.96540 A9 1.87952 0.00011 0.00000 -0.05727 -0.05675 1.82277 A10 1.93577 0.00038 0.00000 0.04449 0.04182 1.97760 A11 1.83666 -0.00043 0.00000 -0.00992 -0.00909 1.82757 A12 1.79350 -0.00063 0.00000 -0.06906 -0.06805 1.72545 A13 2.15774 -0.00043 0.00000 -0.00441 -0.00441 2.15333 A14 2.09106 0.00015 0.00000 0.00589 0.00588 2.09694 A15 2.03117 0.00027 0.00000 -0.00202 -0.00203 2.02914 A16 2.12777 -0.00004 0.00000 -0.00128 -0.00128 2.12649 A17 2.08858 0.00003 0.00000 -0.00589 -0.00589 2.08269 A18 2.06682 0.00002 0.00000 0.00714 0.00714 2.07396 A19 2.09647 -0.00001 0.00000 0.00263 0.00262 2.09909 A20 2.10521 -0.00012 0.00000 0.00795 0.00795 2.11317 A21 2.08150 0.00013 0.00000 -0.01059 -0.01059 2.07091 A22 2.08710 -0.00059 0.00000 -0.00106 -0.00106 2.08604 A23 2.09092 0.00199 0.00000 0.00167 0.00167 2.09259 A24 2.10515 -0.00140 0.00000 -0.00060 -0.00060 2.10455 A25 2.08901 0.00034 0.00000 0.00156 0.00156 2.09057 A26 2.08442 -0.00018 0.00000 -0.00160 -0.00160 2.08282 A27 2.10973 -0.00016 0.00000 0.00006 0.00006 2.10979 A28 2.13485 0.00002 0.00000 0.00018 0.00017 2.13502 A29 2.07033 -0.00002 0.00000 -0.00398 -0.00399 2.06634 A30 2.07799 -0.00000 0.00000 0.00378 0.00377 2.08177 A31 2.08111 0.00392 0.00000 0.00577 0.00577 2.08689 A32 2.07753 0.00039 0.00000 0.00306 0.00306 2.08059 A33 2.12455 -0.00430 0.00000 -0.00884 -0.00884 2.11571 A34 2.11747 0.00026 0.00000 0.00386 0.00386 2.12132 A35 2.11134 -0.00007 0.00000 -0.00272 -0.00272 2.10861 A36 2.05434 -0.00019 0.00000 -0.00123 -0.00127 2.05307 A37 2.12420 0.00043 0.00000 0.00193 0.00191 2.12610 A38 2.08741 -0.00017 0.00000 0.00728 0.00729 2.09470 A39 2.07156 -0.00025 0.00000 -0.00921 -0.00919 2.06236 A40 2.09198 0.00015 0.00000 -0.00497 -0.00499 2.08700 A41 2.08276 -0.00035 0.00000 -0.00574 -0.00574 2.07702 A42 2.10844 0.00020 0.00000 0.01072 0.01072 2.11916 A43 2.07638 -0.00096 0.00000 0.00792 0.00791 2.08429 A44 2.17982 -0.00056 0.00000 -0.00720 -0.00721 2.17262 A45 2.02697 0.00152 0.00000 -0.00075 -0.00076 2.02622 A46 2.09983 0.00032 0.00000 -0.00383 -0.00383 2.09601 A47 2.07421 -0.00021 0.00000 0.00122 0.00121 2.07542 A48 2.10913 -0.00011 0.00000 0.00262 0.00262 2.11175 A49 2.11955 0.00025 0.00000 0.00029 0.00028 2.11983 A50 2.08557 -0.00009 0.00000 0.00001 0.00001 2.08558 A51 2.07807 -0.00017 0.00000 -0.00031 -0.00031 2.07776 A52 2.07341 0.00253 0.00000 -0.01327 -0.01327 2.06014 A53 1.84858 0.00062 0.00000 -0.00724 -0.00724 1.84134 A54 1.94250 -0.00028 0.00000 0.00590 0.00588 1.94838 A55 1.94213 -0.00025 0.00000 0.00581 0.00579 1.94792 A56 1.90931 -0.00007 0.00000 -0.00379 -0.00379 1.90552 A57 1.90945 -0.00007 0.00000 -0.00340 -0.00340 1.90605 A58 1.91067 0.00007 0.00000 0.00213 0.00209 1.91276 A59 1.88344 -0.00026 0.00000 -0.00376 -0.00376 1.87969 A60 1.80884 -0.00053 0.00000 -0.01658 -0.01658 1.79226 A61 3.15489 0.00006 0.00000 0.04746 0.04777 3.20265 A62 3.17197 0.00018 0.00000 0.00239 0.00244 3.17441 D1 -3.07172 0.00021 0.00000 -0.08221 -0.08161 3.12985 D2 0.95241 -0.00074 0.00000 -0.21391 -0.21472 0.73768 D3 -0.99450 -0.00020 0.00000 -0.12217 -0.12191 -1.11640 D4 -0.97964 0.00036 0.00000 -0.07329 -0.07277 -1.05241 D5 3.04449 -0.00058 0.00000 -0.20498 -0.20588 2.83861 D6 1.09759 -0.00005 0.00000 -0.11325 -0.11306 0.98453 D7 1.07088 0.00021 0.00000 -0.08702 -0.08639 0.98449 D8 -1.18818 -0.00073 0.00000 -0.21872 -0.21950 -1.40768 D9 -3.13508 -0.00020 0.00000 -0.12698 -0.12668 3.02142 D10 -1.20324 0.00044 0.00000 0.23800 0.23801 -0.96523 D11 1.94842 0.00042 0.00000 0.24850 0.24853 2.19695 D12 2.96301 0.00027 0.00000 0.23895 0.23889 -3.08128 D13 -0.16851 0.00025 0.00000 0.24945 0.24941 0.08089 D14 0.91749 0.00014 0.00000 0.23894 0.23896 1.15645 D15 -2.21403 0.00011 0.00000 0.24944 0.24947 -1.96456 D16 -3.06097 -0.00015 0.00000 -0.30492 -0.30492 2.91729 D17 1.05523 -0.00060 0.00000 -0.32293 -0.32292 0.73231 D18 -0.98658 -0.00049 0.00000 -0.32569 -0.32571 -1.31229 D19 0.54321 -0.00040 0.00000 -0.08025 -0.08069 0.46252 D20 -2.68774 -0.00043 0.00000 -0.08781 -0.08826 -2.77600 D21 2.79953 0.00050 0.00000 0.04988 0.05033 2.84986 D22 -0.43143 0.00047 0.00000 0.04232 0.04276 -0.38866 D23 -1.55625 -0.00027 0.00000 -0.01566 -0.01566 -1.57192 D24 1.49598 -0.00031 0.00000 -0.02322 -0.02323 1.47275 D25 -2.28235 -0.00005 0.00000 -0.04916 -0.04722 -2.32957 D26 -0.05640 -0.00009 0.00000 -0.05242 -0.05190 -0.10830 D27 1.96830 -0.00011 0.00000 -0.02986 -0.03231 1.93599 D28 3.05313 0.00003 0.00000 -0.00399 -0.00398 3.04916 D29 -0.09272 -0.00000 0.00000 -0.00919 -0.00916 -0.10188 D30 -0.00192 0.00006 0.00000 0.00295 0.00294 0.00102 D31 3.13541 0.00003 0.00000 -0.00225 -0.00225 3.13316 D32 -3.05646 -0.00002 0.00000 -0.00061 -0.00058 -3.05704 D33 0.08826 0.00004 0.00000 0.00733 0.00733 0.09559 D34 0.00210 -0.00008 0.00000 -0.00779 -0.00779 -0.00569 D35 -3.13637 -0.00002 0.00000 0.00014 0.00012 -3.13624 D36 0.00059 -0.00001 0.00000 0.00322 0.00322 0.00380 D37 3.13769 -0.00002 0.00000 0.00127 0.00126 3.13895 D38 -3.13680 0.00002 0.00000 0.00839 0.00841 -3.12838 D39 0.00031 0.00001 0.00000 0.00645 0.00645 0.00676 D40 0.00068 -0.00003 0.00000 -0.00490 -0.00490 -0.00422 D41 3.13659 -0.00002 0.00000 -0.00253 -0.00253 3.13406 D42 -3.13648 -0.00002 0.00000 -0.00303 -0.00303 -3.13951 D43 -0.00057 -0.00001 0.00000 -0.00066 -0.00067 -0.00124 D44 -0.00052 0.00001 0.00000 0.00021 0.00019 -0.00032 D45 3.13442 0.00001 0.00000 0.00207 0.00206 3.13648 D46 -3.13638 -0.00001 0.00000 -0.00219 -0.00220 -3.13858 D47 -0.00144 -0.00002 0.00000 -0.00033 -0.00033 -0.00178 D48 0.00199 0.00005 0.00000 0.00563 0.00563 0.00763 D49 -3.13983 -0.00006 0.00000 0.00406 0.00406 -3.13577 D50 3.13784 0.00006 0.00000 0.00803 0.00803 -3.13732 D51 -0.00399 -0.00005 0.00000 0.00645 0.00645 0.00247 D52 -0.00092 0.00005 0.00000 0.00631 0.00631 0.00539 D53 3.13752 -0.00001 0.00000 -0.00167 -0.00168 3.13585 D54 -3.13576 0.00005 0.00000 0.00443 0.00442 -3.13134 D55 0.00269 -0.00001 0.00000 -0.00355 -0.00357 -0.00088 D56 3.13876 0.00006 0.00000 0.02365 0.02368 -3.12074 D57 -0.01033 0.00002 0.00000 0.02397 0.02399 0.01366 D58 -0.01258 0.00008 0.00000 0.01347 0.01348 0.00090 D59 3.12151 0.00004 0.00000 0.01379 0.01379 3.13530 D60 -3.13709 -0.00002 0.00000 -0.01569 -0.01566 3.13044 D61 0.00191 -0.00002 0.00000 -0.02014 -0.02011 -0.01821 D62 0.01421 -0.00004 0.00000 -0.00558 -0.00557 0.00864 D63 -3.12997 -0.00004 0.00000 -0.01003 -0.01003 -3.14000 D64 0.00304 -0.00006 0.00000 -0.01303 -0.01302 -0.00998 D65 -3.14044 -0.00006 0.00000 -0.00860 -0.00862 3.13412 D66 -3.13112 -0.00003 0.00000 -0.01341 -0.01339 3.13868 D67 0.00858 -0.00003 0.00000 -0.00898 -0.00899 -0.00041 D68 0.00523 0.00000 0.00000 0.00436 0.00435 0.00958 D69 -3.14065 -0.00004 0.00000 -0.00347 -0.00347 3.13907 D70 -3.13445 0.00001 0.00000 -0.00012 -0.00014 -3.13459 D71 0.00286 -0.00003 0.00000 -0.00795 -0.00796 -0.00510 D72 -0.00362 0.00003 0.00000 0.00332 0.00330 -0.00032 D73 3.13242 0.00000 0.00000 0.00455 0.00455 3.13696 D74 -3.14130 0.00007 0.00000 0.01049 0.01050 -3.13080 D75 -0.00526 0.00004 0.00000 0.01172 0.01174 0.00648 D76 0.00515 -0.00002 0.00000 0.03700 0.03698 0.04213 D77 -3.14062 -0.00006 0.00000 0.02939 0.02941 -3.11120 D78 -0.00633 -0.00001 0.00000 -0.00270 -0.00268 -0.00901 D79 3.13785 -0.00001 0.00000 0.00173 0.00176 3.13960 D80 3.14093 0.00002 0.00000 -0.00395 -0.00394 3.13699 D81 0.00192 0.00002 0.00000 0.00048 0.00049 0.00241 D82 3.13974 -0.00000 0.00000 -0.01745 -0.01745 3.12229 D83 -1.06994 0.00013 0.00000 -0.02318 -0.02321 -1.09315 D84 1.06627 -0.00016 0.00000 -0.01214 -0.01211 1.05416 Item Value Threshold Converged? Maximum Force 0.027848 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.571890 0.001800 NO RMS Displacement 0.141814 0.001200 NO Predicted change in Energy=-7.241747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014907 0.207783 0.050755 2 6 0 0.033504 0.040703 1.553035 3 6 0 1.292344 -0.017510 2.218437 4 6 0 2.478040 0.589279 1.708678 5 6 0 3.646421 0.605812 2.423973 6 6 0 3.706814 0.010314 3.698740 7 6 0 2.556360 -0.597894 4.235387 8 6 0 1.390980 -0.604682 3.514600 9 1 0 0.511346 -1.080081 3.933449 10 1 0 2.607320 -1.058106 5.211740 11 7 0 4.919136 0.023913 4.426228 12 8 0 5.929558 0.574166 3.932812 13 8 0 4.959379 -0.506685 5.538646 14 1 0 4.538376 1.067002 2.024702 15 1 0 2.461143 1.042681 0.726818 16 1 0 -0.680928 -0.699009 1.915824 17 6 0 -1.415999 0.237585 -0.522709 18 6 0 -2.323138 -0.794684 -0.286166 19 6 0 -3.605193 -0.784936 -0.830919 20 6 0 -4.007122 0.288386 -1.627297 21 6 0 -3.112265 1.331618 -1.875202 22 6 0 -1.836144 1.297228 -1.332189 23 1 0 -1.154243 2.115654 -1.537238 24 1 0 -3.431496 2.158786 -2.498224 25 8 0 -5.263117 0.401815 -2.225273 26 6 0 -6.219718 -0.618802 -1.969691 27 1 0 -7.115134 -0.320047 -2.510457 28 1 0 -5.882386 -1.589905 -2.342159 29 1 0 -6.451838 -0.695361 -0.903912 30 1 0 -4.269307 -1.612597 -0.623438 31 1 0 -2.035834 -1.638364 0.331222 32 1 0 0.474971 1.149678 -0.222273 33 8 0 0.754935 -0.882200 -0.546298 34 1 0 0.558065 -0.896958 -1.493185 35 1 0 -0.578519 1.193713 2.051710 36 8 0 -1.195421 2.190596 2.462799 37 1 0 -0.622832 2.518553 3.167698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512317 0.000000 3 C 2.541359 1.425071 0.000000 4 C 3.018117 2.510163 1.426155 0.000000 5 C 4.381313 3.759129 2.443860 1.370049 0.000000 6 C 5.215170 4.254196 2.832267 2.409446 1.408296 7 C 4.977115 3.737328 2.450035 2.792807 2.432769 8 C 3.825551 2.471235 1.426373 2.422518 2.782405 9 H 4.124421 2.674110 2.163396 3.406501 3.866451 10 H 5.925733 4.606304 3.431015 3.873245 3.408812 11 N 6.597223 5.667886 4.246137 3.696440 2.442834 12 O 7.109238 6.380547 4.979249 4.106091 2.736844 13 O 7.441165 6.359951 4.970938 4.693275 3.558469 14 H 5.036577 4.644312 3.427889 2.138475 1.080601 15 H 2.699063 2.753185 2.171410 1.081623 2.115672 16 H 2.178150 1.090506 2.109460 3.417847 4.548266 17 C 1.514202 2.539396 3.861874 4.501812 5.869124 18 C 2.538974 3.103915 4.466402 5.380154 6.703869 19 C 3.827923 4.427756 5.820084 6.733776 8.069349 20 C 4.331298 5.148059 6.554967 7.299082 8.665464 21 C 3.816536 4.828574 6.162679 6.681824 8.042980 22 C 2.533047 3.660458 4.911508 5.325434 6.681715 23 H 2.731260 3.907166 4.963997 5.104828 6.404466 24 H 4.687941 5.736305 7.021240 7.421859 8.759946 25 O 5.723780 6.516149 7.930729 8.685426 10.051714 26 C 6.577623 7.207449 8.621661 9.520548 10.869436 27 H 7.566481 8.230742 9.650889 10.519361 11.875052 28 H 6.586732 7.268367 8.645705 9.542266 10.878205 29 H 6.569714 6.974097 8.377404 9.392478 10.711802 30 H 4.676349 5.097510 6.446124 7.470857 8.767371 31 H 2.751557 2.931595 4.155179 5.218700 6.457859 32 H 1.096217 2.139261 2.826215 2.838116 4.166113 33 O 1.461914 2.404040 2.946227 3.196757 4.404245 34 H 1.983053 3.230143 3.884421 4.018349 5.209643 35 H 2.300768 1.397384 2.234947 3.134575 4.281859 36 O 3.338130 2.638175 3.335329 4.077650 5.094750 37 H 3.927412 3.029465 3.316717 3.932714 4.736900 6 7 8 9 10 6 C 0.000000 7 C 1.407641 0.000000 8 C 2.403168 1.370289 0.000000 9 H 3.384533 2.122675 1.084063 0.000000 10 H 2.153968 1.080582 2.136671 2.455121 0.000000 11 N 1.413913 2.450669 3.697849 4.570585 2.670634 12 O 2.305062 3.583817 4.707789 5.665117 3.916278 13 O 2.285052 2.735198 4.103638 4.763448 2.437850 14 H 2.147205 3.404026 3.862697 4.946741 4.289787 15 H 3.383754 3.874352 3.410393 4.311648 4.954714 16 H 4.788968 3.983797 2.618738 2.374352 4.669539 17 C 6.641950 6.254369 4.988828 5.030730 7.123890 18 C 7.272401 6.655273 5.317574 5.091257 7.389572 19 C 8.638037 7.979171 6.624029 6.303349 8.670851 20 C 9.378103 8.845103 7.508407 7.294598 9.609179 21 C 8.905870 8.555444 7.285495 7.258601 9.415370 22 C 7.595444 7.340536 6.125598 6.236125 8.253179 23 H 7.448342 7.379371 6.276898 6.550979 8.352892 24 H 9.694007 9.423121 8.188228 8.209913 10.308212 25 O 10.756713 10.192338 8.845121 8.571481 10.926312 26 C 11.448272 10.748161 9.380851 8.964768 11.387824 27 H 12.481099 11.794973 10.427670 10.013230 12.437973 28 H 11.445782 10.745261 9.390108 8.973460 11.376261 29 H 11.174999 10.371573 9.002292 8.487285 10.936230 30 H 9.215941 8.439640 7.083649 6.625967 9.035749 31 H 6.858303 6.116643 4.790140 4.447004 6.761289 32 H 5.207428 5.220816 4.228602 4.716267 6.240971 33 O 5.246953 5.117663 4.119764 4.490726 6.051220 34 H 6.139531 6.074468 5.084986 5.429924 7.012947 35 H 4.741015 4.219688 3.041907 3.146250 5.020563 36 O 5.505732 4.999360 3.950865 3.971548 5.707151 37 H 5.031809 4.578150 3.732342 3.850052 5.234929 11 12 13 14 15 11 N 0.000000 12 O 1.251874 0.000000 13 O 1.233137 2.165222 0.000000 14 H 2.645816 2.412294 3.873182 0.000000 15 H 4.556890 4.746346 5.638741 2.449487 0.000000 16 H 6.179440 7.027642 6.706333 5.511061 3.784156 17 C 8.041864 8.597800 8.828330 6.529304 4.152316 18 C 8.679130 9.369126 9.329868 7.475718 5.224117 19 C 10.047687 10.744849 10.677110 8.826209 6.524352 20 C 10.788568 11.390088 11.505695 9.325711 6.924542 21 C 10.291818 10.773177 11.112873 8.591367 6.157668 22 C 8.967413 9.410057 9.830646 7.208066 4.771895 23 H 8.764944 9.081733 9.711909 6.796543 4.398664 24 H 11.056165 11.467283 11.920688 9.228635 6.809537 25 O 12.168137 12.776059 12.868692 10.703925 8.293959 26 C 12.860596 13.559780 13.466993 11.598866 9.240619 27 H 13.894588 14.576671 14.512641 12.581568 10.200101 28 H 12.848671 13.549188 13.447094 11.606934 9.271657 29 H 12.578824 13.353074 13.105649 11.509453 9.226121 30 H 10.611540 11.382363 11.151814 9.579571 7.360208 31 H 8.240379 9.017439 8.793803 7.308017 5.250457 32 H 6.528898 6.881022 7.486097 4.644027 2.203884 33 O 6.548865 6.997153 7.405734 4.972309 2.870042 34 H 7.409885 7.775512 8.304849 5.663527 3.508891 35 H 6.101720 6.802753 6.761538 5.118534 3.319291 36 O 6.777712 7.452457 7.390380 5.859251 4.207351 37 H 6.206491 6.877489 6.777502 5.481925 4.200833 16 17 18 19 20 16 H 0.000000 17 C 2.713665 0.000000 18 C 2.748593 1.394430 0.000000 19 C 4.012892 2.435798 1.393024 0.000000 20 C 4.959054 2.817200 2.409871 1.395631 0.000000 21 C 4.940316 2.429705 2.769282 2.411081 1.396625 22 C 3.983600 1.398078 2.389022 2.777808 2.412053 23 H 4.479954 2.150565 3.376621 3.862573 3.389092 24 H 5.934343 3.414074 3.852875 3.387562 2.142021 25 O 6.273511 4.210227 3.719573 2.470083 1.395695 26 C 6.766228 5.089486 4.248356 2.856596 2.415740 27 H 7.818860 6.061537 5.304336 3.918757 3.287841 28 H 6.780802 5.157396 4.186613 2.849110 2.748749 29 H 6.422953 5.135697 4.175841 2.848989 2.732705 30 H 4.489872 3.402159 2.137828 1.081258 2.165689 31 H 2.286726 2.152342 1.084207 2.131149 3.381440 32 H 3.053721 2.120836 3.407938 4.556416 4.775467 33 O 2.856099 2.442832 3.090284 4.370490 5.021556 34 H 3.632578 2.475064 3.125490 4.217092 4.718471 35 H 1.900356 2.871094 3.530309 4.624430 5.109797 36 O 2.985582 3.574376 4.211941 5.050680 5.315351 37 H 3.453009 4.410332 5.079150 5.983014 6.278459 21 22 23 24 25 21 C 0.000000 22 C 1.387275 0.000000 23 H 2.136067 1.084829 0.000000 24 H 1.083638 2.155706 2.472092 0.000000 25 O 2.369230 3.652877 4.504829 2.552702 0.000000 26 C 3.670059 4.826313 5.772634 3.970960 1.421993 27 H 4.376586 5.645497 6.512451 4.440039 2.008079 28 H 4.053014 5.072244 6.060891 4.481507 2.089044 29 H 4.025519 5.045639 6.030541 4.450893 2.088743 30 H 3.402068 3.858717 4.943532 4.294191 2.758874 31 H 3.853285 3.380016 4.284973 4.936798 4.594926 32 H 3.953927 2.568061 2.305771 4.632358 6.123477 33 O 4.649969 3.475805 3.689722 5.530264 6.378448 34 H 4.310895 3.251555 3.465511 5.124868 6.009070 35 H 4.675417 3.611524 3.749930 5.456440 6.392585 36 O 4.819792 3.951021 4.000951 5.441764 6.459404 37 H 5.747777 4.817960 4.751963 6.334090 7.422733 26 27 28 29 30 26 C 0.000000 27 H 1.087866 0.000000 28 H 1.093420 1.777789 0.000000 29 H 1.093447 1.778148 1.786908 0.000000 30 H 2.569850 3.651063 2.357232 2.383995 0.000000 31 H 4.882478 5.967611 4.684579 4.681443 2.429082 32 H 7.141418 8.062603 7.239836 7.200659 5.504478 33 O 7.123286 8.130923 6.912307 7.218059 5.077641 34 H 6.800204 7.761807 6.533020 7.037516 4.957028 35 H 7.161005 8.113703 7.428702 6.841066 5.352916 36 O 7.265207 8.128936 7.703730 6.877020 5.782552 37 H 8.219543 9.080148 8.654529 7.802856 6.688489 31 32 33 34 35 31 H 0.000000 32 H 3.792582 0.000000 33 O 3.021624 2.076512 0.000000 34 H 3.256755 2.410568 0.967249 0.000000 35 H 3.620014 2.506547 3.582898 4.269544 0.000000 36 O 4.462157 3.329164 4.722354 5.315779 1.242311 37 H 5.227057 3.817185 5.220836 5.897801 1.732800 36 37 36 O 0.000000 37 H 0.965555 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.683501 0.850172 -0.217624 2 6 0 0.191686 -0.363600 0.001259 3 6 0 1.608496 -0.240174 -0.089545 4 6 0 2.307827 0.976799 0.163101 5 6 0 3.676592 1.035551 0.171131 6 6 0 4.438291 -0.122389 -0.078441 7 6 0 3.783206 -1.342379 -0.331307 8 6 0 2.413824 -1.392225 -0.331959 9 1 0 1.917752 -2.334931 -0.532980 10 1 0 4.370536 -2.228012 -0.527148 11 7 0 5.850393 -0.050875 -0.077275 12 8 0 6.413375 1.042992 0.154449 13 8 0 6.504793 -1.071285 -0.303441 14 1 0 4.193874 1.964974 0.361630 15 1 0 1.745820 1.882780 0.345459 16 1 0 -0.196347 -1.254869 -0.492981 17 6 0 -2.167419 0.569913 -0.106946 18 6 0 -2.783889 -0.412805 -0.880681 19 6 0 -4.152725 -0.658760 -0.801236 20 6 0 -4.936137 0.085147 0.082311 21 6 0 -4.336261 1.073680 0.865580 22 6 0 -2.973164 1.310357 0.763191 23 1 0 -2.525158 2.083558 1.378257 24 1 0 -4.953044 1.649297 1.545664 25 8 0 -6.313519 -0.073293 0.242561 26 6 0 -6.960641 -1.093753 -0.507077 27 1 0 -8.007561 -1.049767 -0.214712 28 1 0 -6.880386 -0.916032 -1.582968 29 1 0 -6.561670 -2.083379 -0.268144 30 1 0 -4.584525 -1.427265 -1.427388 31 1 0 -2.196682 -1.005926 -1.572706 32 1 0 -0.433763 1.612936 0.529045 33 8 0 -0.367353 1.398730 -1.535321 34 1 0 -1.056568 2.038967 -1.760377 35 1 0 -0.048205 -0.731427 1.327847 36 8 0 -0.339741 -1.080115 2.484031 37 1 0 0.525624 -1.234226 2.883645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0600168 0.0968227 0.0955875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.5850656338 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.17D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.14D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997047 0.076788 0.000891 -0.000639 Ang= 8.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1549 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 9.66D-15 for 1801 1693. Error on total polarization charges = 0.02360 SCF Done: E(RB3LYP) = -1012.42274415 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002746911 0.000217660 0.003498682 2 6 -0.001891352 -0.006666413 -0.006212227 3 6 0.001760441 0.002722579 0.002089089 4 6 -0.000987814 -0.000417464 -0.000513287 5 6 0.002060471 -0.000723745 0.002694805 6 6 -0.000579670 0.001839106 -0.003669181 7 6 0.001816043 0.000211750 0.000727737 8 6 -0.000134445 -0.000722278 -0.000614089 9 1 -0.000017864 0.000036891 0.000293031 10 1 -0.000161538 -0.000179207 0.000256637 11 7 0.000004874 0.005851459 -0.011826809 12 8 -0.000656406 0.000684526 -0.002007374 13 8 -0.000001518 -0.007808540 0.016079050 14 1 -0.000208812 0.000266141 -0.000777637 15 1 0.000275308 0.000131074 -0.000068536 16 1 0.000575390 -0.000384342 0.000747982 17 6 -0.001185832 0.000176556 0.001126766 18 6 -0.000384490 -0.000914188 -0.000486553 19 6 -0.001346829 0.000231442 -0.000082012 20 6 -0.012800582 0.000670562 -0.006939453 21 6 -0.002819404 -0.000397736 -0.001102767 22 6 0.000410722 0.000017185 0.000444004 23 1 -0.000068204 -0.000096080 -0.000005361 24 1 0.000332208 -0.000006893 0.000154741 25 8 0.019096465 0.001030424 0.007964078 26 6 -0.002030246 -0.001533607 0.000001724 27 1 -0.000363459 -0.000452394 0.000104637 28 1 0.000373866 0.000121078 0.000188651 29 1 0.000487615 0.000045466 0.000012741 30 1 -0.000553207 0.000453227 -0.000318581 31 1 0.000312432 0.000359215 -0.000462610 32 1 0.000112570 -0.000461924 -0.001287453 33 8 -0.001900506 -0.001262097 -0.003642486 34 1 0.001162622 0.000430312 0.000394242 35 1 -0.010030615 0.016194262 0.007054483 36 8 0.006875219 -0.009911408 -0.003836088 37 1 -0.000280361 0.000247400 0.000019424 ------------------------------------------------------------------- Cartesian Forces: Max 0.019096465 RMS 0.004156795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019411461 RMS 0.002376690 Search for a saddle point. Step number 5 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08086 0.00002 0.00021 0.00129 0.00222 Eigenvalues --- 0.00307 0.00519 0.00804 0.00871 0.01240 Eigenvalues --- 0.01405 0.01610 0.01657 0.01686 0.01718 Eigenvalues --- 0.01787 0.01882 0.01995 0.02052 0.02141 Eigenvalues --- 0.02183 0.02292 0.02388 0.02532 0.02600 Eigenvalues --- 0.02677 0.02710 0.02752 0.02906 0.03891 Eigenvalues --- 0.04656 0.04946 0.05412 0.06123 0.07091 Eigenvalues --- 0.07343 0.08361 0.08417 0.08493 0.08902 Eigenvalues --- 0.09778 0.10066 0.10704 0.10716 0.11048 Eigenvalues --- 0.11183 0.11800 0.11887 0.12519 0.12587 Eigenvalues --- 0.14210 0.14927 0.15400 0.15507 0.16128 Eigenvalues --- 0.16725 0.17105 0.17259 0.17824 0.17962 Eigenvalues --- 0.19046 0.19296 0.19341 0.19717 0.20029 Eigenvalues --- 0.20380 0.21039 0.23007 0.24072 0.24711 Eigenvalues --- 0.24912 0.27605 0.28332 0.29444 0.30485 Eigenvalues --- 0.31401 0.31910 0.32903 0.33307 0.33471 Eigenvalues --- 0.33837 0.34561 0.34789 0.35074 0.35562 Eigenvalues --- 0.35785 0.35995 0.36033 0.36262 0.36369 Eigenvalues --- 0.37113 0.37442 0.39489 0.40614 0.41201 Eigenvalues --- 0.42447 0.43267 0.43537 0.44614 0.45958 Eigenvalues --- 0.48753 0.50498 0.51181 0.51635 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R15 R20 R5 1 0.68103 -0.67544 0.12620 -0.10123 0.09274 D7 D1 A11 D4 D19 1 -0.06220 -0.06096 0.05674 -0.05502 0.05487 RFO step: Lambda0=3.384800945D-03 Lambda=-3.40210116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03605448 RMS(Int)= 0.00043380 Iteration 2 RMS(Cart)= 0.00089081 RMS(Int)= 0.00013704 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 0.00021 0.00000 0.00197 0.00197 2.85983 R2 2.86143 0.00027 0.00000 0.00264 0.00264 2.86407 R3 2.07155 -0.00003 0.00000 -0.00028 -0.00028 2.07126 R4 2.76262 0.00156 0.00000 0.00595 0.00595 2.76856 R5 2.69299 0.00397 0.00000 0.05177 0.05177 2.74476 R6 2.06076 0.00013 0.00000 0.00263 0.00263 2.06339 R7 2.64067 0.00805 0.00000 -0.13424 -0.13424 2.50643 R8 2.69504 0.00060 0.00000 -0.01043 -0.01044 2.68460 R9 2.69545 0.00052 0.00000 -0.01017 -0.01018 2.68527 R10 2.58902 0.00189 0.00000 0.01401 0.01401 2.60302 R11 2.04397 0.00011 0.00000 0.00049 0.00049 2.04446 R12 2.66129 -0.00116 0.00000 -0.01396 -0.01395 2.64734 R13 2.04204 0.00023 0.00000 -0.00006 -0.00006 2.04198 R14 2.66006 -0.00069 0.00000 -0.01297 -0.01296 2.64710 R15 2.67191 0.00058 0.00000 0.07974 0.07974 2.75165 R16 2.58947 0.00083 0.00000 0.01023 0.01022 2.59970 R17 2.04200 0.00030 0.00000 0.00042 0.00042 2.04242 R18 2.04858 0.00011 0.00000 0.00008 0.00008 2.04866 R19 2.36570 0.00056 0.00000 -0.02360 -0.02360 2.34210 R20 2.33029 0.01786 0.00000 0.01681 0.01681 2.34710 R21 2.63509 0.00040 0.00000 0.00011 0.00011 2.63520 R22 2.64199 -0.00010 0.00000 0.00026 0.00026 2.64224 R23 2.63243 -0.00018 0.00000 -0.00049 -0.00049 2.63194 R24 2.04885 -0.00046 0.00000 -0.00080 -0.00080 2.04805 R25 2.63736 -0.00160 0.00000 0.00352 0.00352 2.64088 R26 2.04328 -0.00007 0.00000 -0.00041 -0.00041 2.04287 R27 2.63924 -0.00220 0.00000 0.00215 0.00215 2.64139 R28 2.63748 -0.01941 0.00000 -0.08307 -0.08307 2.55441 R29 2.62157 -0.00014 0.00000 -0.00051 -0.00050 2.62107 R30 2.04778 -0.00019 0.00000 -0.00015 -0.00015 2.04763 R31 2.05003 -0.00011 0.00000 0.00008 0.00008 2.05011 R32 2.68718 0.00239 0.00000 0.01952 0.01952 2.70670 R33 2.05577 0.00012 0.00000 -0.00097 -0.00097 2.05479 R34 2.06626 -0.00006 0.00000 -0.00117 -0.00117 2.06510 R35 2.06632 -0.00009 0.00000 -0.00131 -0.00131 2.06500 R36 1.82784 -0.00063 0.00000 -0.00203 -0.00203 1.82581 R37 2.34763 -0.01229 0.00000 0.12324 0.12324 2.47087 R38 1.82464 -0.00007 0.00000 -0.00015 -0.00015 1.82449 A1 1.99106 -0.00166 0.00000 -0.00391 -0.00389 1.98718 A2 1.90502 0.00007 0.00000 0.00189 0.00186 1.90687 A3 1.88227 0.00372 0.00000 0.02070 0.02069 1.90296 A4 1.87786 0.00038 0.00000 -0.00505 -0.00509 1.87277 A5 1.92545 -0.00166 0.00000 -0.00938 -0.00940 1.91605 A6 1.87924 -0.00088 0.00000 -0.00449 -0.00460 1.87464 A7 2.09049 0.00092 0.00000 -0.01752 -0.01798 2.07251 A8 1.96540 0.00022 0.00000 -0.00390 -0.00526 1.96013 A9 1.82277 0.00015 0.00000 0.02189 0.02189 1.84466 A10 1.97760 -0.00054 0.00000 -0.02602 -0.02663 1.95097 A11 1.82757 -0.00120 0.00000 0.00123 0.00155 1.82913 A12 1.72545 0.00021 0.00000 0.04544 0.04545 1.77090 A13 2.15333 0.00111 0.00000 -0.00013 -0.00011 2.15321 A14 2.09694 -0.00023 0.00000 -0.00382 -0.00380 2.09314 A15 2.02914 -0.00086 0.00000 0.00407 0.00404 2.03317 A16 2.12649 0.00030 0.00000 0.00086 0.00084 2.12734 A17 2.08269 0.00015 0.00000 0.00391 0.00392 2.08662 A18 2.07396 -0.00045 0.00000 -0.00476 -0.00475 2.06921 A19 2.09909 -0.00028 0.00000 -0.01141 -0.01139 2.08770 A20 2.11317 -0.00069 0.00000 -0.00282 -0.00283 2.11034 A21 2.07091 0.00097 0.00000 0.01423 0.01423 2.08514 A22 2.08604 0.00045 0.00000 0.01567 0.01570 2.10174 A23 2.09259 0.00139 0.00000 0.00220 0.00219 2.09478 A24 2.10455 -0.00185 0.00000 -0.01788 -0.01789 2.08665 A25 2.09057 0.00011 0.00000 -0.00787 -0.00786 2.08271 A26 2.08282 0.00013 0.00000 0.00683 0.00683 2.08965 A27 2.10979 -0.00024 0.00000 0.00103 0.00103 2.11082 A28 2.13502 0.00028 0.00000 -0.00129 -0.00131 2.13371 A29 2.06634 0.00009 0.00000 0.00456 0.00456 2.07091 A30 2.08177 -0.00037 0.00000 -0.00322 -0.00321 2.07855 A31 2.08689 -0.00292 0.00000 -0.01045 -0.01045 2.07643 A32 2.08059 0.00077 0.00000 -0.00185 -0.00185 2.07874 A33 2.11571 0.00216 0.00000 0.01230 0.01230 2.12801 A34 2.12132 0.00100 0.00000 0.00581 0.00580 2.12712 A35 2.10861 -0.00133 0.00000 -0.00450 -0.00452 2.10410 A36 2.05307 0.00033 0.00000 -0.00148 -0.00150 2.05158 A37 2.12610 -0.00063 0.00000 -0.00032 -0.00032 2.12579 A38 2.09470 -0.00006 0.00000 -0.00194 -0.00194 2.09275 A39 2.06236 0.00069 0.00000 0.00226 0.00226 2.06463 A40 2.08700 -0.00078 0.00000 0.00384 0.00384 2.09084 A41 2.07702 0.00117 0.00000 0.00188 0.00188 2.07890 A42 2.11916 -0.00039 0.00000 -0.00572 -0.00572 2.11345 A43 2.08429 0.00226 0.00000 -0.00580 -0.00580 2.07849 A44 2.17262 -0.00132 0.00000 0.00568 0.00568 2.17830 A45 2.02622 -0.00093 0.00000 0.00018 0.00017 2.02639 A46 2.09601 -0.00110 0.00000 0.00240 0.00240 2.09841 A47 2.07542 0.00087 0.00000 -0.00060 -0.00061 2.07481 A48 2.11175 0.00023 0.00000 -0.00179 -0.00179 2.10996 A49 2.11983 -0.00008 0.00000 0.00140 0.00140 2.12123 A50 2.08558 0.00005 0.00000 -0.00110 -0.00110 2.08448 A51 2.07776 0.00003 0.00000 -0.00030 -0.00030 2.07747 A52 2.06014 -0.00232 0.00000 0.00810 0.00810 2.06824 A53 1.84134 0.00127 0.00000 0.00449 0.00449 1.84584 A54 1.94838 -0.00062 0.00000 -0.00854 -0.00857 1.93981 A55 1.94792 -0.00070 0.00000 -0.00840 -0.00842 1.93949 A56 1.90552 0.00006 0.00000 0.00549 0.00550 1.91101 A57 1.90605 0.00011 0.00000 0.00518 0.00518 1.91123 A58 1.91276 -0.00004 0.00000 0.00242 0.00237 1.91513 A59 1.87969 0.00062 0.00000 -0.00005 -0.00005 1.87964 A60 1.79226 0.00067 0.00000 0.01308 0.01308 1.80534 A61 3.20265 -0.00055 0.00000 -0.01303 -0.01295 3.18971 A62 3.17441 -0.00052 0.00000 -0.00684 -0.00680 3.16762 D1 3.12985 0.00094 0.00000 -0.00399 -0.00390 3.12595 D2 0.73768 0.00044 0.00000 0.06628 0.06626 0.80394 D3 -1.11640 0.00005 0.00000 0.00435 0.00430 -1.11210 D4 -1.05241 0.00038 0.00000 -0.01171 -0.01165 -1.06405 D5 2.83861 -0.00011 0.00000 0.05857 0.05852 2.89713 D6 0.98453 -0.00051 0.00000 -0.00336 -0.00344 0.98108 D7 0.98449 0.00142 0.00000 -0.00463 -0.00453 0.97996 D8 -1.40768 0.00093 0.00000 0.06564 0.06563 -1.34205 D9 3.02142 0.00053 0.00000 0.00372 0.00367 3.02509 D10 -0.96523 -0.00141 0.00000 0.01200 0.01201 -0.95322 D11 2.19695 -0.00121 0.00000 0.02228 0.02230 2.21924 D12 -3.08128 -0.00072 0.00000 0.01573 0.01573 -3.06555 D13 0.08089 -0.00052 0.00000 0.02601 0.02603 0.10692 D14 1.15645 0.00102 0.00000 0.02917 0.02915 1.18560 D15 -1.96456 0.00122 0.00000 0.03946 0.03944 -1.92512 D16 2.91729 -0.00011 0.00000 0.02386 0.02384 2.94114 D17 0.73231 0.00052 0.00000 0.02082 0.02086 0.75317 D18 -1.31229 0.00148 0.00000 0.03463 0.03460 -1.27769 D19 0.46252 -0.00040 0.00000 0.03973 0.03948 0.50201 D20 -2.77600 -0.00021 0.00000 0.04151 0.04125 -2.73474 D21 2.84986 0.00040 0.00000 -0.02222 -0.02189 2.82797 D22 -0.38866 0.00059 0.00000 -0.02044 -0.02012 -0.40878 D23 -1.57192 -0.00021 0.00000 0.02070 0.02063 -1.55129 D24 1.47275 -0.00002 0.00000 0.02248 0.02240 1.49514 D25 -2.32957 0.00005 0.00000 -0.00483 -0.00434 -2.33392 D26 -0.10830 0.00038 0.00000 -0.01385 -0.01388 -0.12219 D27 1.93599 -0.00044 0.00000 -0.02352 -0.02398 1.91201 D28 3.04916 0.00007 0.00000 -0.00275 -0.00275 3.04641 D29 -0.10188 0.00009 0.00000 -0.00092 -0.00091 -0.10280 D30 0.00102 -0.00014 0.00000 -0.00407 -0.00407 -0.00305 D31 3.13316 -0.00012 0.00000 -0.00223 -0.00223 3.13093 D32 -3.05704 -0.00007 0.00000 0.00479 0.00480 -3.05224 D33 0.09559 -0.00023 0.00000 -0.00046 -0.00047 0.09512 D34 -0.00569 0.00021 0.00000 0.00626 0.00626 0.00058 D35 -3.13624 0.00005 0.00000 0.00100 0.00099 -3.13525 D36 0.00380 -0.00001 0.00000 -0.00026 -0.00026 0.00355 D37 3.13895 0.00002 0.00000 0.00090 0.00089 3.13984 D38 -3.12838 -0.00004 0.00000 -0.00213 -0.00212 -3.13050 D39 0.00676 -0.00001 0.00000 -0.00097 -0.00097 0.00579 D40 -0.00422 0.00010 0.00000 0.00270 0.00270 -0.00152 D41 3.13406 0.00004 0.00000 0.00029 0.00026 3.13432 D42 -3.13951 0.00008 0.00000 0.00162 0.00163 -3.13788 D43 -0.00124 0.00001 0.00000 -0.00079 -0.00081 -0.00205 D44 -0.00032 -0.00003 0.00000 -0.00055 -0.00056 -0.00088 D45 3.13648 -0.00005 0.00000 -0.00097 -0.00098 3.13549 D46 -3.13858 0.00003 0.00000 0.00184 0.00183 -3.13675 D47 -0.00178 0.00001 0.00000 0.00141 0.00140 -0.00037 D48 0.00763 -0.00006 0.00000 -0.00264 -0.00265 0.00497 D49 -3.13577 -0.00000 0.00000 -0.00302 -0.00303 -3.13880 D50 -3.13732 -0.00012 0.00000 -0.00501 -0.00500 3.14086 D51 0.00247 -0.00006 0.00000 -0.00539 -0.00538 -0.00291 D52 0.00539 -0.00012 0.00000 -0.00406 -0.00406 0.00133 D53 3.13585 0.00004 0.00000 0.00129 0.00128 3.13713 D54 -3.13134 -0.00010 0.00000 -0.00364 -0.00365 -3.13498 D55 -0.00088 0.00006 0.00000 0.00171 0.00170 0.00082 D56 -3.12074 0.00001 0.00000 0.00519 0.00521 -3.11553 D57 0.01366 0.00003 0.00000 0.00502 0.00504 0.01870 D58 0.00090 -0.00020 0.00000 -0.00482 -0.00482 -0.00392 D59 3.13530 -0.00018 0.00000 -0.00499 -0.00499 3.13031 D60 3.13044 -0.00014 0.00000 -0.00863 -0.00860 3.12184 D61 -0.01821 -0.00009 0.00000 -0.00788 -0.00785 -0.02606 D62 0.00864 0.00005 0.00000 0.00118 0.00117 0.00982 D63 -3.14000 0.00010 0.00000 0.00193 0.00192 -3.13808 D64 -0.00998 0.00026 0.00000 0.00581 0.00582 -0.00416 D65 3.13412 0.00019 0.00000 0.00483 0.00483 3.13895 D66 3.13868 0.00024 0.00000 0.00599 0.00601 -3.13851 D67 -0.00041 0.00017 0.00000 0.00500 0.00501 0.00461 D68 0.00958 -0.00013 0.00000 -0.00307 -0.00307 0.00651 D69 3.13907 0.00007 0.00000 0.00326 0.00326 -3.14085 D70 -3.13459 -0.00006 0.00000 -0.00205 -0.00205 -3.13663 D71 -0.00510 0.00014 0.00000 0.00428 0.00429 -0.00081 D72 -0.00032 -0.00002 0.00000 -0.00044 -0.00045 -0.00077 D73 3.13696 0.00006 0.00000 0.00119 0.00119 3.13815 D74 -3.13080 -0.00020 0.00000 -0.00630 -0.00629 -3.13708 D75 0.00648 -0.00013 0.00000 -0.00466 -0.00465 0.00183 D76 0.04213 -0.00028 0.00000 -0.02481 -0.02482 0.01731 D77 -3.11120 -0.00006 0.00000 -0.01871 -0.01869 -3.12990 D78 -0.00901 0.00006 0.00000 0.00140 0.00141 -0.00760 D79 3.13960 0.00001 0.00000 0.00065 0.00067 3.14027 D80 3.13699 -0.00002 0.00000 -0.00027 -0.00027 3.13672 D81 0.00241 -0.00006 0.00000 -0.00102 -0.00101 0.00141 D82 3.12229 0.00000 0.00000 0.00686 0.00686 3.12915 D83 -1.09315 0.00051 0.00000 0.01162 0.01158 -1.08157 D84 1.05416 -0.00051 0.00000 0.00240 0.00245 1.05661 Item Value Threshold Converged? Maximum Force 0.019411 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.128373 0.001800 NO RMS Displacement 0.036081 0.001200 NO Predicted change in Energy=-1.527979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034373 0.201849 0.062711 2 6 0 0.004907 0.053946 1.568313 3 6 0 1.296064 -0.006495 2.230818 4 6 0 2.464966 0.621322 1.723172 5 6 0 3.647175 0.638220 2.429922 6 6 0 3.712637 0.018424 3.684564 7 6 0 2.584856 -0.614646 4.222638 8 6 0 1.410045 -0.621234 3.506868 9 1 0 0.540761 -1.115919 3.925099 10 1 0 2.649464 -1.094232 5.189053 11 7 0 4.960313 0.023103 4.435255 12 8 0 5.951619 0.585723 3.948587 13 8 0 4.999975 -0.534098 5.544580 14 1 0 4.527423 1.119071 2.027960 15 1 0 2.436492 1.096145 0.751474 16 1 0 -0.670896 -0.725553 1.925964 17 6 0 -1.435664 0.231662 -0.513949 18 6 0 -2.358831 -0.781779 -0.258418 19 6 0 -3.635985 -0.768269 -0.813833 20 6 0 -4.019333 0.285325 -1.648084 21 6 0 -3.104218 1.307273 -1.916279 22 6 0 -1.834664 1.271857 -1.358812 23 1 0 -1.139535 2.074580 -1.581028 24 1 0 -3.403946 2.120861 -2.566155 25 8 0 -5.229730 0.400723 -2.238684 26 6 0 -6.212128 -0.610830 -1.987280 27 1 0 -7.095525 -0.309700 -2.545187 28 1 0 -5.872262 -1.587111 -2.341659 29 1 0 -6.454625 -0.668546 -0.923339 30 1 0 -4.316142 -1.577723 -0.588403 31 1 0 -2.086190 -1.612008 0.382652 32 1 0 0.454991 1.140623 -0.221166 33 8 0 0.728641 -0.891379 -0.544794 34 1 0 0.542986 -0.887622 -1.492957 35 1 0 -0.572932 1.145786 2.051209 36 8 0 -1.203591 2.199041 2.501261 37 1 0 -0.629592 2.519056 3.208553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513359 0.000000 3 C 2.552285 1.452465 0.000000 4 C 3.029815 2.529385 1.420630 0.000000 5 C 4.398625 3.788121 2.446021 1.377461 0.000000 6 C 5.214552 4.269315 2.820253 2.401506 1.400914 7 C 4.983173 3.761462 2.449118 2.790936 2.431466 8 C 3.824399 2.487625 1.420986 2.416273 2.784023 9 H 4.121326 2.685175 2.161456 3.401332 3.868122 10 H 5.929771 4.628364 3.430163 3.871627 3.407289 11 N 6.640630 5.725064 4.276346 3.733633 2.474684 12 O 7.146992 6.427432 4.997564 4.136483 2.760356 13 O 7.479115 6.411490 4.997833 4.729104 3.592421 14 H 5.051087 4.668931 3.427788 2.143450 1.080569 15 H 2.716493 2.768756 2.169067 1.081880 2.119585 16 H 2.176453 1.091899 2.116344 3.418892 4.556268 17 C 1.515600 2.538236 3.879794 4.513475 5.887862 18 C 2.544357 3.102038 4.489501 5.400408 6.731692 19 C 3.831588 4.427951 5.845965 6.751959 8.095960 20 C 4.337476 5.156865 6.586690 7.316037 8.690801 21 C 3.816060 4.835273 6.187640 6.688194 8.057196 22 C 2.531145 3.665431 4.931641 5.329975 6.693770 23 H 2.725873 3.912934 4.979276 5.101188 6.408077 24 H 4.684824 5.743365 7.044622 7.422336 8.767971 25 O 5.685746 6.481890 7.920118 8.657558 10.032533 26 C 6.559540 7.192752 8.633106 9.517227 10.875553 27 H 7.544713 8.213967 9.660276 10.511359 11.876694 28 H 6.562189 7.247211 8.648167 9.534642 10.878408 29 H 6.553588 6.961026 8.394058 9.392917 10.723729 30 H 4.682347 5.097571 6.474073 7.494171 8.799722 31 H 2.757244 2.924702 4.175288 5.243832 6.490479 32 H 1.096066 2.141420 2.834698 2.844314 4.179798 33 O 1.465060 2.425418 2.967998 3.232145 4.439195 34 H 1.985042 3.247684 3.900001 4.039109 5.230025 35 H 2.266095 1.326348 2.202989 3.100241 4.267359 36 O 3.361899 2.632924 3.344518 4.068529 5.096192 37 H 3.952221 3.028158 3.323030 3.922249 4.736512 6 7 8 9 10 6 C 0.000000 7 C 1.400783 0.000000 8 C 2.396386 1.375699 0.000000 9 H 3.377187 2.125589 1.084106 0.000000 10 H 2.152168 1.080802 2.142342 2.458593 0.000000 11 N 1.456109 2.468750 3.725785 4.592393 2.675196 12 O 2.324775 3.584841 4.719932 5.672171 3.907075 13 O 2.328557 2.754418 4.128856 4.779730 2.442345 14 H 2.149335 3.405284 3.864437 4.948514 4.291614 15 H 3.375360 3.872700 3.405170 4.308007 4.953304 16 H 4.781374 3.985841 2.615427 2.370029 4.669953 17 C 6.646652 6.270253 4.999246 5.042556 7.139362 18 C 7.283554 6.674417 5.329877 5.101088 7.406456 19 C 8.651977 8.005529 6.644735 6.326416 8.697572 20 C 9.396369 8.882040 7.541454 7.336096 9.649998 21 C 8.916283 8.587528 7.314933 7.299276 9.452927 22 C 7.601269 7.365028 6.147095 6.266086 8.281323 23 H 7.449686 7.401727 6.297179 6.581802 8.380446 24 H 9.702448 9.457085 8.220415 8.256745 10.350065 25 O 10.732984 10.190555 8.839818 8.578519 10.931050 26 C 11.448438 10.768009 9.395919 8.989596 11.413204 27 H 12.479337 11.815508 10.443618 10.041288 12.465904 28 H 11.435183 10.749815 9.389899 8.978928 11.383074 29 H 11.183824 10.401740 9.026739 8.523082 10.973923 30 H 9.234026 8.467432 7.104600 6.646387 9.062694 31 H 6.869303 6.128531 4.792288 4.438007 6.767274 32 H 5.208293 5.231127 4.232554 4.721319 6.251460 33 O 5.255421 5.123527 4.117434 4.479472 6.050431 34 H 6.137942 6.075506 5.081437 5.422864 7.009221 35 H 4.722807 4.217327 3.028779 3.141192 5.024697 36 O 5.506777 5.023176 3.974455 4.007373 5.737238 37 H 5.033359 4.602296 3.756399 3.885384 5.265970 11 12 13 14 15 11 N 0.000000 12 O 1.239385 0.000000 13 O 1.242034 2.169521 0.000000 14 H 2.680226 2.449818 3.914447 0.000000 15 H 4.592531 4.778932 5.674769 2.449885 0.000000 16 H 6.210277 7.047564 6.729770 5.516843 3.788650 17 C 8.089909 8.637797 8.871843 6.542721 4.164398 18 C 8.732026 9.414486 9.374868 7.500750 5.248010 19 C 10.103243 10.790556 10.726791 8.847546 6.542262 20 C 10.849415 11.438219 11.565197 9.341064 6.934910 21 C 10.345421 10.813209 11.168393 8.592694 6.153125 22 C 9.016779 9.448041 9.880819 7.209002 4.767279 23 H 8.809788 9.114703 9.760793 6.786177 4.380168 24 H 11.107707 11.503266 11.977425 9.220417 6.794661 25 O 12.186920 12.780420 12.887977 10.673439 8.258063 26 C 12.902490 13.587605 13.507259 11.595372 9.231097 27 H 13.934868 14.601331 14.553206 12.571713 10.183502 28 H 12.878821 13.568072 13.472459 11.600450 9.262976 29 H 12.629082 13.387448 13.155224 11.511347 9.217977 30 H 10.670164 11.432047 11.202351 9.608678 7.385317 31 H 8.291585 9.063790 8.832956 7.342051 5.284390 32 H 6.574879 6.921537 7.530299 4.652282 2.207793 33 O 6.598804 7.046404 7.446639 5.009164 2.923580 34 H 7.448885 7.812456 8.337665 5.683257 3.543750 35 H 6.128694 6.817880 6.788442 5.100478 3.278477 36 O 6.816799 7.476268 7.430751 5.851057 4.186685 37 H 6.243526 6.899114 6.816949 5.472528 4.178850 16 17 18 19 20 16 H 0.000000 17 C 2.730257 0.000000 18 C 2.761125 1.394488 0.000000 19 C 4.037334 2.435406 1.392763 0.000000 20 C 5.000773 2.822143 2.413949 1.397494 0.000000 21 C 4.981593 2.430544 2.769160 2.409572 1.397764 22 C 4.016685 1.398214 2.388104 2.775585 2.414478 23 H 4.512135 2.150046 3.375614 3.860393 3.391042 24 H 5.979195 3.413907 3.852692 3.386967 2.142604 25 O 6.276604 4.171119 3.682638 2.436548 1.351734 26 C 6.784681 5.069034 4.226829 2.835185 2.393009 27 H 7.838367 6.037635 5.280951 3.895676 3.259111 28 H 6.783001 5.131458 4.163250 2.829433 2.724042 29 H 6.447736 5.115461 4.150960 2.822529 2.713995 30 H 4.509552 3.402436 2.138570 1.081041 2.163785 31 H 2.273911 2.150859 1.083782 2.131980 3.385381 32 H 3.059478 2.118138 3.408022 4.553154 4.773595 33 O 2.844442 2.438522 3.102661 4.374642 5.014493 34 H 3.631638 2.475138 3.155286 4.235475 4.713239 35 H 1.878081 2.856564 3.498474 4.610245 5.128629 36 O 3.027867 3.607759 4.223233 5.070633 5.367287 37 H 3.489158 4.442853 5.089762 6.002041 6.329836 21 22 23 24 25 21 C 0.000000 22 C 1.387008 0.000000 23 H 2.135681 1.084873 0.000000 24 H 1.083559 2.154329 2.469853 0.000000 25 O 2.333148 3.613796 4.468109 2.529743 0.000000 26 C 3.652843 4.806419 5.753926 3.960192 1.432323 27 H 4.352087 5.620095 6.487542 4.419935 2.019860 28 H 4.027465 5.043995 6.032018 4.460049 2.091634 29 H 4.014352 5.029795 6.017265 4.448177 2.091372 30 H 3.399297 3.856341 4.941199 4.292218 2.733554 31 H 3.852749 3.378260 4.282888 4.936219 4.561177 32 H 3.945776 2.560075 2.294344 4.620740 6.077326 33 O 4.626646 3.451485 3.655239 5.498888 6.327793 34 H 4.277717 3.214742 3.407825 5.077499 5.961559 35 H 4.708975 3.638145 3.791681 5.503223 6.375270 36 O 4.891042 4.019712 4.084688 5.525068 6.473857 37 H 5.818599 4.885543 4.837116 6.418945 7.437809 26 27 28 29 30 26 C 0.000000 27 H 1.087350 0.000000 28 H 1.092802 1.780330 0.000000 29 H 1.092752 1.780425 1.787327 0.000000 30 H 2.546861 3.627928 2.344250 2.347743 0.000000 31 H 4.862334 5.946569 4.664422 4.656067 2.432449 32 H 7.115984 8.032111 7.209103 7.176973 5.503452 33 O 7.094627 8.096758 6.876386 7.196684 5.091444 34 H 6.778829 7.732272 6.508839 7.024174 4.990549 35 H 7.155111 8.111073 7.406005 6.836230 5.328852 36 O 7.288883 8.153239 7.719152 6.893787 5.787741 37 H 8.243638 9.105805 8.668971 7.820764 6.692617 31 32 33 34 35 31 H 0.000000 32 H 3.794625 0.000000 33 O 3.050039 2.075730 0.000000 34 H 3.309865 2.395615 0.966175 0.000000 35 H 3.560822 2.494062 3.547304 4.235697 0.000000 36 O 4.448772 3.358980 4.750017 5.341515 1.307525 37 H 5.212781 3.852191 5.250094 5.923224 1.796810 36 37 36 O 0.000000 37 H 0.965478 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.695779 0.826132 -0.226492 2 6 0 0.174155 -0.386137 0.026241 3 6 0 1.616155 -0.244431 -0.074793 4 6 0 2.302101 0.971676 0.187411 5 6 0 3.677592 1.045281 0.190047 6 6 0 4.432917 -0.104151 -0.076128 7 6 0 3.798098 -1.324145 -0.342231 8 6 0 2.423683 -1.383480 -0.338737 9 1 0 1.936351 -2.328709 -0.549298 10 1 0 4.391711 -2.202704 -0.551735 11 7 0 5.887329 -0.034401 -0.084553 12 8 0 6.437674 1.050703 0.151553 13 8 0 6.540080 -1.063235 -0.325524 14 1 0 4.183166 1.979127 0.389936 15 1 0 1.735629 1.872006 0.384847 16 1 0 -0.184122 -1.271097 -0.503596 17 6 0 -2.181475 0.548882 -0.113000 18 6 0 -2.800665 -0.460174 -0.849891 19 6 0 -4.171235 -0.693656 -0.767340 20 6 0 -4.960145 0.093153 0.076189 21 6 0 -4.354740 1.110612 0.819160 22 6 0 -2.989209 1.331552 0.717658 23 1 0 -2.539780 2.127331 1.302208 24 1 0 -4.970167 1.720693 1.469661 25 8 0 -6.295403 -0.045178 0.234734 26 6 0 -6.966148 -1.081710 -0.491387 27 1 0 -8.012533 -1.014322 -0.203517 28 1 0 -6.874144 -0.930501 -1.569759 29 1 0 -6.576424 -2.066534 -0.222417 30 1 0 -4.606386 -1.486171 -1.359970 31 1 0 -2.212546 -1.082887 -1.513915 32 1 0 -0.452567 1.604574 0.505790 33 8 0 -0.391780 1.363715 -1.555022 34 1 0 -1.072859 2.013869 -1.771640 35 1 0 -0.045079 -0.728038 1.288873 36 8 0 -0.326228 -1.084153 2.515152 37 1 0 0.541891 -1.237062 2.909024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0598774 0.0963066 0.0950852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1552.1364728327 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.52D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.005267 -0.000199 -0.000403 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1502 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 5.15D-14 for 1795 1692. Error on total polarization charges = 0.02394 SCF Done: E(RB3LYP) = -1012.42136619 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745963 -0.000656616 0.000634369 2 6 0.003873050 -0.003363225 -0.001323781 3 6 -0.001499155 0.000893317 -0.000580211 4 6 -0.000188522 -0.000419886 0.000504502 5 6 0.000239652 -0.000718201 0.001419759 6 6 0.011848768 -0.000290405 0.007870894 7 6 0.000269099 0.000278083 -0.000283214 8 6 -0.000083838 0.000081505 -0.000785330 9 1 -0.000013950 0.000034551 0.000048675 10 1 0.000110471 -0.000010379 0.000009109 11 7 -0.012385414 -0.000491135 -0.006274225 12 8 0.000998084 0.001384501 -0.002205454 13 8 -0.001848102 -0.000311691 -0.000558149 14 1 0.000155202 0.000123218 -0.000264352 15 1 0.000068333 0.000076995 0.000022292 16 1 0.000795308 -0.000665840 -0.000300165 17 6 -0.000453037 0.000556490 0.000827443 18 6 -0.000032677 -0.000314660 -0.000410934 19 6 -0.000173863 -0.000337002 0.000364708 20 6 0.008700360 -0.000483417 0.003546640 21 6 0.000327445 0.000349715 -0.000191050 22 6 -0.000039619 0.000209259 0.000453547 23 1 -0.000023341 -0.000010629 -0.000011464 24 1 0.000088217 -0.000005923 0.000041351 25 8 -0.010066359 -0.001387160 -0.003084557 26 6 0.000931352 0.001382320 -0.000576494 27 1 0.000171754 0.000017011 0.000035823 28 1 0.000176930 0.000227862 0.000089237 29 1 0.000236113 0.000100779 -0.000125686 30 1 -0.000168167 0.000118613 -0.000091223 31 1 0.000070382 0.000088125 -0.000144809 32 1 0.000299602 -0.000357985 -0.000456158 33 8 -0.001127101 -0.000661983 0.000315819 34 1 0.000621265 0.000555839 -0.000104936 35 1 -0.003176631 0.004524016 0.001765486 36 8 0.000705911 -0.000660768 -0.000189837 37 1 -0.000153482 0.000144702 0.000012376 ------------------------------------------------------------------- Cartesian Forces: Max 0.012385414 RMS 0.002492639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015998201 RMS 0.001499524 Search for a saddle point. Step number 6 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08041 -0.00507 0.00014 0.00128 0.00171 Eigenvalues --- 0.00287 0.00471 0.00803 0.00868 0.01236 Eigenvalues --- 0.01404 0.01499 0.01617 0.01685 0.01718 Eigenvalues --- 0.01787 0.01880 0.01984 0.02051 0.02141 Eigenvalues --- 0.02183 0.02229 0.02334 0.02531 0.02599 Eigenvalues --- 0.02678 0.02710 0.02752 0.02903 0.03901 Eigenvalues --- 0.04652 0.04957 0.05426 0.06126 0.07091 Eigenvalues --- 0.07355 0.08395 0.08417 0.08494 0.08925 Eigenvalues --- 0.09970 0.10700 0.10715 0.11015 0.11172 Eigenvalues --- 0.11799 0.11888 0.12505 0.12587 0.13070 Eigenvalues --- 0.14204 0.14953 0.15476 0.15746 0.16726 Eigenvalues --- 0.16797 0.17115 0.17247 0.17829 0.18015 Eigenvalues --- 0.19078 0.19325 0.19361 0.19721 0.20202 Eigenvalues --- 0.20467 0.21041 0.23719 0.24103 0.24739 Eigenvalues --- 0.24977 0.27823 0.28538 0.29464 0.30756 Eigenvalues --- 0.31416 0.32175 0.32920 0.33300 0.33471 Eigenvalues --- 0.33839 0.34563 0.34800 0.35074 0.35563 Eigenvalues --- 0.35796 0.36002 0.36035 0.36328 0.36377 Eigenvalues --- 0.37105 0.37429 0.39489 0.40710 0.41193 Eigenvalues --- 0.42554 0.43344 0.43537 0.44613 0.45994 Eigenvalues --- 0.48817 0.50539 0.51181 0.51673 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 -0.68997 0.65507 -0.12981 0.09402 -0.08332 D2 D5 D8 D19 D20 1 -0.07427 -0.07314 -0.06967 -0.06861 -0.06548 RFO step: Lambda0=7.008912190D-05 Lambda=-7.14912934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14577895 RMS(Int)= 0.00959108 Iteration 2 RMS(Cart)= 0.01947440 RMS(Int)= 0.00054595 Iteration 3 RMS(Cart)= 0.00027875 RMS(Int)= 0.00049912 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00049912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85983 -0.00121 0.00000 -0.00462 -0.00462 2.85521 R2 2.86407 -0.00002 0.00000 0.00556 0.00556 2.86963 R3 2.07126 -0.00006 0.00000 -0.00307 -0.00307 2.06820 R4 2.76856 -0.00027 0.00000 -0.00486 -0.00486 2.76370 R5 2.74476 -0.00258 0.00000 0.00117 0.00117 2.74593 R6 2.06339 -0.00012 0.00000 0.00331 0.00331 2.06670 R7 2.50643 0.00502 0.00000 0.07160 0.07160 2.57803 R8 2.68460 -0.00073 0.00000 -0.00349 -0.00349 2.68111 R9 2.68527 -0.00069 0.00000 -0.00226 -0.00226 2.68301 R10 2.60302 -0.00059 0.00000 -0.00464 -0.00464 2.59839 R11 2.04446 0.00001 0.00000 0.00081 0.00081 2.04527 R12 2.64734 -0.00163 0.00000 0.00322 0.00322 2.65057 R13 2.04198 0.00028 0.00000 0.00062 0.00062 2.04260 R14 2.64710 -0.00065 0.00000 0.00868 0.00869 2.65579 R15 2.75165 -0.01600 0.00000 -0.14531 -0.14531 2.60633 R16 2.59970 -0.00008 0.00000 -0.00352 -0.00352 2.59617 R17 2.04242 0.00002 0.00000 -0.00090 -0.00090 2.04152 R18 2.04866 0.00001 0.00000 0.00015 0.00015 2.04881 R19 2.34210 0.00230 0.00000 0.01929 0.01929 2.36139 R20 2.34710 -0.00042 0.00000 0.01989 0.01989 2.36700 R21 2.63520 0.00009 0.00000 0.00218 0.00217 2.63737 R22 2.64224 -0.00006 0.00000 -0.00101 -0.00101 2.64123 R23 2.63194 -0.00008 0.00000 -0.00205 -0.00206 2.62988 R24 2.04805 -0.00013 0.00000 -0.00000 -0.00000 2.04805 R25 2.64088 0.00010 0.00000 -0.00260 -0.00260 2.63828 R26 2.04287 -0.00000 0.00000 -0.00045 -0.00045 2.04242 R27 2.64139 0.00038 0.00000 -0.00632 -0.00632 2.63507 R28 2.55441 0.00929 0.00000 0.07733 0.07733 2.63174 R29 2.62107 -0.00012 0.00000 0.00280 0.00281 2.62387 R30 2.04763 -0.00005 0.00000 -0.00083 -0.00083 2.04680 R31 2.05011 -0.00002 0.00000 0.00018 0.00018 2.05030 R32 2.70670 -0.00236 0.00000 -0.01488 -0.01488 2.69182 R33 2.05479 -0.00015 0.00000 -0.00040 -0.00040 2.05440 R34 2.06510 -0.00018 0.00000 -0.00018 -0.00018 2.06491 R35 2.06500 -0.00017 0.00000 -0.00016 -0.00016 2.06484 R36 1.82581 -0.00002 0.00000 -0.00046 -0.00046 1.82534 R37 2.47087 -0.00074 0.00000 -0.03896 -0.03896 2.43190 R38 1.82449 -0.00003 0.00000 -0.00066 -0.00066 1.82383 A1 1.98718 -0.00076 0.00000 -0.00190 -0.00188 1.98529 A2 1.90687 0.00012 0.00000 0.00868 0.00865 1.91553 A3 1.90296 0.00037 0.00000 0.00505 0.00503 1.90800 A4 1.87277 0.00003 0.00000 -0.01178 -0.01177 1.86100 A5 1.91605 0.00044 0.00000 -0.00250 -0.00250 1.91355 A6 1.87464 -0.00018 0.00000 0.00257 0.00250 1.87714 A7 2.07251 0.00018 0.00000 -0.01753 -0.01905 2.05346 A8 1.96013 -0.00009 0.00000 -0.02884 -0.03346 1.92668 A9 1.84466 -0.00031 0.00000 0.03259 0.03243 1.87709 A10 1.95097 -0.00013 0.00000 -0.05166 -0.05368 1.89728 A11 1.82913 0.00010 0.00000 -0.01033 -0.00943 1.81970 A12 1.77090 0.00028 0.00000 0.10842 0.10902 1.87992 A13 2.15321 0.00002 0.00000 0.00640 0.00641 2.15963 A14 2.09314 -0.00010 0.00000 -0.00425 -0.00424 2.08889 A15 2.03317 0.00009 0.00000 -0.00190 -0.00192 2.03125 A16 2.12734 0.00002 0.00000 0.00158 0.00156 2.12890 A17 2.08662 0.00008 0.00000 0.00393 0.00393 2.09055 A18 2.06921 -0.00010 0.00000 -0.00548 -0.00548 2.06373 A19 2.08770 -0.00008 0.00000 0.00648 0.00648 2.09417 A20 2.11034 -0.00013 0.00000 -0.00914 -0.00914 2.10119 A21 2.08514 0.00021 0.00000 0.00268 0.00268 2.08782 A22 2.10174 0.00047 0.00000 -0.01226 -0.01227 2.08947 A23 2.09478 -0.00140 0.00000 -0.00578 -0.00579 2.08899 A24 2.08665 0.00093 0.00000 0.01802 0.01801 2.10467 A25 2.08271 -0.00028 0.00000 0.00511 0.00510 2.08781 A26 2.08965 0.00003 0.00000 -0.00449 -0.00449 2.08516 A27 2.11082 0.00025 0.00000 -0.00063 -0.00063 2.11018 A28 2.13371 -0.00022 0.00000 0.00100 0.00096 2.13467 A29 2.07091 0.00014 0.00000 0.00119 0.00117 2.07208 A30 2.07855 0.00009 0.00000 -0.00213 -0.00214 2.07641 A31 2.07643 -0.00099 0.00000 0.00206 0.00206 2.07850 A32 2.07874 -0.00175 0.00000 -0.00564 -0.00564 2.07310 A33 2.12801 0.00273 0.00000 0.00357 0.00357 2.13158 A34 2.12712 0.00032 0.00000 -0.00150 -0.00163 2.12549 A35 2.10410 -0.00049 0.00000 -0.00175 -0.00188 2.10222 A36 2.05158 0.00017 0.00000 0.00247 0.00234 2.05392 A37 2.12579 -0.00005 0.00000 -0.00156 -0.00157 2.12422 A38 2.09275 -0.00006 0.00000 -0.00082 -0.00082 2.09193 A39 2.06463 0.00010 0.00000 0.00238 0.00238 2.06701 A40 2.09084 -0.00014 0.00000 -0.00579 -0.00579 2.08504 A41 2.07890 0.00029 0.00000 0.00987 0.00987 2.08877 A42 2.11345 -0.00016 0.00000 -0.00407 -0.00407 2.10937 A43 2.07849 0.00020 0.00000 0.01283 0.01277 2.09126 A44 2.17830 -0.00083 0.00000 -0.01464 -0.01472 2.16358 A45 2.02639 0.00063 0.00000 0.00192 0.00184 2.02823 A46 2.09841 -0.00023 0.00000 -0.00895 -0.00892 2.08949 A47 2.07481 0.00020 0.00000 0.00768 0.00766 2.08248 A48 2.10996 0.00003 0.00000 0.00127 0.00126 2.11122 A49 2.12123 0.00004 0.00000 0.00101 0.00103 2.12225 A50 2.08448 -0.00000 0.00000 -0.00006 -0.00007 2.08441 A51 2.07747 -0.00004 0.00000 -0.00094 -0.00095 2.07652 A52 2.06824 0.00015 0.00000 -0.00830 -0.00830 2.05995 A53 1.84584 0.00003 0.00000 0.00387 0.00387 1.84971 A54 1.93981 -0.00028 0.00000 -0.00271 -0.00272 1.93710 A55 1.93949 -0.00027 0.00000 -0.00109 -0.00110 1.93840 A56 1.91101 0.00021 0.00000 0.00329 0.00329 1.91430 A57 1.91123 0.00020 0.00000 0.00075 0.00075 1.91198 A58 1.91513 0.00012 0.00000 -0.00370 -0.00371 1.91142 A59 1.87964 -0.00008 0.00000 -0.00042 -0.00042 1.87921 A60 1.80534 0.00038 0.00000 0.01190 0.01190 1.81725 A61 3.18971 -0.00011 0.00000 -0.03466 -0.03403 3.15567 A62 3.16762 -0.00026 0.00000 -0.02285 -0.02275 3.14487 D1 3.12595 0.00060 0.00000 0.12329 0.12380 -3.03343 D2 0.80394 0.00072 0.00000 0.25572 0.25498 1.05893 D3 -1.11210 0.00060 0.00000 0.12431 0.12454 -0.98756 D4 -1.06405 0.00023 0.00000 0.11319 0.11368 -0.95037 D5 2.89713 0.00034 0.00000 0.24562 0.24486 -3.14120 D6 0.98108 0.00022 0.00000 0.11421 0.11441 1.09550 D7 0.97996 0.00029 0.00000 0.12407 0.12459 1.10455 D8 -1.34205 0.00041 0.00000 0.25649 0.25577 -1.08628 D9 3.02509 0.00029 0.00000 0.12508 0.12532 -3.13277 D10 -0.95322 -0.00048 0.00000 0.03224 0.03227 -0.92095 D11 2.21924 -0.00046 0.00000 0.06283 0.06282 2.28206 D12 -3.06555 -0.00017 0.00000 0.03077 0.03079 -3.03476 D13 0.10692 -0.00016 0.00000 0.06135 0.06133 0.16825 D14 1.18560 -0.00021 0.00000 0.03560 0.03561 1.22121 D15 -1.92512 -0.00019 0.00000 0.06618 0.06615 -1.85896 D16 2.94114 0.00026 0.00000 0.23517 0.23516 -3.10688 D17 0.75317 0.00068 0.00000 0.23579 0.23579 0.98896 D18 -1.27769 0.00051 0.00000 0.24966 0.24967 -1.02802 D19 0.50201 -0.00010 0.00000 0.10259 0.10200 0.60400 D20 -2.73474 -0.00003 0.00000 0.10576 0.10518 -2.62957 D21 2.82797 -0.00020 0.00000 -0.01943 -0.01874 2.80923 D22 -0.40878 -0.00012 0.00000 -0.01626 -0.01556 -0.42434 D23 -1.55129 0.00012 0.00000 0.07890 0.07879 -1.47250 D24 1.49514 0.00020 0.00000 0.08208 0.08197 1.57712 D25 -2.33392 -0.00001 0.00000 -0.05622 -0.05396 -2.38787 D26 -0.12219 -0.00000 0.00000 -0.07146 -0.07110 -0.19328 D27 1.91201 0.00003 0.00000 -0.08699 -0.08961 1.82239 D28 3.04641 0.00004 0.00000 -0.00173 -0.00175 3.04466 D29 -0.10280 0.00004 0.00000 0.00419 0.00420 -0.09860 D30 -0.00305 -0.00002 0.00000 -0.00467 -0.00470 -0.00774 D31 3.13093 -0.00002 0.00000 0.00126 0.00125 3.13218 D32 -3.05224 0.00000 0.00000 0.01030 0.01030 -3.04194 D33 0.09512 -0.00006 0.00000 -0.00251 -0.00251 0.09261 D34 0.00058 0.00007 0.00000 0.01372 0.01371 0.01429 D35 -3.13525 0.00000 0.00000 0.00091 0.00091 -3.13434 D36 0.00355 -0.00004 0.00000 -0.00676 -0.00678 -0.00323 D37 3.13984 -0.00002 0.00000 -0.00168 -0.00170 3.13814 D38 -3.13050 -0.00004 0.00000 -0.01267 -0.01267 3.14001 D39 0.00579 -0.00002 0.00000 -0.00759 -0.00759 -0.00180 D40 -0.00152 0.00006 0.00000 0.00988 0.00987 0.00835 D41 3.13432 0.00005 0.00000 0.00418 0.00423 3.13855 D42 -3.13788 0.00004 0.00000 0.00491 0.00486 -3.13302 D43 -0.00205 0.00003 0.00000 -0.00079 -0.00077 -0.00282 D44 -0.00088 -0.00001 0.00000 -0.00115 -0.00114 -0.00202 D45 3.13549 -0.00003 0.00000 -0.00549 -0.00548 3.13001 D46 -3.13675 0.00000 0.00000 0.00461 0.00462 -3.13212 D47 -0.00037 -0.00002 0.00000 0.00026 0.00028 -0.00009 D48 0.00497 -0.00006 0.00000 -0.02060 -0.02058 -0.01561 D49 -3.13880 0.00002 0.00000 -0.01967 -0.01966 3.12473 D50 3.14086 -0.00007 0.00000 -0.02635 -0.02637 3.11449 D51 -0.00291 0.00001 0.00000 -0.02542 -0.02544 -0.02835 D52 0.00133 -0.00005 0.00000 -0.01098 -0.01096 -0.00963 D53 3.13713 0.00001 0.00000 0.00189 0.00189 3.13901 D54 -3.13498 -0.00003 0.00000 -0.00657 -0.00655 -3.14153 D55 0.00082 0.00003 0.00000 0.00630 0.00630 0.00712 D56 -3.11553 -0.00004 0.00000 0.01149 0.01150 -3.10403 D57 0.01870 -0.00001 0.00000 0.01089 0.01088 0.02958 D58 -0.00392 -0.00006 0.00000 -0.01828 -0.01830 -0.02223 D59 3.13031 -0.00003 0.00000 -0.01888 -0.01892 3.11139 D60 3.12184 -0.00002 0.00000 -0.02167 -0.02169 3.10015 D61 -0.02606 0.00001 0.00000 -0.01936 -0.01939 -0.04545 D62 0.00982 -0.00001 0.00000 0.00769 0.00769 0.01751 D63 -3.13808 0.00002 0.00000 0.01000 0.00999 -3.12809 D64 -0.00416 0.00010 0.00000 0.01814 0.01811 0.01395 D65 3.13895 0.00008 0.00000 0.01620 0.01615 -3.12809 D66 -3.13851 0.00007 0.00000 0.01875 0.01874 -3.11977 D67 0.00461 0.00005 0.00000 0.01681 0.01677 0.02138 D68 0.00651 -0.00005 0.00000 -0.00678 -0.00680 -0.00029 D69 -3.14085 0.00004 0.00000 0.01573 0.01565 -3.12520 D70 -3.13663 -0.00003 0.00000 -0.00479 -0.00480 -3.14143 D71 -0.00081 0.00006 0.00000 0.01772 0.01765 0.01684 D72 -0.00077 -0.00002 0.00000 -0.00353 -0.00349 -0.00426 D73 3.13815 0.00003 0.00000 -0.00092 -0.00087 3.13728 D74 -3.13708 -0.00011 0.00000 -0.02405 -0.02419 3.12191 D75 0.00183 -0.00006 0.00000 -0.02145 -0.02157 -0.01973 D76 0.01731 -0.00007 0.00000 -0.12216 -0.12207 -0.10476 D77 -3.12990 0.00003 0.00000 -0.10022 -0.10032 3.05297 D78 -0.00760 0.00006 0.00000 0.00302 0.00299 -0.00461 D79 3.14027 0.00003 0.00000 0.00071 0.00070 3.14097 D80 3.13672 0.00001 0.00000 0.00035 0.00031 3.13703 D81 0.00141 -0.00003 0.00000 -0.00196 -0.00198 -0.00057 D82 3.12915 0.00003 0.00000 0.05455 0.05455 -3.09948 D83 -1.08157 0.00015 0.00000 0.05935 0.05934 -1.02223 D84 1.05661 -0.00008 0.00000 0.05192 0.05193 1.10853 Item Value Threshold Converged? Maximum Force 0.015998 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.551660 0.001800 NO RMS Displacement 0.159461 0.001200 NO Predicted change in Energy=-5.093159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029493 0.043299 0.078477 2 6 0 0.006413 -0.070598 1.584662 3 6 0 1.307202 -0.048301 2.231891 4 6 0 2.405091 0.721330 1.767942 5 6 0 3.584809 0.803696 2.469458 6 6 0 3.727389 0.117353 3.684345 7 6 0 2.664356 -0.660732 4.173875 8 6 0 1.494428 -0.739297 3.457969 9 1 0 0.682062 -1.344531 3.844241 10 1 0 2.782345 -1.196336 5.104631 11 7 0 4.914662 0.201347 4.381162 12 8 0 5.851652 0.877649 3.905607 13 8 0 5.017073 -0.403548 5.473187 14 1 0 4.406216 1.395272 2.090424 15 1 0 2.325295 1.263472 0.834610 16 1 0 -0.533081 -0.963749 1.912228 17 6 0 -1.431639 0.160255 -0.492734 18 6 0 -2.433313 -0.758571 -0.176183 19 6 0 -3.705256 -0.675423 -0.734755 20 6 0 -3.988817 0.341182 -1.648675 21 6 0 -2.998625 1.260979 -1.992044 22 6 0 -1.738219 1.161915 -1.418040 23 1 0 -0.976666 1.883632 -1.694305 24 1 0 -3.226311 2.043958 -2.704960 25 8 0 -5.232166 0.523114 -2.249073 26 6 0 -6.239309 -0.456073 -2.012626 27 1 0 -7.100343 -0.147782 -2.600379 28 1 0 -5.907308 -1.445246 -2.337147 29 1 0 -6.512152 -0.491334 -0.955159 30 1 0 -4.460026 -1.397346 -0.456763 31 1 0 -2.225389 -1.566478 0.515652 32 1 0 0.513248 0.939551 -0.237707 33 8 0 0.646324 -1.112282 -0.510394 34 1 0 0.637325 -0.999773 -1.469708 35 1 0 -0.641520 1.016119 2.094927 36 8 0 -1.267579 2.037030 2.566013 37 1 0 -0.715528 2.333691 3.299977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510913 0.000000 3 C 2.536206 1.453085 0.000000 4 C 3.039937 2.532667 1.418782 0.000000 5 C 4.399793 3.788426 2.443323 1.375007 0.000000 6 C 5.207872 4.276641 2.827431 2.405382 1.402620 7 C 4.952249 3.757252 2.447088 2.786724 2.428337 8 C 3.788900 2.484075 1.419787 2.412247 2.779869 9 H 4.075950 2.680505 2.161177 3.398181 3.864045 10 H 5.891126 4.622042 3.427341 3.866945 3.404146 11 N 6.556123 5.655552 4.206596 3.660225 2.405398 12 O 7.066182 6.360250 4.930591 4.058673 2.684505 13 O 7.400703 6.351236 4.939164 4.670830 3.539944 14 H 5.054827 4.665065 3.421666 2.136045 1.080897 15 H 2.757823 2.778404 2.170174 1.082308 2.114355 16 H 2.151834 1.093651 2.080114 3.390158 4.515682 17 C 1.518543 2.537097 3.868893 4.488425 5.861173 18 C 2.546802 3.086446 4.504971 5.420322 6.757062 19 C 3.832642 4.418371 5.858244 6.749130 8.099372 20 C 4.329900 5.156151 6.577105 7.259466 8.633235 21 C 3.819102 4.857589 6.172195 6.605215 7.965909 22 C 2.531918 3.684976 4.905223 5.245151 6.601181 23 H 2.725201 3.941711 4.935934 4.977387 6.269789 24 H 4.687195 5.772582 7.021595 7.312242 8.643160 25 O 5.719748 6.518645 7.947886 8.631535 10.004115 26 C 6.571446 7.217903 8.667874 9.508135 10.871495 27 H 7.563709 8.247818 9.697812 10.497184 11.865118 28 H 6.526846 7.227887 8.653134 9.520599 10.874810 29 H 6.586281 7.008523 8.455523 9.402290 10.740285 30 H 4.689516 5.086920 6.504591 7.521166 8.838932 31 H 2.757619 2.891605 4.210646 5.314475 6.572175 32 H 1.094444 2.144367 2.775812 2.765740 4.096546 33 O 1.462486 2.425666 3.014788 3.412655 4.602737 34 H 1.982302 3.254319 3.880190 4.070573 5.239961 35 H 2.320997 1.364236 2.224695 3.078256 4.248206 36 O 3.419892 2.651075 3.330127 3.982021 5.007605 37 H 4.011808 3.040412 3.302443 3.832115 4.639348 6 7 8 9 10 6 C 0.000000 7 C 1.405381 0.000000 8 C 2.402334 1.373836 0.000000 9 H 3.381818 2.122671 1.084183 0.000000 10 H 2.153161 1.080324 2.139886 2.453923 0.000000 11 N 1.379212 2.418682 3.665391 4.537943 2.650226 12 O 2.267046 3.549287 4.669078 5.627300 3.893548 13 O 2.265962 2.699932 4.072206 4.725594 2.399657 14 H 2.152781 3.406170 3.860709 4.944868 4.294046 15 H 3.376454 3.868877 3.403444 4.308105 4.949003 16 H 4.739281 3.928164 2.559392 2.313924 4.608426 17 C 6.638177 6.263261 4.997911 5.053857 7.136421 18 C 7.322921 6.702150 5.351129 5.119836 7.435169 19 C 8.683384 8.041569 6.679801 6.376792 8.744070 20 C 9.382485 8.897788 7.570418 7.404787 9.686060 21 C 8.875164 8.589580 7.341067 7.375524 9.477384 22 C 7.549723 7.346715 6.151429 6.311231 8.279015 23 H 7.360554 7.359781 6.287448 6.621776 8.357148 24 H 9.637892 9.451650 8.247035 8.345614 10.372713 25 O 10.753777 10.247478 8.911289 8.694519 11.012078 26 C 11.494319 10.843890 9.477253 9.110304 11.514929 27 H 12.522294 11.895503 10.532026 10.175027 12.575142 28 H 11.468543 10.792697 9.426953 9.035458 11.443431 29 H 11.258050 10.513990 9.145628 8.690161 11.117813 30 H 9.299293 8.528906 7.156374 6.703917 9.133535 31 H 6.950645 6.173539 4.814406 4.425160 6.802437 32 H 5.137042 5.162386 4.176035 4.680580 6.184771 33 O 5.347972 5.120423 4.075084 4.360971 6.008175 34 H 6.112342 6.006150 5.008441 5.325309 6.918214 35 H 4.735123 4.250020 3.082473 3.222520 5.067162 36 O 5.466766 5.032222 4.016499 4.107301 5.770713 37 H 4.979900 4.599335 3.788420 3.972253 5.287059 11 12 13 14 15 11 N 0.000000 12 O 1.249595 0.000000 13 O 1.252560 2.189817 0.000000 14 H 2.632765 2.377416 3.879689 0.000000 15 H 4.517849 4.692022 5.616140 2.434065 0.000000 16 H 6.093520 6.937515 6.618041 5.476622 3.780487 17 C 8.002005 8.538523 8.803180 6.502193 4.134426 18 C 8.699630 9.379705 9.356799 7.520353 5.268274 19 C 10.062024 10.736829 10.709412 8.835462 6.526084 20 C 10.754088 11.312500 11.505721 9.250326 6.847286 21 C 10.215707 10.642209 11.079339 8.456727 6.027777 22 C 8.877739 9.275137 9.776178 7.079396 4.647245 23 H 8.628391 8.888023 9.619203 6.598340 4.205111 24 H 10.949145 11.290229 11.867003 9.037254 6.630086 25 O 12.125249 12.682933 12.866193 10.606144 8.195880 26 C 12.873375 13.527588 13.518369 11.558101 9.187820 27 H 13.900509 14.530435 14.562956 12.521403 10.130816 28 H 12.843752 13.514472 13.469542 11.577595 9.228919 29 H 12.630447 13.355329 13.200545 11.491110 9.186026 30 H 10.669869 11.425260 11.223518 9.638315 7.401903 31 H 8.309494 9.094182 8.853408 7.431692 5.368340 32 H 6.422720 6.757916 7.396125 4.558845 2.130329 33 O 6.623568 7.110298 7.443722 5.214295 3.205025 34 H 7.346494 7.720617 8.230521 5.710982 3.644365 35 H 6.063157 6.742330 6.741497 5.061957 3.232889 36 O 6.699597 7.336356 7.341998 5.729746 4.062621 37 H 6.116771 6.753866 6.714019 5.345644 4.058325 16 17 18 19 20 16 H 0.000000 17 C 2.802612 0.000000 18 C 2.830979 1.395636 0.000000 19 C 4.141540 2.434393 1.391674 0.000000 20 C 5.130788 2.812133 2.407755 1.396116 0.000000 21 C 5.125589 2.432071 2.774079 2.414489 1.394421 22 C 4.130556 1.397679 2.390321 2.777036 2.406655 23 H 4.616430 2.149605 3.377537 3.861956 3.384418 24 H 6.133369 3.415132 3.857166 3.392068 2.143968 25 O 6.450472 4.202428 3.711222 2.461930 1.392657 26 C 6.944297 5.079727 4.236701 2.846488 2.415118 27 H 8.009891 6.055680 5.294427 3.909677 3.290353 28 H 6.868140 5.100109 4.148485 2.830074 2.710338 29 H 6.647885 5.142958 4.161147 2.821547 2.746137 30 H 4.606628 3.405663 2.143437 1.080800 2.159901 31 H 2.275437 2.151392 1.083781 2.132488 3.381295 32 H 3.056072 2.110670 3.401416 4.544335 4.755782 33 O 2.698547 2.436718 3.117848 4.379205 4.989266 34 H 3.578916 2.565298 3.340690 4.416263 4.819894 35 H 1.991235 2.837742 3.393816 4.500544 5.067000 36 O 3.157784 3.592371 4.085824 4.918815 5.295718 37 H 3.582212 4.429593 4.959491 5.854255 6.258887 21 22 23 24 25 21 C 0.000000 22 C 1.388495 0.000000 23 H 2.136507 1.084970 0.000000 24 H 1.083119 2.156056 2.471442 0.000000 25 O 2.366266 3.647787 4.502005 2.558174 0.000000 26 C 3.667523 4.819879 5.768098 3.975882 1.424448 27 H 4.379357 5.644963 6.515138 4.452278 2.015838 28 H 3.987881 5.002335 5.983804 4.415606 2.082791 29 H 4.060862 5.073256 6.068641 4.504027 2.083670 30 H 3.399922 3.857733 4.942683 4.291737 2.738017 31 H 3.857583 3.379442 4.283279 4.940590 4.588115 32 H 3.938815 2.551810 2.287535 4.614256 6.101540 33 O 4.594922 3.417871 3.607111 5.456672 6.344617 34 H 4.313232 3.212285 3.312014 5.071274 6.113716 35 H 4.724323 3.683061 3.901689 5.547658 6.339355 36 O 4.937070 4.106094 4.272993 5.623152 6.418328 37 H 5.862484 4.967760 5.021314 6.515155 7.380390 26 27 28 29 30 26 C 0.000000 27 H 1.087141 0.000000 28 H 1.092704 1.782144 0.000000 29 H 1.092667 1.780659 1.784845 0.000000 30 H 2.544121 3.623227 2.373344 2.297929 0.000000 31 H 4.872037 5.957141 4.659366 4.657848 2.442908 32 H 7.120052 8.045575 7.163690 7.205443 5.499321 33 O 7.078083 8.081408 6.811607 7.199109 5.114582 34 H 6.919427 7.866118 6.616882 7.185979 5.212208 35 H 7.097506 8.069508 7.309591 6.785261 5.188152 36 O 7.203999 8.092351 7.595677 6.804177 5.578873 37 H 8.155899 9.040894 8.544712 7.725787 6.484982 31 32 33 34 35 31 H 0.000000 32 H 3.787857 0.000000 33 O 3.083148 2.074148 0.000000 34 H 3.529581 2.300912 0.965931 0.000000 35 H 3.416512 2.603945 3.602268 4.290208 0.000000 36 O 4.255191 3.498093 4.800571 5.397951 1.286908 37 H 5.024287 3.996089 5.314913 5.974285 1.787070 36 37 36 O 0.000000 37 H 0.965127 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.674360 0.760663 -0.394880 2 6 0 0.190747 -0.441414 -0.095786 3 6 0 1.632131 -0.262047 -0.136993 4 6 0 2.289371 0.931107 0.259695 5 6 0 3.660200 1.024349 0.312395 6 6 0 4.451751 -0.082301 -0.028365 7 6 0 3.837691 -1.280112 -0.432440 8 6 0 2.467032 -1.355673 -0.487305 9 1 0 2.004508 -2.284111 -0.802784 10 1 0 4.451390 -2.126598 -0.704348 11 7 0 5.826262 0.019123 0.023190 12 8 0 6.343059 1.106379 0.358273 13 8 0 6.516353 -0.985103 -0.267001 14 1 0 4.134243 1.947316 0.615303 15 1 0 1.706031 1.801755 0.530025 16 1 0 -0.077662 -1.276160 -0.749413 17 6 0 -2.157735 0.514586 -0.182706 18 6 0 -2.816865 -0.561759 -0.778379 19 6 0 -4.184934 -0.760830 -0.618649 20 6 0 -4.926432 0.144805 0.142368 21 6 0 -4.291729 1.236532 0.733717 22 6 0 -2.924722 1.412185 0.565327 23 1 0 -2.443313 2.266125 1.030290 24 1 0 -4.875559 1.936272 1.319082 25 8 0 -6.293775 0.026199 0.378584 26 6 0 -7.001964 -1.010030 -0.295025 27 1 0 -8.044006 -0.896815 -0.006567 28 1 0 -6.907003 -0.908379 -1.378839 29 1 0 -6.642535 -1.995122 0.012103 30 1 0 -4.659742 -1.612647 -1.084583 31 1 0 -2.261204 -1.263515 -1.389411 32 1 0 -0.396932 1.589191 0.264197 33 8 0 -0.440149 1.194827 -1.771656 34 1 0 -0.979555 1.980915 -1.926990 35 1 0 -0.063950 -0.822003 1.189290 36 8 0 -0.322263 -1.182124 2.397478 37 1 0 0.544567 -1.371871 2.777047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655800 0.0969731 0.0957225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.6471450125 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.80D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 0.007843 -0.000416 -0.000045 Ang= 0.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2000 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2356 1263. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -1012.41988417 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003116690 0.004657267 -0.001906914 2 6 0.011201536 -0.010144983 -0.002223111 3 6 -0.002884823 0.001423544 -0.001384314 4 6 0.001573318 0.000866050 -0.000585730 5 6 -0.003432235 0.000958303 -0.003943587 6 6 -0.019258287 -0.001250012 -0.012498740 7 6 -0.002353399 -0.000610863 -0.000960641 8 6 0.000778636 0.000472152 0.002646787 9 1 -0.000049515 -0.000030330 -0.000257654 10 1 -0.000003819 -0.000058603 -0.000101704 11 7 0.018429902 -0.000461069 0.014027525 12 8 0.002006288 -0.001482949 0.004153758 13 8 0.004223733 0.002834494 -0.002012506 14 1 -0.000189916 -0.000424664 0.000610191 15 1 -0.000332878 0.000015575 0.000052728 16 1 -0.004909418 0.003812750 0.001199426 17 6 -0.000292118 -0.002388208 -0.001540382 18 6 0.000563321 0.000125180 0.000289657 19 6 -0.000500370 0.000715782 -0.001679707 20 6 -0.014501619 0.001635931 -0.004603746 21 6 -0.000900451 -0.000426506 0.000193031 22 6 0.000028118 0.000528718 0.000942490 23 1 -0.000031024 0.000027596 -0.000006233 24 1 -0.000131609 0.000031665 -0.000021539 25 8 0.015924651 -0.000068021 0.004529051 26 6 0.001110751 -0.000529399 0.001527713 27 1 -0.000239489 0.000037146 -0.000112621 28 1 -0.000583959 -0.000522706 -0.000180044 29 1 -0.000895526 -0.000326597 0.000117825 30 1 0.000338224 -0.000375284 0.000110681 31 1 -0.000253554 0.000412464 0.000242069 32 1 0.000781182 0.000076129 0.000349856 33 8 0.000631322 0.000387024 0.002544009 34 1 -0.000376626 -0.000194277 -0.000390747 35 1 -0.005124401 0.006032281 0.004227655 36 8 0.002316102 -0.005352788 -0.003333095 37 1 0.000454642 -0.000402789 -0.000021435 ------------------------------------------------------------------- Cartesian Forces: Max 0.019258287 RMS 0.004400576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029451075 RMS 0.002764589 Search for a saddle point. Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07992 -0.00268 0.00030 0.00117 0.00144 Eigenvalues --- 0.00287 0.00492 0.00803 0.00875 0.01241 Eigenvalues --- 0.01406 0.01608 0.01645 0.01686 0.01719 Eigenvalues --- 0.01788 0.01880 0.02000 0.02052 0.02142 Eigenvalues --- 0.02183 0.02305 0.02384 0.02533 0.02600 Eigenvalues --- 0.02679 0.02710 0.02752 0.02904 0.03926 Eigenvalues --- 0.04655 0.04962 0.05427 0.06126 0.07091 Eigenvalues --- 0.07363 0.08394 0.08417 0.08495 0.08941 Eigenvalues --- 0.09985 0.10701 0.10715 0.11016 0.11177 Eigenvalues --- 0.11800 0.11888 0.12511 0.12588 0.13584 Eigenvalues --- 0.14253 0.14961 0.15493 0.15788 0.16729 Eigenvalues --- 0.17045 0.17237 0.17265 0.17853 0.18105 Eigenvalues --- 0.19080 0.19324 0.19412 0.19723 0.20236 Eigenvalues --- 0.20737 0.21044 0.23984 0.24136 0.24739 Eigenvalues --- 0.25024 0.27912 0.28893 0.29472 0.30989 Eigenvalues --- 0.31445 0.32371 0.32934 0.33301 0.33471 Eigenvalues --- 0.33841 0.34564 0.34804 0.35074 0.35563 Eigenvalues --- 0.35797 0.36004 0.36035 0.36363 0.36404 Eigenvalues --- 0.37131 0.37444 0.39497 0.40897 0.41200 Eigenvalues --- 0.42565 0.43457 0.43538 0.44614 0.46009 Eigenvalues --- 0.48876 0.50556 0.51182 0.51684 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69443 -0.66327 0.12139 -0.09673 0.08177 D7 D1 D4 A11 D19 1 -0.07066 -0.06565 -0.06542 0.06154 0.04989 RFO step: Lambda0=9.297885568D-04 Lambda=-6.78384651D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17270998 RMS(Int)= 0.00985431 Iteration 2 RMS(Cart)= 0.01367068 RMS(Int)= 0.00044496 Iteration 3 RMS(Cart)= 0.00037426 RMS(Int)= 0.00025814 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00025814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00005 0.00000 0.00212 0.00212 2.85733 R2 2.86963 0.00032 0.00000 -0.00207 -0.00207 2.86757 R3 2.06820 0.00035 0.00000 -0.00169 -0.00169 2.06651 R4 2.76370 -0.00090 0.00000 -0.00816 -0.00816 2.75554 R5 2.74593 -0.00142 0.00000 -0.01160 -0.01160 2.73433 R6 2.06670 -0.00033 0.00000 -0.00115 -0.00115 2.06555 R7 2.57803 0.00167 0.00000 -0.11073 -0.11073 2.46730 R8 2.68111 0.00102 0.00000 -0.00219 -0.00220 2.67891 R9 2.68301 0.00115 0.00000 -0.00187 -0.00188 2.68113 R10 2.59839 -0.00024 0.00000 0.00250 0.00250 2.60088 R11 2.04527 -0.00001 0.00000 -0.00017 -0.00017 2.04509 R12 2.65057 0.00386 0.00000 -0.00631 -0.00630 2.64427 R13 2.04260 -0.00059 0.00000 -0.00066 -0.00066 2.04194 R14 2.65579 0.00191 0.00000 -0.01240 -0.01239 2.64339 R15 2.60633 0.02945 0.00000 0.17765 0.17765 2.78399 R16 2.59617 -0.00066 0.00000 0.00367 0.00367 2.59984 R17 2.04152 -0.00006 0.00000 0.00099 0.00099 2.04250 R18 2.04881 -0.00004 0.00000 -0.00033 -0.00033 2.04848 R19 2.36139 -0.00088 0.00000 -0.01659 -0.01659 2.34480 R20 2.36700 -0.00278 0.00000 -0.04463 -0.04463 2.32237 R21 2.63737 -0.00035 0.00000 -0.00411 -0.00411 2.63326 R22 2.64123 -0.00032 0.00000 -0.00131 -0.00130 2.63993 R23 2.62988 0.00047 0.00000 0.00297 0.00297 2.63285 R24 2.04805 -0.00020 0.00000 -0.00044 -0.00044 2.04761 R25 2.63828 -0.00093 0.00000 0.00063 0.00063 2.63891 R26 2.04242 0.00004 0.00000 0.00070 0.00070 2.04312 R27 2.63507 -0.00101 0.00000 0.00473 0.00473 2.63981 R28 2.63174 -0.01639 0.00000 -0.06422 -0.06422 2.56752 R29 2.62387 -0.00007 0.00000 -0.00238 -0.00238 2.62149 R30 2.04680 0.00006 0.00000 0.00086 0.00086 2.04766 R31 2.05030 -0.00000 0.00000 0.00010 0.00010 2.05039 R32 2.69182 0.00157 0.00000 -0.02043 -0.02043 2.67138 R33 2.05440 0.00026 0.00000 0.00094 0.00094 2.05534 R34 2.06491 0.00035 0.00000 0.00169 0.00169 2.06660 R35 2.06484 0.00035 0.00000 0.00205 0.00205 2.06689 R36 1.82534 0.00037 0.00000 0.00152 0.00152 1.82686 R37 2.43190 -0.00714 0.00000 0.10208 0.10208 2.53398 R38 1.82383 0.00012 0.00000 0.00112 0.00112 1.82494 A1 1.98529 0.00081 0.00000 0.01109 0.01110 1.99640 A2 1.91553 -0.00006 0.00000 -0.00329 -0.00350 1.91203 A3 1.90800 -0.00228 0.00000 -0.03730 -0.03734 1.87065 A4 1.86100 0.00011 0.00000 0.01436 0.01426 1.87526 A5 1.91355 0.00102 0.00000 0.01089 0.01090 1.92445 A6 1.87714 0.00047 0.00000 0.00552 0.00518 1.88232 A7 2.05346 0.00033 0.00000 0.01355 0.01349 2.06695 A8 1.92668 0.00080 0.00000 -0.00695 -0.00871 1.91797 A9 1.87709 -0.00142 0.00000 -0.02479 -0.02578 1.85130 A10 1.89728 0.00165 0.00000 0.03360 0.03415 1.93143 A11 1.81970 0.00054 0.00000 0.04827 0.04856 1.86826 A12 1.87992 -0.00230 0.00000 -0.07170 -0.07273 1.80719 A13 2.15963 -0.00033 0.00000 -0.00025 -0.00024 2.15939 A14 2.08889 0.00063 0.00000 0.00101 0.00102 2.08991 A15 2.03125 -0.00030 0.00000 -0.00071 -0.00073 2.03052 A16 2.12890 -0.00001 0.00000 0.00002 0.00000 2.12891 A17 2.09055 -0.00030 0.00000 0.00121 0.00121 2.09176 A18 2.06373 0.00031 0.00000 -0.00122 -0.00122 2.06252 A19 2.09417 0.00106 0.00000 -0.00498 -0.00498 2.08920 A20 2.10119 -0.00003 0.00000 0.00824 0.00824 2.10943 A21 2.08782 -0.00103 0.00000 -0.00326 -0.00326 2.08456 A22 2.08947 -0.00239 0.00000 0.00997 0.00998 2.09945 A23 2.08899 0.00348 0.00000 0.01047 0.01046 2.09945 A24 2.10467 -0.00109 0.00000 -0.02038 -0.02039 2.08427 A25 2.08781 0.00118 0.00000 -0.00555 -0.00555 2.08226 A26 2.08516 -0.00055 0.00000 0.00470 0.00470 2.08985 A27 2.11018 -0.00062 0.00000 0.00082 0.00082 2.11100 A28 2.13467 0.00046 0.00000 0.00140 0.00136 2.13603 A29 2.07208 -0.00046 0.00000 -0.00266 -0.00268 2.06940 A30 2.07641 -0.00000 0.00000 0.00134 0.00132 2.07773 A31 2.07850 0.00378 0.00000 0.00412 0.00412 2.08262 A32 2.07310 0.00368 0.00000 0.00568 0.00568 2.07878 A33 2.13158 -0.00747 0.00000 -0.00979 -0.00979 2.12179 A34 2.12549 0.00073 0.00000 0.00528 0.00519 2.13068 A35 2.10222 -0.00062 0.00000 -0.00220 -0.00229 2.09993 A36 2.05392 -0.00008 0.00000 -0.00180 -0.00188 2.05203 A37 2.12422 -0.00011 0.00000 0.00147 0.00147 2.12569 A38 2.09193 0.00013 0.00000 0.00181 0.00181 2.09374 A39 2.06701 -0.00002 0.00000 -0.00326 -0.00326 2.06375 A40 2.08504 -0.00007 0.00000 0.00450 0.00449 2.08954 A41 2.08877 -0.00043 0.00000 -0.00932 -0.00932 2.07945 A42 2.10937 0.00050 0.00000 0.00482 0.00482 2.11420 A43 2.09126 0.00020 0.00000 -0.01065 -0.01065 2.08061 A44 2.16358 0.00118 0.00000 0.01347 0.01346 2.17705 A45 2.02823 -0.00138 0.00000 -0.00276 -0.00276 2.02547 A46 2.08949 0.00015 0.00000 0.00705 0.00705 2.09654 A47 2.08248 -0.00019 0.00000 -0.00695 -0.00695 2.07552 A48 2.11122 0.00004 0.00000 -0.00009 -0.00010 2.11112 A49 2.12225 -0.00008 0.00000 -0.00033 -0.00032 2.12193 A50 2.08441 0.00008 0.00000 0.00099 0.00098 2.08539 A51 2.07652 0.00000 0.00000 -0.00065 -0.00065 2.07586 A52 2.05995 -0.00112 0.00000 0.00458 0.00458 2.06453 A53 1.84971 -0.00049 0.00000 -0.00675 -0.00675 1.84296 A54 1.93710 0.00090 0.00000 0.01231 0.01224 1.94934 A55 1.93840 0.00115 0.00000 0.01281 0.01275 1.95115 A56 1.91430 -0.00056 0.00000 -0.00850 -0.00849 1.90581 A57 1.91198 -0.00065 0.00000 -0.00822 -0.00822 1.90377 A58 1.91142 -0.00039 0.00000 -0.00226 -0.00238 1.90904 A59 1.87921 0.00006 0.00000 0.00736 0.00736 1.88657 A60 1.81725 -0.00108 0.00000 -0.01719 -0.01719 1.80006 A61 3.15567 0.00123 0.00000 0.01262 0.01299 3.16866 A62 3.14487 -0.00009 0.00000 -0.00038 -0.00038 3.14449 D1 -3.03343 0.00083 0.00000 0.15009 0.15020 -2.88323 D2 1.05893 -0.00247 0.00000 0.09805 0.09821 1.15714 D3 -0.98756 0.00067 0.00000 0.20222 0.20196 -0.78561 D4 -0.95037 0.00147 0.00000 0.17341 0.17343 -0.77694 D5 -3.14120 -0.00184 0.00000 0.12136 0.12144 -3.01976 D6 1.09550 0.00131 0.00000 0.22553 0.22519 1.32068 D7 1.10455 0.00066 0.00000 0.15617 0.15635 1.26091 D8 -1.08628 -0.00265 0.00000 0.10413 0.10436 -0.98191 D9 -3.13277 0.00049 0.00000 0.20830 0.20811 -2.92466 D10 -0.92095 0.00065 0.00000 -0.01397 -0.01389 -0.93484 D11 2.28206 0.00017 0.00000 -0.03913 -0.03907 2.24299 D12 -3.03476 0.00015 0.00000 -0.02664 -0.02664 -3.06140 D13 0.16825 -0.00032 0.00000 -0.05179 -0.05182 0.11644 D14 1.22121 -0.00098 0.00000 -0.04648 -0.04651 1.17470 D15 -1.85896 -0.00146 0.00000 -0.07163 -0.07169 -1.93066 D16 -3.10688 0.00015 0.00000 0.27125 0.27124 -2.83564 D17 0.98896 -0.00000 0.00000 0.27539 0.27543 1.26439 D18 -1.02802 -0.00092 0.00000 0.24972 0.24969 -0.77833 D19 0.60400 -0.00152 0.00000 0.01472 0.01488 0.61888 D20 -2.62957 -0.00161 0.00000 0.01533 0.01549 -2.61408 D21 2.80923 0.00133 0.00000 0.04624 0.04617 2.85540 D22 -0.42434 0.00125 0.00000 0.04685 0.04679 -0.37755 D23 -1.47250 -0.00031 0.00000 0.00261 0.00251 -1.46999 D24 1.57712 -0.00040 0.00000 0.00322 0.00312 1.58024 D25 -2.38787 -0.00044 0.00000 -0.18522 -0.18388 -2.57175 D26 -0.19328 -0.00044 0.00000 -0.15429 -0.15371 -0.34699 D27 1.82239 0.00090 0.00000 -0.12244 -0.12437 1.69803 D28 3.04466 0.00016 0.00000 0.01180 0.01179 3.05645 D29 -0.09860 0.00014 0.00000 0.01719 0.01718 -0.08142 D30 -0.00774 0.00020 0.00000 0.01113 0.01111 0.00337 D31 3.13218 0.00018 0.00000 0.01651 0.01651 -3.13450 D32 -3.04194 -0.00025 0.00000 -0.01397 -0.01397 -3.05592 D33 0.09261 0.00006 0.00000 -0.00007 -0.00008 0.09253 D34 0.01429 -0.00033 0.00000 -0.01338 -0.01339 0.00090 D35 -3.13434 -0.00002 0.00000 0.00051 0.00051 -3.13383 D36 -0.00323 0.00004 0.00000 -0.00207 -0.00208 -0.00531 D37 3.13814 -0.00002 0.00000 -0.00087 -0.00086 3.13728 D38 3.14001 0.00006 0.00000 -0.00738 -0.00739 3.13262 D39 -0.00180 -0.00000 0.00000 -0.00618 -0.00617 -0.00797 D40 0.00835 -0.00016 0.00000 -0.00536 -0.00537 0.00298 D41 3.13855 -0.00003 0.00000 0.00042 0.00048 3.13903 D42 -3.13302 -0.00010 0.00000 -0.00655 -0.00658 -3.13960 D43 -0.00282 0.00003 0.00000 -0.00078 -0.00073 -0.00355 D44 -0.00202 0.00003 0.00000 0.00317 0.00318 0.00116 D45 3.13001 0.00005 0.00000 0.00029 0.00029 3.13030 D46 -3.13212 -0.00013 0.00000 -0.00287 -0.00282 -3.13495 D47 -0.00009 -0.00011 0.00000 -0.00575 -0.00572 -0.00580 D48 -0.01561 0.00006 0.00000 -0.00749 -0.00747 -0.02308 D49 3.12473 0.00004 0.00000 -0.00620 -0.00618 3.11855 D50 3.11449 0.00018 0.00000 -0.00146 -0.00147 3.11302 D51 -0.02835 0.00017 0.00000 -0.00016 -0.00018 -0.02853 D52 -0.00963 0.00023 0.00000 0.00651 0.00653 -0.00310 D53 3.13901 -0.00008 0.00000 -0.00740 -0.00741 3.13160 D54 -3.14153 0.00020 0.00000 0.00941 0.00944 -3.13209 D55 0.00712 -0.00011 0.00000 -0.00450 -0.00451 0.00261 D56 -3.10403 -0.00012 0.00000 -0.01097 -0.01101 -3.11504 D57 0.02958 -0.00009 0.00000 -0.00874 -0.00878 0.02081 D58 -0.02223 0.00033 0.00000 0.01350 0.01349 -0.00874 D59 3.11139 0.00036 0.00000 0.01573 0.01572 3.12711 D60 3.10015 0.00030 0.00000 0.01377 0.01371 3.11386 D61 -0.04545 0.00029 0.00000 0.01484 0.01478 -0.03067 D62 0.01751 -0.00019 0.00000 -0.01062 -0.01060 0.00691 D63 -3.12809 -0.00020 0.00000 -0.00955 -0.00953 -3.13762 D64 0.01395 -0.00031 0.00000 -0.00973 -0.00975 0.00420 D65 -3.12809 -0.00026 0.00000 -0.00700 -0.00703 -3.13512 D66 -3.11977 -0.00034 0.00000 -0.01195 -0.01197 -3.13174 D67 0.02138 -0.00029 0.00000 -0.00923 -0.00925 0.01213 D68 -0.00029 0.00014 0.00000 0.00271 0.00270 0.00241 D69 -3.12520 -0.00017 0.00000 -0.00203 -0.00204 -3.12724 D70 -3.14143 0.00009 0.00000 -0.00005 -0.00007 -3.14150 D71 0.01684 -0.00022 0.00000 -0.00478 -0.00481 0.01203 D72 -0.00426 -0.00000 0.00000 0.00007 0.00008 -0.00418 D73 3.13728 -0.00004 0.00000 -0.00118 -0.00117 3.13611 D74 3.12191 0.00031 0.00000 0.00461 0.00458 3.12649 D75 -0.01973 0.00026 0.00000 0.00336 0.00333 -0.01640 D76 -0.10476 0.00075 0.00000 -0.05158 -0.05156 -0.15632 D77 3.05297 0.00044 0.00000 -0.05608 -0.05610 2.99687 D78 -0.00461 0.00003 0.00000 0.00406 0.00405 -0.00057 D79 3.14097 0.00004 0.00000 0.00299 0.00298 -3.13924 D80 3.13703 0.00007 0.00000 0.00533 0.00532 -3.14083 D81 -0.00057 0.00008 0.00000 0.00427 0.00425 0.00368 D82 -3.09948 0.00006 0.00000 0.07583 0.07583 -3.02365 D83 -1.02223 -0.00041 0.00000 0.06825 0.06815 -0.95408 D84 1.10853 0.00052 0.00000 0.08282 0.08291 1.19145 Item Value Threshold Converged? Maximum Force 0.029451 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.710823 0.001800 NO RMS Displacement 0.177949 0.001200 NO Predicted change in Energy=-4.802163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021992 -0.149411 0.063705 2 6 0 0.040140 -0.235308 1.572020 3 6 0 1.328542 -0.102476 2.217024 4 6 0 2.356467 0.756152 1.752512 5 6 0 3.531480 0.929118 2.448002 6 6 0 3.729612 0.248675 3.654545 7 6 0 2.741370 -0.606959 4.152513 8 6 0 1.574406 -0.772928 3.443000 9 1 0 0.815317 -1.444201 3.828037 10 1 0 2.908060 -1.136212 5.080056 11 7 0 4.983710 0.421769 4.407977 12 8 0 5.871568 1.157333 3.949415 13 8 0 5.124811 -0.167249 5.477300 14 1 0 4.304829 1.585251 2.075166 15 1 0 2.225827 1.300932 0.826585 16 1 0 -0.471331 -1.138565 1.914462 17 6 0 -1.417887 0.054907 -0.495209 18 6 0 -2.477700 -0.787617 -0.165543 19 6 0 -3.749753 -0.613167 -0.706449 20 6 0 -3.981792 0.427266 -1.608518 21 6 0 -2.928171 1.276235 -1.955695 22 6 0 -1.669842 1.085870 -1.403622 23 1 0 -0.865892 1.757965 -1.685087 24 1 0 -3.112252 2.078850 -2.660009 25 8 0 -5.182098 0.699841 -2.183816 26 6 0 -6.234672 -0.227516 -2.009288 27 1 0 -7.043776 0.125589 -2.644601 28 1 0 -5.943307 -1.233525 -2.323952 29 1 0 -6.581458 -0.257734 -0.972408 30 1 0 -4.542517 -1.288573 -0.416137 31 1 0 -2.322169 -1.608162 0.524811 32 1 0 0.594595 0.685360 -0.281012 33 8 0 0.557372 -1.379942 -0.462020 34 1 0 0.781139 -1.233448 -1.391022 35 1 0 -0.713839 0.731687 2.020496 36 8 0 -1.513966 1.715141 2.457183 37 1 0 -1.091680 1.992499 3.280202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512036 0.000000 3 C 2.542228 1.446946 0.000000 4 C 3.054370 2.526052 1.417619 0.000000 5 C 4.413078 3.783211 2.443455 1.376329 0.000000 6 C 5.208371 4.264194 2.820445 2.400165 1.399287 7 C 4.956195 3.754159 2.448817 2.786795 2.426760 8 C 3.789049 2.478623 1.418792 2.409867 2.777971 9 H 4.067894 2.674310 2.158469 3.394776 3.861953 10 H 5.892601 4.619838 3.429349 3.867537 3.403226 11 N 6.652517 5.737010 4.293642 3.750428 2.491561 12 O 7.179162 6.449574 5.022687 4.164525 2.789684 13 O 7.469733 6.411686 5.004524 4.731855 3.594075 14 H 5.077047 4.664243 3.424447 2.141875 1.080549 15 H 2.781756 2.773614 2.169791 1.082216 2.114703 16 H 2.146074 1.093043 2.098706 3.407730 4.536791 17 C 1.517450 2.546273 3.863140 4.448566 5.824343 18 C 2.547620 3.108648 4.542414 5.425065 6.774072 19 C 3.834633 4.438185 5.881885 6.723648 8.083660 20 C 4.336924 5.170181 6.566205 7.181798 8.553156 21 C 3.815275 4.851846 6.118172 6.476780 7.825608 22 C 2.528711 3.677498 4.848871 5.126505 6.474050 23 H 2.721860 3.924637 4.848015 4.817085 6.091494 24 H 4.683319 5.762202 6.947250 7.150297 8.458891 25 O 5.692036 6.500198 7.899338 8.504576 9.870803 26 C 6.549870 7.224894 8.664845 9.430080 10.797359 27 H 7.531003 8.251788 9.684168 10.396959 11.765046 28 H 6.475970 7.209485 8.647515 9.458468 10.826826 29 H 6.641677 7.093673 8.530222 9.398918 10.741478 30 H 4.686480 5.105183 6.542912 7.515313 8.849344 31 H 2.762497 2.926069 4.296320 5.383945 6.663457 32 H 1.093550 2.142143 2.720211 2.691546 4.016495 33 O 1.458169 2.390614 3.066578 3.564238 4.758709 34 H 1.984033 3.213251 3.820568 4.040046 5.194148 35 H 2.254776 1.305639 2.214897 3.082076 4.271355 36 O 3.381017 2.646320 3.382493 4.049256 5.106314 37 H 4.009721 3.026884 3.372942 3.968892 4.816321 6 7 8 9 10 6 C 0.000000 7 C 1.398822 0.000000 8 C 2.394439 1.375776 0.000000 9 H 3.374766 2.125074 1.084010 0.000000 10 H 2.150568 1.080847 2.142559 2.458044 0.000000 11 N 1.473222 2.480248 3.739229 4.603659 2.680917 12 O 2.345333 3.598905 4.737929 5.687565 3.914215 13 O 2.332812 2.762100 4.136496 4.787736 2.451668 14 H 2.147498 3.400818 3.858393 4.942351 4.287970 15 H 3.371345 3.868802 3.401598 4.305114 4.949457 16 H 4.753972 3.951320 2.579759 2.326080 4.630472 17 C 6.614737 6.272066 5.014840 5.091658 7.156546 18 C 7.361908 6.776204 5.425990 5.217638 7.526237 19 C 8.700686 8.108282 6.752045 6.487838 8.836497 20 C 9.337959 8.914035 7.604580 7.488042 9.728903 21 C 8.766798 8.544023 7.322443 7.407161 9.454273 22 C 7.445807 7.293497 6.121276 6.320406 8.242142 23 H 7.204740 7.258290 6.217535 6.593547 8.269590 24 H 9.488637 9.374909 8.206346 8.362561 10.319369 25 O 10.663422 10.229278 8.915181 8.758326 11.026585 26 C 11.471387 10.894086 9.539738 9.233473 11.604916 27 H 12.480395 11.936769 10.589583 10.301680 12.661022 28 H 11.467550 10.851765 9.486090 9.141682 11.540169 29 H 11.312971 10.644337 9.288669 8.897430 11.289597 30 H 9.346749 8.625090 7.250902 6.836931 9.259722 31 H 7.061666 6.308887 4.939305 4.558728 6.951855 32 H 5.050508 5.092629 4.117633 4.633361 6.116477 33 O 5.446247 5.163455 4.080687 4.298285 6.024927 34 H 6.028924 5.913186 4.920276 5.223424 6.812348 35 H 4.758957 4.275036 3.086008 3.215589 5.095890 36 O 5.574882 5.135580 4.086607 4.157673 5.879114 37 H 5.140614 4.712789 3.844750 3.968333 5.387599 11 12 13 14 15 11 N 0.000000 12 O 1.240817 0.000000 13 O 1.228945 2.155597 0.000000 14 H 2.693804 2.480040 3.913841 0.000000 15 H 4.604911 4.802511 5.673519 2.441729 0.000000 16 H 6.197558 7.045889 6.704780 5.500610 3.795956 17 C 8.071943 8.608495 8.861553 6.457419 4.071409 18 C 8.834723 9.509258 9.488135 7.526884 5.241138 19 C 10.173584 10.834277 10.825686 8.800382 6.459220 20 C 10.797151 11.336328 11.553895 9.142130 6.725144 21 C 10.189421 10.598107 11.053669 8.286110 5.857080 22 C 8.859202 9.248404 9.751139 6.931669 4.494031 23 H 8.551531 8.803507 9.533875 6.395755 4.009502 24 H 10.874140 11.191188 11.794489 8.813547 6.423129 25 O 12.119105 12.649481 12.871555 10.436698 8.018802 26 C 12.940438 13.564107 13.604796 11.447706 9.053086 27 H 13.945859 14.537938 14.633029 12.377303 9.967753 28 H 12.940578 13.589063 13.583068 11.503131 9.115049 29 H 12.773542 13.464941 13.365765 11.454063 9.123272 30 H 10.814174 11.553947 11.377487 9.630213 7.352577 31 H 8.519123 9.301248 9.058746 7.517885 5.407232 32 H 6.428096 6.779802 7.376175 4.486336 2.065579 33 O 6.823159 7.357935 7.589970 5.410464 3.410474 34 H 7.350491 7.755551 8.196225 5.689983 3.664422 35 H 6.185319 6.875281 6.844517 5.091030 3.223523 36 O 6.906388 7.555397 7.532454 5.832768 4.100789 37 H 6.375691 7.045010 6.938048 5.544391 4.183820 16 17 18 19 20 16 H 0.000000 17 C 2.850764 0.000000 18 C 2.911203 1.393459 0.000000 19 C 4.230043 2.434860 1.393245 0.000000 20 C 5.214072 2.819879 2.412553 1.396450 0.000000 21 C 5.181258 2.430148 2.768944 2.409451 1.396925 22 C 4.170638 1.396990 2.386509 2.774673 2.412645 23 H 4.637059 2.149631 3.374451 3.859618 3.389020 24 H 6.184821 3.413734 3.852486 3.386704 2.142304 25 O 6.508989 4.175717 3.687780 2.440946 1.358675 26 C 7.031495 5.057036 4.222315 2.832126 2.380089 27 H 8.098158 6.022915 5.275293 3.892657 3.246570 28 H 6.922116 5.048147 4.107067 2.795146 2.667885 29 H 6.814950 5.194991 4.215761 2.866291 2.762630 30 H 4.693480 3.402132 2.139445 1.081170 2.163397 31 H 2.361620 2.150341 1.083547 2.131669 3.383550 32 H 3.046803 2.119773 3.409104 4.554177 4.772024 33 O 2.600799 2.441627 3.106510 4.381668 5.018413 34 H 3.536086 2.701492 3.510071 4.624108 5.048841 35 H 1.888888 2.698608 3.193472 4.296701 4.893050 36 O 3.086304 3.388544 3.751170 4.519771 4.927344 37 H 3.471835 4.256101 4.639316 5.454194 5.890865 21 22 23 24 25 21 C 0.000000 22 C 1.387233 0.000000 23 H 2.135014 1.085020 0.000000 24 H 1.083575 2.155241 2.469731 0.000000 25 O 2.337618 3.618517 4.471911 2.532329 0.000000 26 C 3.632779 4.788474 5.733327 3.936022 1.413634 27 H 4.328600 5.598333 6.461545 4.390028 2.001982 28 H 3.940248 4.948647 5.927672 4.370313 2.082541 29 H 4.082453 5.110303 6.102348 4.510323 2.083907 30 H 3.399205 3.855564 4.940567 4.291871 2.736337 31 H 3.852259 3.376713 4.281962 4.935724 4.565384 32 H 3.945070 2.558972 2.292364 4.619757 6.082027 33 O 4.629833 3.453596 3.656232 5.500958 6.342838 34 H 4.514017 3.374419 3.427497 5.266891 6.318728 35 H 4.583656 3.572670 3.848079 5.429030 6.135356 36 O 4.654687 3.914856 4.192879 5.373310 6.002075 37 H 5.594672 4.805669 4.975950 6.275051 6.946796 26 27 28 29 30 26 C 0.000000 27 H 1.087637 0.000000 28 H 1.093599 1.777930 0.000000 29 H 1.093752 1.776767 1.784958 0.000000 30 H 2.554870 3.636234 2.367488 2.351457 0.000000 31 H 4.861638 5.945136 4.622602 4.712417 2.432585 32 H 7.103462 8.015273 7.113360 7.270709 5.504961 33 O 7.060735 8.050325 6.763657 7.244497 5.100914 34 H 7.114475 8.040382 6.788854 7.438757 5.412463 35 H 6.902089 7.886608 7.076979 6.660735 4.967637 36 O 6.782945 7.689842 7.153527 6.429138 5.142995 37 H 7.704384 8.603260 8.084062 7.299720 6.027988 31 32 33 34 35 31 H 0.000000 32 H 3.796987 0.000000 33 O 3.052486 2.073553 0.000000 34 H 3.666244 2.224577 0.966735 0.000000 35 H 3.209158 2.647846 3.498262 4.211314 0.000000 36 O 3.928308 3.606133 4.731990 5.363802 1.340926 37 H 4.697983 4.151431 5.300656 5.977835 1.821886 36 37 36 O 0.000000 37 H 0.965718 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.677518 0.719416 -0.587341 2 6 0 0.203514 -0.470942 -0.282247 3 6 0 1.635312 -0.270850 -0.222495 4 6 0 2.245243 0.906194 0.279699 5 6 0 3.610477 1.020343 0.411558 6 6 0 4.434051 -0.051265 0.049086 7 6 0 3.875688 -1.233264 -0.448721 8 6 0 2.509519 -1.329881 -0.579128 9 1 0 2.081907 -2.244318 -0.974135 10 1 0 4.520770 -2.051593 -0.735839 11 7 0 5.897200 0.058051 0.181854 12 8 0 6.392419 1.118194 0.594748 13 8 0 6.598423 -0.905075 -0.119777 14 1 0 4.056581 1.927651 0.792831 15 1 0 1.631282 1.746931 0.575339 16 1 0 -0.042719 -1.297646 -0.953568 17 6 0 -2.148881 0.503599 -0.285397 18 6 0 -2.859495 -0.577980 -0.802062 19 6 0 -4.217792 -0.753402 -0.546354 20 6 0 -4.899141 0.174973 0.243555 21 6 0 -4.203278 1.269284 0.762839 22 6 0 -2.850429 1.423626 0.497521 23 1 0 -2.328367 2.279544 0.912400 24 1 0 -4.737770 1.989502 1.370901 25 8 0 -6.215630 0.095532 0.569966 26 6 0 -7.006267 -0.886618 -0.069281 27 1 0 -8.028452 -0.689684 0.245856 28 1 0 -6.944539 -0.809161 -1.158386 29 1 0 -6.725595 -1.897749 0.239152 30 1 0 -4.725675 -1.611589 -0.964086 31 1 0 -2.356672 -1.307708 -1.425552 32 1 0 -0.345341 1.580471 -0.000745 33 8 0 -0.493321 1.041426 -1.997531 34 1 0 -0.816384 1.940595 -2.144847 35 1 0 -0.171197 -0.906963 0.890003 36 8 0 -0.590790 -1.352303 2.083191 37 1 0 0.216963 -1.696214 2.485523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0750551 0.0966754 0.0955545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.0871539688 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.01D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.86D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005170 0.001477 0.001382 Ang= -0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2198 443. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 2880 2872. Error on total polarization charges = 0.02395 SCF Done: E(RB3LYP) = -1012.41870301 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771087 0.000021070 0.001834123 2 6 -0.006418048 -0.000988765 -0.003174038 3 6 0.004582748 0.000392076 0.003432601 4 6 -0.001079774 -0.000352097 -0.000968260 5 6 0.004039586 -0.000019166 0.003228267 6 6 0.014654398 0.002065412 0.008602126 7 6 0.002122101 0.000302533 0.001164724 8 6 -0.000799087 0.000035041 -0.000599582 9 1 0.000024880 -0.000031933 0.000156747 10 1 -0.000016579 0.000007033 0.000189560 11 7 -0.012533566 0.003323104 -0.016048298 12 8 -0.003342649 0.001307555 -0.004508183 13 8 -0.002850147 -0.007074182 0.009021476 14 1 0.000270805 0.000434534 -0.000295416 15 1 0.000068509 0.000020139 -0.000023750 16 1 -0.001247199 0.000449657 0.000636861 17 6 0.000766748 -0.001029269 -0.001128002 18 6 -0.000208264 -0.000667330 -0.000731301 19 6 0.000109171 -0.000822703 0.000161751 20 6 0.006086944 0.000946836 0.002524701 21 6 -0.000312086 0.000338994 0.000289754 22 6 0.000106762 0.000469332 0.000111781 23 1 0.000096831 -0.000071912 -0.000104672 24 1 0.000051313 0.000043640 0.000101396 25 8 0.001557016 0.003298891 -0.003346144 26 6 -0.007564871 -0.003595384 0.000208250 27 1 -0.000922336 -0.000559535 0.000265128 28 1 0.000526197 0.000300090 0.000001601 29 1 0.000588898 0.000023672 0.000190199 30 1 -0.000244687 0.000138951 -0.000219583 31 1 0.000173543 0.000082634 0.000257696 32 1 -0.000814260 0.000131047 -0.000574131 33 8 0.003140174 -0.000102955 -0.003411527 34 1 -0.001722836 -0.000936661 0.000067013 35 1 0.001242786 0.000655140 0.001373580 36 8 -0.000769932 0.001512381 0.001342956 37 1 -0.000134176 -0.000047869 -0.000029406 ------------------------------------------------------------------- Cartesian Forces: Max 0.016048298 RMS 0.003288675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022126389 RMS 0.002308628 Search for a saddle point. Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08022 -0.00245 0.00107 0.00116 0.00165 Eigenvalues --- 0.00291 0.00495 0.00803 0.00875 0.01240 Eigenvalues --- 0.01406 0.01600 0.01627 0.01686 0.01718 Eigenvalues --- 0.01787 0.01880 0.01998 0.02052 0.02142 Eigenvalues --- 0.02183 0.02309 0.02384 0.02532 0.02600 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04018 Eigenvalues --- 0.04653 0.04983 0.05457 0.06123 0.07091 Eigenvalues --- 0.07368 0.08395 0.08417 0.08493 0.08938 Eigenvalues --- 0.10077 0.10702 0.10715 0.11017 0.11183 Eigenvalues --- 0.11800 0.11888 0.12512 0.12589 0.13688 Eigenvalues --- 0.14313 0.14957 0.15533 0.15812 0.16727 Eigenvalues --- 0.17049 0.17238 0.17384 0.17878 0.18224 Eigenvalues --- 0.19085 0.19328 0.19476 0.19725 0.20244 Eigenvalues --- 0.20963 0.21113 0.24114 0.24225 0.24756 Eigenvalues --- 0.25023 0.27925 0.29263 0.29509 0.31172 Eigenvalues --- 0.31497 0.32498 0.32945 0.33303 0.33471 Eigenvalues --- 0.33841 0.34600 0.34806 0.35074 0.35563 Eigenvalues --- 0.35798 0.36004 0.36035 0.36371 0.36418 Eigenvalues --- 0.37238 0.37651 0.39513 0.41103 0.41326 Eigenvalues --- 0.42569 0.43537 0.43550 0.44614 0.46010 Eigenvalues --- 0.48907 0.50555 0.51183 0.51690 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69599 -0.66278 0.12347 -0.09326 0.08409 D7 D1 D4 A11 D19 1 -0.06795 -0.06354 -0.06303 0.05937 0.05130 RFO step: Lambda0=4.534026509D-07 Lambda=-4.74275367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10097184 RMS(Int)= 0.02553398 Iteration 2 RMS(Cart)= 0.02461590 RMS(Int)= 0.00248156 Iteration 3 RMS(Cart)= 0.00232670 RMS(Int)= 0.00026020 Iteration 4 RMS(Cart)= 0.00000988 RMS(Int)= 0.00026012 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85733 0.00325 0.00000 0.00444 0.00444 2.86178 R2 2.86757 -0.00037 0.00000 0.00060 0.00060 2.86817 R3 2.06651 -0.00018 0.00000 -0.00166 -0.00166 2.06485 R4 2.75554 0.00266 0.00000 0.01203 0.01203 2.76757 R5 2.73433 0.00612 0.00000 0.02639 0.02639 2.76072 R6 2.06555 0.00041 0.00000 0.00128 0.00128 2.06683 R7 2.46730 0.00230 0.00000 0.01376 0.01376 2.48106 R8 2.67891 0.00068 0.00000 0.00026 0.00026 2.67917 R9 2.68113 0.00044 0.00000 0.00026 0.00026 2.68139 R10 2.60088 0.00164 0.00000 0.00293 0.00293 2.60381 R11 2.04509 0.00002 0.00000 -0.00011 -0.00011 2.04498 R12 2.64427 -0.00256 0.00000 0.00220 0.00221 2.64647 R13 2.04194 0.00056 0.00000 0.00056 0.00056 2.04250 R14 2.64339 -0.00104 0.00000 0.00568 0.00568 2.64907 R15 2.78399 -0.02213 0.00000 -0.10810 -0.10810 2.67589 R16 2.59984 0.00110 0.00000 0.00024 0.00024 2.60008 R17 2.04250 0.00015 0.00000 -0.00061 -0.00061 2.04189 R18 2.04848 0.00006 0.00000 0.00002 0.00002 2.04850 R19 2.34480 0.00005 0.00000 0.00285 0.00285 2.34766 R20 2.32237 0.01091 0.00000 0.04250 0.04250 2.36487 R21 2.63326 0.00016 0.00000 0.00050 0.00051 2.63377 R22 2.63993 0.00042 0.00000 0.00034 0.00035 2.64028 R23 2.63285 -0.00030 0.00000 -0.00108 -0.00108 2.63177 R24 2.04761 0.00013 0.00000 -0.00002 -0.00002 2.04759 R25 2.63891 0.00026 0.00000 -0.00023 -0.00024 2.63867 R26 2.04312 0.00004 0.00000 -0.00019 -0.00019 2.04293 R27 2.63981 0.00013 0.00000 -0.00207 -0.00209 2.63772 R28 2.56752 0.00617 0.00000 0.02773 0.02773 2.59525 R29 2.62149 0.00036 0.00000 0.00229 0.00229 2.62378 R30 2.04766 -0.00004 0.00000 -0.00024 -0.00024 2.04742 R31 2.05039 0.00005 0.00000 0.00028 0.00028 2.05067 R32 2.67138 0.00809 0.00000 0.06728 0.06728 2.73866 R33 2.05534 0.00035 0.00000 -0.00025 -0.00025 2.05509 R34 2.06660 -0.00014 0.00000 -0.00331 -0.00331 2.06330 R35 2.06689 -0.00000 0.00000 -0.00241 -0.00241 2.06448 R36 1.82686 -0.00061 0.00000 -0.00190 -0.00190 1.82496 R37 2.53398 0.00205 0.00000 0.01146 0.01146 2.54545 R38 1.82494 -0.00010 0.00000 -0.00032 -0.00032 1.82463 A1 1.99640 -0.00015 0.00000 -0.00850 -0.00845 1.98794 A2 1.91203 -0.00012 0.00000 0.00964 0.00964 1.92167 A3 1.87065 0.00296 0.00000 0.01793 0.01790 1.88855 A4 1.87526 0.00018 0.00000 0.00071 0.00069 1.87595 A5 1.92445 -0.00223 0.00000 -0.01004 -0.01002 1.91443 A6 1.88232 -0.00072 0.00000 -0.01012 -0.01025 1.87208 A7 2.06695 -0.00068 0.00000 -0.00442 -0.00414 2.06281 A8 1.91797 -0.00002 0.00000 0.00697 0.00781 1.92577 A9 1.85130 0.00286 0.00000 0.07438 0.07459 1.92589 A10 1.93143 0.00049 0.00000 0.00937 0.00820 1.93963 A11 1.86826 -0.00213 0.00000 -0.03529 -0.03591 1.83234 A12 1.80719 -0.00047 0.00000 -0.05785 -0.05831 1.74888 A13 2.15939 -0.00026 0.00000 -0.00256 -0.00256 2.15683 A14 2.08991 0.00035 0.00000 -0.00034 -0.00034 2.08957 A15 2.03052 -0.00008 0.00000 0.00325 0.00324 2.03376 A16 2.12891 -0.00006 0.00000 -0.00171 -0.00172 2.12719 A17 2.09176 0.00010 0.00000 0.00113 0.00113 2.09289 A18 2.06252 -0.00004 0.00000 0.00057 0.00057 2.06309 A19 2.08920 -0.00101 0.00000 0.00066 0.00065 2.08985 A20 2.10943 0.00032 0.00000 -0.00163 -0.00163 2.10780 A21 2.08456 0.00069 0.00000 0.00098 0.00098 2.08553 A22 2.09945 0.00227 0.00000 -0.00154 -0.00155 2.09789 A23 2.09945 -0.00307 0.00000 -0.01288 -0.01289 2.08656 A24 2.08427 0.00080 0.00000 0.01446 0.01445 2.09873 A25 2.08226 -0.00088 0.00000 0.00099 0.00099 2.08324 A26 2.08985 0.00043 0.00000 -0.00158 -0.00158 2.08828 A27 2.11100 0.00045 0.00000 0.00061 0.00061 2.11162 A28 2.13603 -0.00024 0.00000 -0.00162 -0.00163 2.13440 A29 2.06940 0.00027 0.00000 0.00200 0.00200 2.07141 A30 2.07773 -0.00003 0.00000 -0.00041 -0.00041 2.07732 A31 2.08262 -0.00551 0.00000 -0.01035 -0.01035 2.07227 A32 2.07878 -0.00249 0.00000 -0.00724 -0.00724 2.07154 A33 2.12179 0.00800 0.00000 0.01759 0.01759 2.13938 A34 2.13068 -0.00071 0.00000 -0.00654 -0.00668 2.12400 A35 2.09993 0.00050 0.00000 0.00438 0.00424 2.10417 A36 2.05203 0.00021 0.00000 0.00304 0.00297 2.05500 A37 2.12569 -0.00005 0.00000 -0.00189 -0.00186 2.12382 A38 2.09374 -0.00019 0.00000 -0.00480 -0.00482 2.08892 A39 2.06375 0.00024 0.00000 0.00672 0.00670 2.07044 A40 2.08954 -0.00004 0.00000 -0.00123 -0.00122 2.08832 A41 2.07945 0.00038 0.00000 0.00447 0.00447 2.08391 A42 2.11420 -0.00034 0.00000 -0.00325 -0.00325 2.11095 A43 2.08061 0.00029 0.00000 0.00428 0.00425 2.08486 A44 2.17705 -0.00149 0.00000 -0.00813 -0.00816 2.16889 A45 2.02547 0.00120 0.00000 0.00398 0.00396 2.02943 A46 2.09654 -0.00023 0.00000 -0.00261 -0.00260 2.09394 A47 2.07552 0.00018 0.00000 0.00284 0.00283 2.07835 A48 2.11112 0.00004 0.00000 -0.00023 -0.00024 2.11089 A49 2.12193 -0.00018 0.00000 -0.00155 -0.00152 2.12041 A50 2.08539 0.00005 0.00000 0.00116 0.00114 2.08653 A51 2.07586 0.00013 0.00000 0.00039 0.00038 2.07624 A52 2.06453 0.00146 0.00000 -0.00106 -0.00106 2.06346 A53 1.84296 0.00207 0.00000 0.00675 0.00675 1.84971 A54 1.94934 -0.00110 0.00000 -0.01700 -0.01711 1.93223 A55 1.95115 -0.00093 0.00000 -0.01927 -0.01938 1.93176 A56 1.90581 0.00001 0.00000 0.00954 0.00954 1.91535 A57 1.90377 -0.00011 0.00000 0.01207 0.01207 1.91584 A58 1.90904 0.00014 0.00000 0.00907 0.00886 1.91790 A59 1.88657 0.00054 0.00000 -0.00192 -0.00192 1.88466 A60 1.80006 0.00011 0.00000 -0.00529 -0.00529 1.79476 A61 3.16866 -0.00146 0.00000 -0.02905 -0.02937 3.13929 A62 3.14449 0.00056 0.00000 0.02280 0.02296 3.16745 D1 -2.88323 -0.00078 0.00000 0.02419 0.02391 -2.85932 D2 1.15714 -0.00087 0.00000 0.00776 0.00803 1.16517 D3 -0.78561 -0.00174 0.00000 0.03418 0.03418 -0.75143 D4 -0.77694 -0.00073 0.00000 0.02642 0.02610 -0.75084 D5 -3.01976 -0.00082 0.00000 0.00999 0.01021 -3.00955 D6 1.32068 -0.00170 0.00000 0.03641 0.03636 1.35705 D7 1.26091 -0.00001 0.00000 0.02943 0.02921 1.29012 D8 -0.98191 -0.00010 0.00000 0.01300 0.01333 -0.96859 D9 -2.92466 -0.00097 0.00000 0.03942 0.03948 -2.88518 D10 -0.93484 -0.00105 0.00000 -0.12974 -0.12977 -1.06462 D11 2.24299 -0.00107 0.00000 -0.15926 -0.15925 2.08374 D12 -3.06140 -0.00094 0.00000 -0.13702 -0.13705 3.08474 D13 0.11644 -0.00095 0.00000 -0.16654 -0.16653 -0.05009 D14 1.17470 0.00103 0.00000 -0.11986 -0.11986 1.05483 D15 -1.93066 0.00102 0.00000 -0.14938 -0.14934 -2.08000 D16 -2.83564 -0.00130 0.00000 0.11322 0.11324 -2.72241 D17 1.26439 -0.00167 0.00000 0.11819 0.11826 1.38265 D18 -0.77833 -0.00025 0.00000 0.12872 0.12863 -0.64970 D19 0.61888 0.00037 0.00000 -0.01469 -0.01491 0.60397 D20 -2.61408 0.00045 0.00000 -0.00983 -0.01007 -2.62414 D21 2.85540 0.00021 0.00000 0.00067 0.00084 2.85624 D22 -0.37755 0.00029 0.00000 0.00552 0.00569 -0.37187 D23 -1.46999 -0.00124 0.00000 -0.08146 -0.08139 -1.55138 D24 1.58024 -0.00116 0.00000 -0.07660 -0.07655 1.50369 D25 -2.57175 0.00044 0.00000 -0.39645 -0.39710 -2.96886 D26 -0.34699 0.00016 0.00000 -0.37314 -0.37481 -0.72180 D27 1.69803 -0.00073 0.00000 -0.41368 -0.41136 1.28667 D28 3.05645 0.00007 0.00000 0.00982 0.00983 3.06628 D29 -0.08142 0.00006 0.00000 0.01293 0.01293 -0.06849 D30 0.00337 -0.00003 0.00000 0.00528 0.00528 0.00865 D31 -3.13450 -0.00003 0.00000 0.00839 0.00839 -3.12611 D32 -3.05592 -0.00006 0.00000 -0.01263 -0.01263 -3.06855 D33 0.09253 -0.00008 0.00000 -0.00755 -0.00756 0.08498 D34 0.00090 0.00001 0.00000 -0.00841 -0.00841 -0.00750 D35 -3.13383 -0.00002 0.00000 -0.00333 -0.00333 -3.13716 D36 -0.00531 0.00004 0.00000 0.00190 0.00190 -0.00341 D37 3.13728 0.00004 0.00000 0.00155 0.00154 3.13882 D38 3.13262 0.00005 0.00000 -0.00116 -0.00115 3.13147 D39 -0.00797 0.00004 0.00000 -0.00151 -0.00151 -0.00949 D40 0.00298 -0.00003 0.00000 -0.00642 -0.00641 -0.00344 D41 3.13903 -0.00001 0.00000 -0.00011 -0.00016 3.13887 D42 -3.13960 -0.00003 0.00000 -0.00607 -0.00605 3.13753 D43 -0.00355 -0.00000 0.00000 0.00024 0.00020 -0.00335 D44 0.00116 0.00001 0.00000 0.00341 0.00341 0.00457 D45 3.13030 0.00006 0.00000 0.00573 0.00573 3.13603 D46 -3.13495 -0.00000 0.00000 -0.00276 -0.00280 -3.13775 D47 -0.00580 0.00005 0.00000 -0.00044 -0.00048 -0.00628 D48 -0.02308 0.00016 0.00000 0.01366 0.01366 -0.00942 D49 3.11855 0.00002 0.00000 0.01256 0.01256 3.13111 D50 3.11302 0.00018 0.00000 0.01986 0.01986 3.13289 D51 -0.02853 0.00005 0.00000 0.01877 0.01877 -0.00976 D52 -0.00310 0.00000 0.00000 0.00422 0.00420 0.00110 D53 3.13160 0.00003 0.00000 -0.00087 -0.00088 3.13072 D54 -3.13209 -0.00005 0.00000 0.00189 0.00187 -3.13022 D55 0.00261 -0.00003 0.00000 -0.00321 -0.00322 -0.00060 D56 -3.11504 -0.00009 0.00000 -0.02226 -0.02219 -3.13723 D57 0.02081 0.00005 0.00000 -0.01527 -0.01522 0.00558 D58 -0.00874 -0.00007 0.00000 0.00651 0.00652 -0.00222 D59 3.12711 0.00007 0.00000 0.01351 0.01349 3.14059 D60 3.11386 0.00012 0.00000 0.02593 0.02602 3.13988 D61 -0.03067 0.00009 0.00000 0.02692 0.02701 -0.00366 D62 0.00691 0.00013 0.00000 -0.00209 -0.00212 0.00479 D63 -3.13762 0.00009 0.00000 -0.00110 -0.00113 -3.13875 D64 0.00420 -0.00001 0.00000 -0.00561 -0.00559 -0.00139 D65 -3.13512 0.00003 0.00000 -0.00459 -0.00457 -3.13969 D66 -3.13174 -0.00015 0.00000 -0.01246 -0.01245 3.13900 D67 0.01213 -0.00011 0.00000 -0.01144 -0.01143 0.00070 D68 0.00241 0.00004 0.00000 0.00012 0.00011 0.00252 D69 -3.12724 -0.00000 0.00000 -0.01315 -0.01312 -3.14037 D70 -3.14150 -0.00000 0.00000 -0.00091 -0.00091 3.14077 D71 0.01203 -0.00005 0.00000 -0.01418 -0.01415 -0.00212 D72 -0.00418 0.00002 0.00000 0.00418 0.00417 -0.00001 D73 3.13611 -0.00000 0.00000 0.00151 0.00150 3.13761 D74 3.12649 0.00004 0.00000 0.01624 0.01629 -3.14041 D75 -0.01640 0.00002 0.00000 0.01357 0.01362 -0.00279 D76 -0.15632 0.00089 0.00000 0.11297 0.11295 -0.04338 D77 2.99687 0.00085 0.00000 0.10007 0.10009 3.09696 D78 -0.00057 -0.00010 0.00000 -0.00320 -0.00317 -0.00374 D79 -3.13924 -0.00006 0.00000 -0.00419 -0.00416 3.13979 D80 -3.14083 -0.00008 0.00000 -0.00048 -0.00045 -3.14129 D81 0.00368 -0.00004 0.00000 -0.00146 -0.00144 0.00224 D82 -3.02365 -0.00035 0.00000 -0.01554 -0.01555 -3.03920 D83 -0.95408 0.00033 0.00000 -0.00907 -0.00924 -0.96332 D84 1.19145 -0.00098 0.00000 -0.02385 -0.02368 1.16777 Item Value Threshold Converged? Maximum Force 0.022126 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.544603 0.001800 NO RMS Displacement 0.108664 0.001200 NO Predicted change in Energy=-3.541200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009106 -0.223202 0.045854 2 6 0 0.031904 -0.232694 1.559656 3 6 0 1.328689 -0.084342 2.215854 4 6 0 2.377983 0.721177 1.705796 5 6 0 3.555581 0.905662 2.397007 6 6 0 3.734204 0.289642 3.641950 7 6 0 2.718282 -0.508486 4.186029 8 6 0 1.548730 -0.684036 3.482863 9 1 0 0.770834 -1.310571 3.904085 10 1 0 2.867594 -0.983759 5.144857 11 7 0 4.947288 0.479256 4.347344 12 8 0 5.832267 1.184503 3.834690 13 8 0 5.085275 -0.069471 5.463562 14 1 0 4.344939 1.521682 1.989995 15 1 0 2.262605 1.216464 0.750576 16 1 0 -0.510336 -1.098978 1.949205 17 6 0 -1.394346 0.006405 -0.530348 18 6 0 -2.447053 -0.871522 -0.278290 19 6 0 -3.716749 -0.663389 -0.811293 20 6 0 -3.952772 0.450967 -1.618893 21 6 0 -2.909911 1.340273 -1.883268 22 6 0 -1.650720 1.112620 -1.344389 23 1 0 -0.851489 1.813675 -1.561979 24 1 0 -3.098822 2.200923 -2.513706 25 8 0 -5.165269 0.748382 -2.191150 26 6 0 -6.263004 -0.176370 -1.990892 27 1 0 -7.080419 0.191371 -2.606740 28 1 0 -5.983756 -1.182223 -2.310915 29 1 0 -6.568366 -0.191434 -0.942068 30 1 0 -4.506997 -1.367218 -0.590273 31 1 0 -2.283010 -1.740271 0.348141 32 1 0 0.642509 0.563214 -0.342582 33 8 0 0.519257 -1.501957 -0.434225 34 1 0 0.847667 -1.370375 -1.332815 35 1 0 -0.706101 0.739966 2.042399 36 8 0 -1.475571 1.717255 2.559322 37 1 0 -1.238658 1.704308 3.495267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514386 0.000000 3 C 2.553013 1.460910 0.000000 4 C 3.057033 2.536792 1.417758 0.000000 5 C 4.416927 3.796487 2.443762 1.377877 0.000000 6 C 5.216060 4.279698 2.821367 2.402967 1.400454 7 C 4.965992 3.767032 2.447949 2.789163 2.429297 8 C 3.801612 2.490622 1.418930 2.412520 2.780948 9 H 4.083701 2.684061 2.159852 3.397558 3.864943 10 H 5.903700 4.632376 3.428737 3.869582 3.404984 11 N 6.600159 5.695532 4.237351 3.692916 2.433616 12 O 7.103418 6.389714 4.951041 4.083986 2.707025 13 O 7.438273 6.387776 4.965859 4.698442 3.562949 14 H 5.077599 4.676035 3.424630 2.142544 1.080845 15 H 2.780277 2.780413 2.170562 1.082159 2.116393 16 H 2.154288 1.093719 2.117216 3.422660 4.555303 17 C 1.517768 2.541549 3.868434 4.443164 5.820639 18 C 2.543418 3.151408 4.593108 5.454747 6.807879 19 C 3.830807 4.456377 5.912306 6.737842 8.101968 20 C 4.333404 5.142782 6.548716 7.155769 8.526990 21 C 3.818460 4.793977 6.066141 6.420785 7.766095 22 C 2.532212 3.615877 4.794260 5.068265 6.414550 23 H 2.728297 3.835702 4.756855 4.722435 5.993357 24 H 4.687652 5.684735 6.869791 7.070306 8.371014 25 O 5.703874 6.483954 7.892187 8.490440 9.855412 26 C 6.577368 7.227408 8.679804 9.441279 10.808749 27 H 7.563835 8.253716 9.697760 10.408652 11.775916 28 H 6.493884 7.216029 8.669996 9.469719 10.840790 29 H 6.633317 7.058604 8.505729 9.374497 10.716685 30 H 4.684491 5.148879 6.601163 7.552236 8.893536 31 H 2.750184 3.016518 4.390310 5.443051 6.729632 32 H 1.092673 2.150538 2.726861 2.689363 4.013553 33 O 1.464533 2.413318 3.112512 3.602343 4.799142 34 H 1.987660 3.213436 3.805038 3.993697 5.140497 35 H 2.323723 1.312920 2.202259 3.102456 4.279619 36 O 3.497630 2.659721 3.350761 4.070695 5.098777 37 H 4.138302 3.018757 3.380449 4.153173 4.982845 6 7 8 9 10 6 C 0.000000 7 C 1.401830 0.000000 8 C 2.397843 1.375904 0.000000 9 H 3.378011 2.124944 1.084018 0.000000 10 H 2.152044 1.080523 2.142769 2.458195 0.000000 11 N 1.416018 2.443384 3.694695 4.565384 2.664876 12 O 2.289060 3.561819 4.686567 5.643431 3.899639 13 O 2.296220 2.725340 4.099757 4.752546 2.419835 14 H 2.149390 3.404433 3.861688 4.945668 4.291030 15 H 3.374115 3.871103 3.403956 4.307657 4.951434 16 H 4.775958 3.971906 2.600777 2.346854 4.651439 17 C 6.617425 6.278777 5.024368 5.107507 7.166067 18 C 7.411108 6.836858 5.490693 5.295264 7.593985 19 C 8.732488 8.149040 6.794518 6.541562 8.884365 20 C 9.316228 8.894978 7.588325 7.477884 9.712062 21 C 8.704948 8.481204 7.264480 7.353115 9.390167 22 C 7.385004 7.231991 6.063565 6.267556 8.180482 23 H 7.101559 7.153691 6.119644 6.501592 8.163263 24 H 9.393367 9.277179 8.116746 8.276041 10.217334 25 O 10.650639 10.217559 8.906404 8.753770 11.015634 26 C 11.484348 10.905418 9.552115 9.247272 11.616308 27 H 12.490471 11.943453 10.597728 10.309648 12.666143 28 H 11.490941 10.880701 9.516008 9.179716 11.574728 29 H 11.286612 10.613187 9.257966 8.865750 11.256811 30 H 9.411392 8.703743 7.330008 6.932385 9.350046 31 H 7.153781 6.423364 5.062050 4.706946 7.078808 32 H 5.050734 5.095654 4.124427 4.643459 6.120140 33 O 5.491895 5.212432 4.131875 4.349810 6.075308 34 H 5.986321 5.890644 4.914601 5.237804 6.796308 35 H 4.741062 4.228497 3.031004 3.138775 5.036643 36 O 5.509258 5.018815 3.970583 4.002806 5.730930 37 H 5.172248 4.585955 3.670678 3.646188 5.177660 11 12 13 14 15 11 N 0.000000 12 O 1.242327 0.000000 13 O 1.251433 2.187161 0.000000 14 H 2.646993 2.393477 3.891727 0.000000 15 H 4.548378 4.717549 5.642104 2.442424 0.000000 16 H 6.166649 6.999854 6.687410 5.517538 3.806204 17 C 8.014474 8.524401 8.827129 6.448844 4.059347 18 C 8.825949 9.470533 9.505163 7.550080 5.253487 19 C 10.148040 10.778848 10.825995 8.809799 6.459563 20 C 10.714843 11.226158 11.494273 9.111669 6.695616 21 C 10.064663 10.447248 10.949259 8.226051 5.805806 22 C 8.736744 9.100721 9.649827 6.872655 4.440020 23 H 8.386095 8.613506 9.388804 6.301162 3.924557 24 H 10.713451 11.004526 11.652078 8.726641 6.353707 25 O 12.045254 12.547778 12.819405 10.417486 8.002884 26 C 12.894717 13.493886 13.578061 11.456845 9.063202 27 H 13.896327 14.464294 14.601436 12.387030 9.980706 28 H 12.906612 13.527315 13.572183 11.510468 9.117504 29 H 12.690075 13.359877 13.298659 11.429435 9.101278 30 H 10.824649 11.532214 11.416862 9.662313 7.368908 31 H 8.555532 9.304195 9.124184 7.567412 5.437541 32 H 6.366599 6.690978 7.338240 4.479684 2.060689 33 O 6.811466 7.325898 7.595026 5.445648 3.439888 34 H 7.245152 7.620810 8.114210 5.624586 3.610305 35 H 6.110773 6.794129 6.774923 5.111442 3.272473 36 O 6.781061 7.437398 7.394032 5.851558 4.182860 37 H 6.363389 7.098126 6.856574 5.785824 4.475507 16 17 18 19 20 16 H 0.000000 17 C 2.855088 0.000000 18 C 2.960463 1.393730 0.000000 19 C 4.253372 2.433333 1.392673 0.000000 20 C 5.194614 2.815690 2.411096 1.396322 0.000000 21 C 5.137679 2.430336 2.771683 2.411385 1.395821 22 C 4.127881 1.397176 2.389044 2.776125 2.410928 23 H 4.574751 2.150623 3.376975 3.861229 3.387944 24 H 6.124310 3.413921 3.855101 3.388853 2.142957 25 O 6.497975 4.186723 3.697542 2.448533 1.373347 26 C 7.033403 5.086298 4.240014 2.848167 2.422624 27 H 8.098619 6.056158 5.293345 3.907496 3.290199 28 H 6.936416 5.064182 4.091010 2.767196 2.696498 29 H 6.773686 5.194145 4.229461 2.893366 2.777068 30 H 4.742805 3.402797 2.141592 1.081072 2.161255 31 H 2.473264 2.147637 1.083536 2.135315 3.385093 32 H 3.056832 2.119922 3.407051 4.552732 4.770553 33 O 2.627393 2.438498 3.036571 4.334642 5.021593 34 H 3.562229 2.750653 3.495147 4.648193 5.142309 35 H 1.851681 2.762394 3.318645 4.379151 4.901984 36 O 3.038929 3.532657 3.962018 4.695890 5.019710 37 H 3.283165 4.371806 4.725976 5.503942 5.923842 21 22 23 24 25 21 C 0.000000 22 C 1.388444 0.000000 23 H 2.136454 1.085170 0.000000 24 H 1.083447 2.156085 2.471083 0.000000 25 O 2.351970 3.633418 4.487694 2.546394 0.000000 26 C 3.681714 4.832455 5.781759 3.992105 1.449239 27 H 4.385947 5.650120 6.520964 4.460950 2.037346 28 H 3.999298 4.997566 5.989697 4.450803 2.100357 29 H 4.076307 5.103494 6.089945 4.497905 2.100510 30 H 3.398974 3.857019 4.942168 4.291174 2.733476 31 H 3.855118 3.376896 4.281161 4.938494 4.576987 32 H 3.949331 2.562101 2.298393 4.625302 6.097686 33 O 4.683715 3.517558 3.760876 5.579073 6.361183 34 H 4.665833 3.522405 3.616327 5.451921 6.432827 35 H 4.541806 3.535748 3.763713 5.349542 6.148755 36 O 4.683593 3.954139 4.169400 5.348316 6.092583 37 H 5.643956 4.893072 5.073224 6.309880 6.976202 26 27 28 29 30 26 C 0.000000 27 H 1.087507 0.000000 28 H 1.091849 1.782398 0.000000 29 H 1.092476 1.783219 1.788065 0.000000 30 H 2.542324 3.621856 2.275005 2.399056 0.000000 31 H 4.874137 5.956316 4.591025 4.735801 2.442521 32 H 7.137928 8.056569 7.129394 7.274998 5.505028 33 O 7.083746 8.083456 6.775941 7.225634 5.030481 34 H 7.240190 8.180250 6.903652 7.519317 5.405904 35 H 6.927213 7.908690 7.106320 6.643847 5.081141 36 O 6.870937 7.773728 7.242231 6.468337 5.350090 37 H 7.673261 8.581937 8.034909 7.189545 6.066955 31 32 33 34 35 31 H 0.000000 32 H 3.787057 0.000000 33 O 2.919176 2.070875 0.000000 34 H 3.572613 2.182068 0.965728 0.000000 35 H 3.392451 2.745565 3.558285 4.273149 0.000000 36 O 4.182794 3.773475 4.827421 5.484489 1.346992 37 H 4.781234 4.423795 5.367617 6.092356 1.823293 36 37 36 O 0.000000 37 H 0.965551 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.673821 0.782606 -0.578177 2 6 0 0.192337 -0.436922 -0.341775 3 6 0 1.638128 -0.249033 -0.248803 4 6 0 2.244627 0.897002 0.324608 5 6 0 3.610568 0.999850 0.473516 6 6 0 4.436110 -0.051113 0.054912 7 6 0 3.876280 -1.205604 -0.509773 8 6 0 2.510605 -1.292508 -0.652918 9 1 0 2.084281 -2.183470 -1.099606 10 1 0 4.521891 -2.008914 -0.834440 11 7 0 5.839553 0.060188 0.206785 12 8 0 6.306083 1.099630 0.702050 13 8 0 6.561265 -0.893236 -0.162266 14 1 0 4.054141 1.883144 0.910849 15 1 0 1.629602 1.719668 0.665244 16 1 0 -0.057630 -1.225257 -1.057502 17 6 0 -2.144673 0.559910 -0.277147 18 6 0 -2.896759 -0.391654 -0.963716 19 6 0 -4.247628 -0.592273 -0.690873 20 6 0 -4.874336 0.172778 0.294850 21 6 0 -4.137099 1.131503 0.991731 22 6 0 -2.792027 1.317652 0.702067 23 1 0 -2.235002 2.068697 1.252748 24 1 0 -4.630342 1.724317 1.752745 25 8 0 -6.197854 0.053378 0.641443 26 6 0 -7.016623 -0.889560 -0.093932 27 1 0 -8.033180 -0.747135 0.265231 28 1 0 -6.972185 -0.685725 -1.165665 29 1 0 -6.695429 -1.915022 0.102961 30 1 0 -4.795299 -1.341888 -1.244814 31 1 0 -2.426594 -0.996178 -1.730231 32 1 0 -0.332907 1.612112 0.046028 33 8 0 -0.512773 1.194552 -1.974322 34 1 0 -0.730646 2.133411 -2.035191 35 1 0 -0.146297 -1.026562 0.781351 36 8 0 -0.492369 -1.660084 1.918572 37 1 0 0.219781 -2.302239 2.031563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0407830 0.0973472 0.0963019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.1545813832 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.96D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998527 -0.054250 -0.001001 0.000057 Ang= -6.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2898 1634. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-14 for 1567 1510. Error on total polarization charges = 0.02380 SCF Done: E(RB3LYP) = -1012.41943241 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869321 -0.000686300 -0.000735537 2 6 0.002417781 -0.000536142 0.002322956 3 6 -0.002973128 -0.001981706 -0.001483637 4 6 0.000822000 0.000051555 0.000379850 5 6 -0.002320303 -0.000228686 -0.001599474 6 6 -0.003657428 -0.000213865 -0.002235351 7 6 -0.001142191 -0.000016019 -0.000658590 8 6 0.000426184 -0.000070322 0.000356887 9 1 -0.000030145 0.000051814 -0.000009126 10 1 -0.000015758 0.000014143 -0.000056557 11 7 0.001681647 -0.003244128 0.007222827 12 8 0.002486060 -0.000531087 0.003132274 13 8 0.001979980 0.004440404 -0.006419585 14 1 -0.000354292 -0.000187667 0.000054296 15 1 0.000039629 -0.000178538 -0.000072792 16 1 0.000450692 -0.000644370 -0.000406403 17 6 0.000614909 0.000796105 0.000060082 18 6 -0.000025162 0.000183280 0.000065435 19 6 0.000186889 -0.000036031 0.000261645 20 6 -0.004789033 -0.000257088 -0.001140401 21 6 -0.000431563 0.000212255 -0.000055392 22 6 -0.000175585 -0.000256825 -0.000101954 23 1 -0.000074766 -0.000125007 -0.000020724 24 1 0.000036243 0.000006911 -0.000001737 25 8 -0.004565154 -0.006642677 0.001575402 26 6 0.008908521 0.005777568 -0.000275350 27 1 0.000946294 0.000787641 0.000143115 28 1 -0.000446761 0.000155943 -0.000332366 29 1 0.000199790 -0.000157868 -0.000190033 30 1 0.000160093 0.000062045 0.000194228 31 1 -0.000050706 -0.000420512 -0.000211203 32 1 -0.000988599 0.000817280 0.000665701 33 8 0.002888392 0.001387145 0.001411752 34 1 -0.001956287 -0.000498159 -0.000507039 35 1 0.000500263 0.002845297 -0.001111328 36 8 0.000190199 -0.000915000 -0.000238362 37 1 -0.000069383 0.000238612 0.000016491 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908521 RMS 0.001997291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011548990 RMS 0.001443346 Search for a saddle point. Step number 9 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08022 -0.00306 0.00095 0.00138 0.00231 Eigenvalues --- 0.00292 0.00493 0.00803 0.00893 0.01242 Eigenvalues --- 0.01406 0.01611 0.01669 0.01686 0.01719 Eigenvalues --- 0.01788 0.01880 0.02001 0.02052 0.02142 Eigenvalues --- 0.02184 0.02309 0.02389 0.02533 0.02600 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04033 Eigenvalues --- 0.04653 0.05009 0.05466 0.06126 0.07091 Eigenvalues --- 0.07372 0.08395 0.08417 0.08497 0.08947 Eigenvalues --- 0.10208 0.10702 0.10715 0.11017 0.11189 Eigenvalues --- 0.11800 0.11888 0.12512 0.12590 0.13698 Eigenvalues --- 0.14328 0.14987 0.15574 0.15813 0.16729 Eigenvalues --- 0.17053 0.17241 0.17392 0.17880 0.18250 Eigenvalues --- 0.19087 0.19330 0.19507 0.19726 0.20251 Eigenvalues --- 0.20975 0.21157 0.24120 0.24460 0.24783 Eigenvalues --- 0.25063 0.27934 0.29331 0.29591 0.31197 Eigenvalues --- 0.31507 0.32554 0.32952 0.33313 0.33471 Eigenvalues --- 0.33841 0.34630 0.34823 0.35075 0.35563 Eigenvalues --- 0.35799 0.36004 0.36036 0.36374 0.36418 Eigenvalues --- 0.37268 0.37811 0.39522 0.41130 0.41432 Eigenvalues --- 0.42569 0.43537 0.43568 0.44614 0.46010 Eigenvalues --- 0.48919 0.50556 0.51183 0.51721 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69582 -0.66281 0.12327 -0.09354 0.08392 D7 D1 D4 A11 D19 1 -0.06811 -0.06358 -0.06301 0.06061 0.05189 RFO step: Lambda0=1.113660223D-05 Lambda=-5.06389908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20846474 RMS(Int)= 0.01496358 Iteration 2 RMS(Cart)= 0.01842115 RMS(Int)= 0.00076978 Iteration 3 RMS(Cart)= 0.00066316 RMS(Int)= 0.00035903 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00035902 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00080 0.00000 0.00135 0.00135 2.86313 R2 2.86817 -0.00042 0.00000 -0.00156 -0.00156 2.86660 R3 2.06485 -0.00024 0.00000 0.00264 0.00264 2.06749 R4 2.76757 -0.00074 0.00000 -0.01347 -0.01347 2.75410 R5 2.76072 -0.00355 0.00000 -0.02143 -0.02143 2.73929 R6 2.06683 0.00014 0.00000 0.00037 0.00037 2.06720 R7 2.48106 0.00077 0.00000 0.01538 0.01538 2.49644 R8 2.67917 -0.00030 0.00000 0.00162 0.00162 2.68079 R9 2.68139 -0.00022 0.00000 0.00093 0.00093 2.68231 R10 2.60381 -0.00086 0.00000 -0.00372 -0.00372 2.60009 R11 2.04498 -0.00002 0.00000 -0.00020 -0.00020 2.04479 R12 2.64647 0.00142 0.00000 0.00277 0.00277 2.64924 R13 2.04250 -0.00038 0.00000 -0.00079 -0.00079 2.04171 R14 2.64907 0.00058 0.00000 0.00067 0.00067 2.64974 R15 2.67589 0.00732 0.00000 0.03758 0.03758 2.71347 R16 2.60008 -0.00057 0.00000 -0.00175 -0.00175 2.59833 R17 2.04189 -0.00006 0.00000 0.00039 0.00039 2.04228 R18 2.04850 -0.00001 0.00000 0.00017 0.00017 2.04867 R19 2.34766 0.00018 0.00000 0.00368 0.00368 2.35134 R20 2.36487 -0.00746 0.00000 -0.03203 -0.03203 2.33284 R21 2.63377 0.00020 0.00000 -0.00092 -0.00091 2.63285 R22 2.64028 -0.00025 0.00000 -0.00111 -0.00111 2.63917 R23 2.63177 -0.00015 0.00000 0.00197 0.00198 2.63375 R24 2.04759 0.00021 0.00000 0.00042 0.00042 2.04801 R25 2.63867 0.00014 0.00000 -0.00084 -0.00085 2.63782 R26 2.04293 -0.00012 0.00000 -0.00013 -0.00013 2.04280 R27 2.63772 -0.00021 0.00000 0.00231 0.00230 2.64002 R28 2.59525 -0.00485 0.00000 -0.01041 -0.01041 2.58484 R29 2.62378 -0.00012 0.00000 -0.00267 -0.00267 2.62111 R30 2.04742 -0.00000 0.00000 0.00008 0.00008 2.04750 R31 2.05067 -0.00013 0.00000 -0.00114 -0.00114 2.04953 R32 2.73866 -0.01155 0.00000 -0.09394 -0.09394 2.64473 R33 2.05509 -0.00053 0.00000 0.00003 0.00003 2.05512 R34 2.06330 -0.00016 0.00000 0.00370 0.00370 2.06699 R35 2.06448 -0.00023 0.00000 0.00252 0.00252 2.06700 R36 1.82496 -0.00026 0.00000 -0.00051 -0.00051 1.82445 R37 2.54545 -0.00065 0.00000 -0.01944 -0.01945 2.52600 R38 1.82463 -0.00000 0.00000 0.00016 0.00016 1.82479 A1 1.98794 -0.00032 0.00000 -0.02000 -0.02009 1.96786 A2 1.92167 0.00017 0.00000 -0.00465 -0.00481 1.91685 A3 1.88855 -0.00044 0.00000 0.00738 0.00747 1.89603 A4 1.87595 -0.00020 0.00000 -0.00362 -0.00384 1.87211 A5 1.91443 0.00061 0.00000 0.01428 0.01433 1.92877 A6 1.87208 0.00022 0.00000 0.00823 0.00823 1.88031 A7 2.06281 0.00142 0.00000 0.01170 0.01141 2.07422 A8 1.92577 -0.00007 0.00000 -0.00044 0.00118 1.92695 A9 1.92589 -0.00235 0.00000 -0.09606 -0.09567 1.83023 A10 1.93963 -0.00116 0.00000 -0.00860 -0.00996 1.92967 A11 1.83234 0.00079 0.00000 0.02312 0.02191 1.85425 A12 1.74888 0.00132 0.00000 0.07904 0.07891 1.82779 A13 2.15683 0.00026 0.00000 0.00034 0.00034 2.15717 A14 2.08957 -0.00018 0.00000 0.00161 0.00161 2.09118 A15 2.03376 -0.00009 0.00000 -0.00206 -0.00206 2.03170 A16 2.12719 0.00012 0.00000 0.00143 0.00142 2.12861 A17 2.09289 -0.00010 0.00000 -0.00374 -0.00374 2.08915 A18 2.06309 -0.00002 0.00000 0.00234 0.00234 2.06543 A19 2.08985 0.00064 0.00000 0.00213 0.00212 2.09197 A20 2.10780 -0.00044 0.00000 -0.00206 -0.00206 2.10574 A21 2.08553 -0.00019 0.00000 -0.00007 -0.00007 2.08546 A22 2.09789 -0.00146 0.00000 -0.00472 -0.00473 2.09317 A23 2.08656 0.00244 0.00000 0.01572 0.01571 2.10227 A24 2.09873 -0.00097 0.00000 -0.01099 -0.01099 2.08773 A25 2.08324 0.00068 0.00000 0.00357 0.00357 2.08681 A26 2.08828 -0.00033 0.00000 -0.00137 -0.00137 2.08691 A27 2.11162 -0.00035 0.00000 -0.00218 -0.00218 2.10944 A28 2.13440 0.00011 0.00000 -0.00028 -0.00029 2.13411 A29 2.07141 -0.00009 0.00000 -0.00021 -0.00022 2.07119 A30 2.07732 -0.00002 0.00000 0.00056 0.00056 2.07788 A31 2.07227 0.00390 0.00000 0.01224 0.01224 2.08450 A32 2.07154 0.00165 0.00000 0.01065 0.01065 2.08219 A33 2.13938 -0.00555 0.00000 -0.02289 -0.02289 2.11650 A34 2.12400 -0.00046 0.00000 -0.00278 -0.00281 2.12119 A35 2.10417 0.00052 0.00000 0.00256 0.00253 2.10669 A36 2.05500 -0.00007 0.00000 0.00030 0.00029 2.05529 A37 2.12382 0.00005 0.00000 0.00115 0.00115 2.12497 A38 2.08892 0.00016 0.00000 -0.00050 -0.00052 2.08840 A39 2.07044 -0.00022 0.00000 -0.00063 -0.00065 2.06979 A40 2.08832 -0.00013 0.00000 -0.00150 -0.00150 2.08682 A41 2.08391 -0.00012 0.00000 -0.00225 -0.00225 2.08166 A42 2.11095 0.00024 0.00000 0.00376 0.00376 2.11470 A43 2.08486 0.00005 0.00000 -0.00096 -0.00096 2.08390 A44 2.16889 0.00124 0.00000 0.00753 0.00753 2.17642 A45 2.02943 -0.00128 0.00000 -0.00658 -0.00658 2.02285 A46 2.09394 0.00003 0.00000 0.00196 0.00196 2.09590 A47 2.07835 0.00002 0.00000 -0.00171 -0.00171 2.07665 A48 2.11089 -0.00005 0.00000 -0.00026 -0.00026 2.11063 A49 2.12041 0.00006 0.00000 -0.00096 -0.00095 2.11946 A50 2.08653 -0.00004 0.00000 0.00009 0.00009 2.08663 A51 2.07624 -0.00002 0.00000 0.00086 0.00086 2.07710 A52 2.06346 -0.00140 0.00000 0.00166 0.00166 2.06512 A53 1.84971 -0.00191 0.00000 -0.00374 -0.00376 1.84595 A54 1.93223 0.00074 0.00000 0.01967 0.01953 1.95176 A55 1.93176 0.00028 0.00000 0.01977 0.01963 1.95139 A56 1.91535 0.00026 0.00000 -0.01180 -0.01182 1.90352 A57 1.91584 0.00043 0.00000 -0.01254 -0.01256 1.90328 A58 1.91790 0.00014 0.00000 -0.01146 -0.01169 1.90621 A59 1.88466 -0.00005 0.00000 0.00086 0.00086 1.88552 A60 1.79476 0.00041 0.00000 0.00646 0.00646 1.80122 A61 3.13929 0.00078 0.00000 0.04108 0.04048 3.17977 A62 3.16745 0.00029 0.00000 -0.03067 -0.03052 3.13692 D1 -2.85932 -0.00070 0.00000 -0.12579 -0.12620 -2.98552 D2 1.16517 -0.00025 0.00000 -0.12354 -0.12334 1.04183 D3 -0.75143 -0.00055 0.00000 -0.16667 -0.16661 -0.91803 D4 -0.75084 -0.00106 0.00000 -0.14769 -0.14802 -0.89886 D5 -3.00955 -0.00061 0.00000 -0.14545 -0.14515 3.12849 D6 1.35705 -0.00091 0.00000 -0.18858 -0.18842 1.16862 D7 1.29012 -0.00095 0.00000 -0.13612 -0.13648 1.15364 D8 -0.96859 -0.00050 0.00000 -0.13387 -0.13361 -1.10220 D9 -2.88518 -0.00080 0.00000 -0.17701 -0.17688 -3.06206 D10 -1.06462 -0.00004 0.00000 -0.13400 -0.13393 -1.19855 D11 2.08374 0.00004 0.00000 -0.14678 -0.14671 1.93703 D12 3.08474 0.00010 0.00000 -0.11242 -0.11246 2.97228 D13 -0.05009 0.00018 0.00000 -0.12520 -0.12523 -0.17532 D14 1.05483 -0.00038 0.00000 -0.12772 -0.12775 0.92708 D15 -2.08000 -0.00029 0.00000 -0.14050 -0.14053 -2.22052 D16 -2.72241 -0.00132 0.00000 -0.20918 -0.20916 -2.93156 D17 1.38265 -0.00103 0.00000 -0.19846 -0.19846 1.18419 D18 -0.64970 -0.00123 0.00000 -0.20622 -0.20624 -0.85595 D19 0.60397 -0.00068 0.00000 -0.05264 -0.05301 0.55096 D20 -2.62414 -0.00078 0.00000 -0.05427 -0.05464 -2.67878 D21 2.85624 -0.00062 0.00000 -0.05102 -0.05069 2.80555 D22 -0.37187 -0.00072 0.00000 -0.05265 -0.05232 -0.42419 D23 -1.55138 0.00082 0.00000 0.04734 0.04738 -1.50400 D24 1.50369 0.00072 0.00000 0.04571 0.04575 1.54944 D25 -2.96886 -0.00041 0.00000 -0.27878 -0.28061 3.03372 D26 -0.72180 0.00053 0.00000 -0.31440 -0.31580 -1.03761 D27 1.28667 0.00007 0.00000 -0.27779 -0.27456 1.01211 D28 3.06628 -0.00018 0.00000 -0.01048 -0.01048 3.05580 D29 -0.06849 -0.00020 0.00000 -0.01629 -0.01628 -0.08477 D30 0.00865 -0.00008 0.00000 -0.00906 -0.00906 -0.00041 D31 -3.12611 -0.00010 0.00000 -0.01487 -0.01487 -3.14098 D32 -3.06855 0.00018 0.00000 0.00965 0.00965 -3.05890 D33 0.08498 0.00006 0.00000 0.00194 0.00193 0.08691 D34 -0.00750 0.00011 0.00000 0.00823 0.00823 0.00073 D35 -3.13716 -0.00002 0.00000 0.00052 0.00052 -3.13665 D36 -0.00341 0.00001 0.00000 0.00382 0.00381 0.00041 D37 3.13882 0.00001 0.00000 0.00044 0.00043 3.13925 D38 3.13147 0.00002 0.00000 0.00951 0.00952 3.14099 D39 -0.00949 0.00003 0.00000 0.00614 0.00614 -0.00335 D40 -0.00344 0.00005 0.00000 0.00274 0.00274 -0.00069 D41 3.13887 -0.00002 0.00000 -0.00247 -0.00251 3.13637 D42 3.13753 0.00004 0.00000 0.00607 0.00609 -3.13957 D43 -0.00335 -0.00002 0.00000 0.00086 0.00084 -0.00251 D44 0.00457 -0.00002 0.00000 -0.00357 -0.00357 0.00100 D45 3.13603 -0.00003 0.00000 -0.00108 -0.00107 3.13496 D46 -3.13775 0.00005 0.00000 0.00169 0.00165 -3.13610 D47 -0.00628 0.00004 0.00000 0.00418 0.00415 -0.00213 D48 -0.00942 0.00004 0.00000 0.01500 0.01501 0.00558 D49 3.13111 0.00007 0.00000 0.01495 0.01496 -3.13711 D50 3.13289 -0.00003 0.00000 0.00978 0.00977 -3.14053 D51 -0.00976 0.00000 0.00000 0.00973 0.00972 -0.00004 D52 0.00110 -0.00006 0.00000 -0.00213 -0.00214 -0.00104 D53 3.13072 0.00006 0.00000 0.00560 0.00560 3.13632 D54 -3.13022 -0.00005 0.00000 -0.00466 -0.00468 -3.13490 D55 -0.00060 0.00007 0.00000 0.00307 0.00306 0.00246 D56 -3.13723 0.00001 0.00000 -0.01505 -0.01503 3.13092 D57 0.00558 -0.00011 0.00000 -0.02283 -0.02282 -0.01724 D58 -0.00222 -0.00007 0.00000 -0.00261 -0.00261 -0.00483 D59 3.14059 -0.00019 0.00000 -0.01040 -0.01040 3.13019 D60 3.13988 -0.00001 0.00000 0.01564 0.01565 -3.12765 D61 -0.00366 -0.00002 0.00000 0.01467 0.01468 0.01103 D62 0.00479 0.00008 0.00000 0.00337 0.00336 0.00815 D63 -3.13875 0.00006 0.00000 0.00240 0.00239 -3.13636 D64 -0.00139 0.00006 0.00000 0.00100 0.00100 -0.00039 D65 -3.13969 0.00007 0.00000 -0.00070 -0.00070 -3.14039 D66 3.13900 0.00019 0.00000 0.00870 0.00871 -3.13548 D67 0.00070 0.00019 0.00000 0.00700 0.00700 0.00770 D68 0.00252 -0.00006 0.00000 -0.00005 -0.00005 0.00247 D69 -3.14037 0.00005 0.00000 -0.00274 -0.00275 3.14006 D70 3.14077 -0.00006 0.00000 0.00167 0.00168 -3.14074 D71 -0.00212 0.00004 0.00000 -0.00103 -0.00103 -0.00315 D72 -0.00001 0.00006 0.00000 0.00079 0.00079 0.00078 D73 3.13761 0.00002 0.00000 -0.00036 -0.00035 3.13726 D74 -3.14041 -0.00004 0.00000 0.00326 0.00325 -3.13716 D75 -0.00279 -0.00008 0.00000 0.00212 0.00211 -0.00067 D76 -0.04338 -0.00026 0.00000 0.06558 0.06558 0.02220 D77 3.09696 -0.00016 0.00000 0.06297 0.06297 -3.12326 D78 -0.00374 -0.00007 0.00000 -0.00251 -0.00251 -0.00625 D79 3.13979 -0.00006 0.00000 -0.00155 -0.00155 3.13824 D80 -3.14129 -0.00003 0.00000 -0.00134 -0.00134 3.14055 D81 0.00224 -0.00002 0.00000 -0.00038 -0.00038 0.00186 D82 -3.03920 -0.00062 0.00000 -0.12294 -0.12294 3.12105 D83 -0.96332 -0.00104 0.00000 -0.12872 -0.12888 -1.09220 D84 1.16777 -0.00016 0.00000 -0.11633 -0.11617 1.05160 Item Value Threshold Converged? Maximum Force 0.011549 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.741882 0.001800 NO RMS Displacement 0.211536 0.001200 NO Predicted change in Energy=-4.486413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009491 -0.103708 0.024680 2 6 0 0.042876 -0.096610 1.539398 3 6 0 1.326779 -0.045007 2.210350 4 6 0 2.464248 0.615428 1.678884 5 6 0 3.637951 0.728911 2.387875 6 6 0 3.731590 0.181480 3.675091 7 6 0 2.629358 -0.478980 4.236336 8 6 0 1.463015 -0.585023 3.515944 9 1 0 0.617580 -1.101680 3.955935 10 1 0 2.709917 -0.904203 5.226625 11 7 0 4.952354 0.286954 4.423717 12 8 0 5.927953 0.874764 3.922811 13 8 0 5.012833 -0.206970 5.553467 14 1 0 4.492244 1.234662 1.961590 15 1 0 2.418966 1.047470 0.687859 16 1 0 -0.566486 -0.912887 1.938172 17 6 0 -1.392310 0.058236 -0.531949 18 6 0 -2.352825 -0.940900 -0.389561 19 6 0 -3.645720 -0.791780 -0.888196 20 6 0 -3.997470 0.386415 -1.548948 21 6 0 -3.045297 1.397129 -1.702383 22 6 0 -1.763095 1.226289 -1.201750 23 1 0 -1.036850 2.020969 -1.333411 24 1 0 -3.324405 2.307185 -2.219919 25 8 0 -5.231818 0.642832 -2.079622 26 6 0 -6.231052 -0.326367 -1.935176 27 1 0 -7.118136 0.091441 -2.405526 28 1 0 -5.966714 -1.261096 -2.437987 29 1 0 -6.448233 -0.532394 -0.883130 30 1 0 -4.359504 -1.592477 -0.754186 31 1 0 -2.095123 -1.864404 0.115674 32 1 0 0.610643 0.723825 -0.363640 33 8 0 0.606395 -1.346238 -0.448450 34 1 0 0.755778 -1.263199 -1.398658 35 1 0 -0.600340 1.003558 1.887396 36 8 0 -1.282603 2.109842 2.199521 37 1 0 -1.348839 2.063979 3.161789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515103 0.000000 3 C 2.552616 1.449568 0.000000 4 C 3.046207 2.527746 1.418614 0.000000 5 C 4.409497 3.784965 2.443763 1.375909 0.000000 6 C 5.221193 4.271433 2.824869 2.404020 1.401918 7 C 4.974191 3.756271 2.447379 2.786674 2.427564 8 C 3.812259 2.482353 1.419420 2.412123 2.780163 9 H 4.101279 2.679571 2.160229 3.397589 3.864262 10 H 5.915516 4.621792 3.427711 3.867312 3.403940 11 N 6.628427 5.706960 4.260750 3.719231 2.463257 12 O 7.154091 6.423267 4.994928 4.135180 2.760690 13 O 7.457318 6.389476 4.978922 4.709992 3.575912 14 H 5.063391 4.663412 3.423391 2.139192 1.080426 15 H 2.751470 2.771253 2.168953 1.082054 2.116001 16 H 2.155916 1.093915 2.100416 3.404163 4.535970 17 C 1.516940 2.524721 3.863199 4.480099 5.854802 18 C 2.540280 3.189528 4.593653 5.468529 6.811154 19 C 3.829798 4.470146 5.906302 6.775090 8.130006 20 C 4.332696 5.108384 6.531927 7.226696 8.597414 21 C 3.816672 4.719874 6.041877 6.511459 7.864002 22 C 2.532802 3.539137 4.775557 5.151857 6.504160 23 H 2.730108 3.728670 4.734262 4.827748 6.113194 24 H 4.686736 5.590105 6.840585 7.181310 8.496888 25 O 5.697081 6.439447 7.867158 8.564844 9.931704 26 C 6.544844 7.175487 8.624694 9.463437 10.825876 27 H 7.533063 8.177889 9.625046 10.429719 11.793068 28 H 6.566529 7.300054 8.733896 9.568233 10.931544 29 H 6.535295 6.942121 8.382003 9.344181 10.678083 30 H 4.680938 5.184505 6.596738 7.573524 8.900599 31 H 2.745493 3.118192 4.405370 5.420430 6.690016 32 H 1.094069 2.148728 2.780176 2.760345 4.090899 33 O 1.457405 2.414677 3.046535 3.438794 4.641262 34 H 1.981731 3.240577 3.851620 3.989909 5.158804 35 H 2.251142 1.321060 2.217561 3.096098 4.276566 36 O 3.361434 2.657270 3.384134 4.067337 5.114127 37 H 4.047886 3.039271 3.537229 4.340155 5.220098 6 7 8 9 10 6 C 0.000000 7 C 1.402184 0.000000 8 C 2.399852 1.374978 0.000000 9 H 3.379710 2.124531 1.084107 0.000000 10 H 2.151692 1.080730 2.140811 2.455917 0.000000 11 N 1.435907 2.453177 3.709431 4.575740 2.663088 12 O 2.316466 3.579336 4.715102 5.666347 3.901333 13 O 2.306680 2.736746 4.110430 4.761394 2.428246 14 H 2.150320 3.403144 3.860505 4.944586 4.290907 15 H 3.375867 3.868592 3.402490 4.306294 4.949149 16 H 4.763191 3.960208 2.591473 2.347131 4.642071 17 C 6.630892 6.260907 4.995208 5.052343 7.135526 18 C 7.402786 6.814282 5.471769 5.266165 7.561366 19 C 8.729005 8.107729 6.748212 6.460446 8.820306 20 C 9.331182 8.839302 7.510906 7.335997 9.620973 21 C 8.736202 8.425549 7.175286 7.188691 9.296761 22 C 7.420699 7.195441 5.995438 6.139119 8.116086 23 H 7.155895 7.121299 6.046218 6.361231 8.101170 24 H 9.436993 9.213753 8.011516 8.080890 10.108268 25 O 10.661720 10.146323 8.811287 8.584098 10.901639 26 C 11.444966 10.798968 9.432936 9.066976 11.470232 27 H 12.437788 11.809036 10.447850 10.086279 12.483255 28 H 11.554560 10.911038 9.545012 9.179356 11.582642 29 H 11.176574 10.421825 9.052208 8.582910 11.015401 30 H 9.393148 8.659640 7.290453 6.870042 9.285501 31 H 7.127811 6.420278 5.085174 4.763204 7.080411 32 H 5.132816 5.165436 4.182200 4.689483 6.189386 33 O 5.394846 5.176073 4.126701 4.411184 6.068499 34 H 6.056855 5.989863 5.011329 5.358812 6.916785 35 H 4.757866 4.259858 3.071350 3.192838 5.074230 36 O 5.571178 5.114103 4.066164 4.124265 5.847054 37 H 5.442246 4.842246 3.879325 3.810364 5.435729 11 12 13 14 15 11 N 0.000000 12 O 1.244275 0.000000 13 O 1.234485 2.160238 0.000000 14 H 2.678045 2.457067 3.905240 0.000000 15 H 4.577453 4.775744 5.654725 2.440474 0.000000 16 H 6.170506 7.022266 6.685618 5.495750 3.784073 17 C 8.053924 8.608011 8.839032 6.498437 4.122176 18 C 8.834077 9.511281 9.492690 7.557509 5.280572 19 C 10.164003 10.843356 10.807755 8.857438 6.530483 20 C 10.760203 11.344278 11.488340 9.225976 6.827221 21 C 10.135285 10.603531 10.961476 8.382458 5.974419 22 C 8.810533 9.248617 9.674730 7.009712 4.592628 23 H 8.486571 8.800575 9.433529 6.484303 4.120181 24 H 10.803887 11.197816 11.672877 8.929463 6.559601 25 O 12.088731 12.673732 12.803870 10.546992 8.145992 26 C 12.879451 13.549912 13.509959 11.515671 9.142787 27 H 13.869878 14.521084 14.511893 12.457109 10.071709 28 H 12.988668 13.656674 13.620755 11.617869 9.242295 29 H 12.601878 13.350923 13.148830 11.441545 9.142822 30 H 10.819133 11.566907 11.381863 9.680991 7.415960 31 H 8.535485 9.293389 9.101633 7.510328 5.402167 32 H 6.477662 6.831561 7.433560 4.553512 2.116702 33 O 6.729984 7.236004 7.532439 5.250634 3.210366 34 H 7.342635 7.722714 8.220109 5.611752 3.529722 35 H 6.146450 6.839452 6.812721 5.098365 3.249157 36 O 6.866197 7.515801 7.499939 5.845631 4.137073 37 H 6.667482 7.412495 7.165766 6.020506 4.620604 16 17 18 19 20 16 H 0.000000 17 C 2.779669 0.000000 18 C 2.934303 1.393247 0.000000 19 C 4.181471 2.434604 1.393718 0.000000 20 C 5.061604 2.815820 2.410560 1.395874 0.000000 21 C 4.973360 2.427945 2.769368 2.411375 1.397039 22 C 3.983348 1.396590 2.388335 2.777624 2.412128 23 H 4.419503 2.149654 3.375694 3.862121 3.388730 24 H 5.938409 3.411745 3.852822 3.388261 2.143030 25 O 6.350453 4.180774 3.695012 2.448125 1.367838 26 C 6.887244 5.052761 4.219860 2.827847 2.376157 27 H 7.924677 6.024655 5.276176 3.891021 3.249507 28 H 6.959488 5.128235 4.166386 2.830040 2.717095 29 H 6.534483 5.102404 4.145221 2.814495 2.700697 30 H 4.700810 3.402717 2.141090 1.081001 2.163038 31 H 2.561955 2.147069 1.083759 2.136031 3.384682 32 H 3.059869 2.117347 3.399136 4.548499 4.770063 33 O 2.694329 2.444247 2.987432 4.310601 5.040710 34 H 3.606319 2.666770 3.284139 4.456006 5.033605 35 H 1.917416 2.715525 3.469388 4.494606 4.871326 36 O 3.117373 3.417901 4.141949 4.851569 4.938797 37 H 3.312257 4.203403 4.759136 5.461996 5.658666 21 22 23 24 25 21 C 0.000000 22 C 1.387033 0.000000 23 H 2.135223 1.084566 0.000000 24 H 1.083489 2.154691 2.469965 0.000000 25 O 2.343534 3.625344 4.478153 2.535346 0.000000 26 C 3.629555 4.786574 5.731653 3.932592 1.399529 27 H 4.334426 5.604767 6.469509 4.397314 1.992094 28 H 4.017705 5.038430 6.024583 4.445445 2.072062 29 H 3.996775 5.014479 6.000457 4.428151 2.071814 30 H 3.400583 3.858380 4.942927 4.292689 2.741227 31 H 3.853020 3.376127 4.279710 4.936425 4.576507 32 H 3.951135 2.567009 2.310253 4.630054 6.089787 33 O 4.736377 3.577687 3.849869 5.651265 6.379801 34 H 4.649491 3.546977 3.742129 5.483613 6.320441 35 H 4.361103 3.308237 3.405768 5.098040 6.108841 36 O 4.340495 3.546855 3.542583 4.872304 6.004954 37 H 5.194499 4.462489 4.506219 5.738013 6.676045 26 27 28 29 30 26 C 0.000000 27 H 1.087525 0.000000 28 H 1.093806 1.776564 0.000000 29 H 1.093807 1.776409 1.783380 0.000000 30 H 2.549601 3.629402 2.351197 2.345888 0.000000 31 H 4.865948 5.950835 4.677006 4.660625 2.440905 32 H 7.097987 8.018930 7.176660 7.188580 5.497285 33 O 7.071151 8.097249 6.868134 7.114708 4.981391 34 H 7.069745 8.052785 6.802360 7.259312 5.166225 35 H 6.934384 7.857659 7.255037 6.650776 5.277184 36 O 6.893328 7.702846 7.403418 6.570227 5.647908 37 H 7.451765 8.256554 7.983632 7.007592 6.145619 31 32 33 34 35 31 H 0.000000 32 H 3.774897 0.000000 33 O 2.808013 2.071804 0.000000 34 H 3.283640 2.245126 0.965457 0.000000 35 H 3.687625 2.571360 3.526178 4.216088 0.000000 36 O 4.560398 3.474942 4.746004 5.336600 1.336701 37 H 5.026723 4.250205 5.337261 6.024717 1.819017 36 37 36 O 0.000000 37 H 0.965635 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.675981 0.876566 -0.386588 2 6 0 0.182085 -0.362497 -0.231721 3 6 0 1.623914 -0.215594 -0.203503 4 6 0 2.286744 0.924137 0.320078 5 6 0 3.657492 0.987036 0.421174 6 6 0 4.439049 -0.097484 -0.001152 7 6 0 3.822011 -1.242796 -0.524263 8 6 0 2.451202 -1.291324 -0.619617 9 1 0 1.983090 -2.178917 -1.029908 10 1 0 4.430394 -2.073006 -0.853803 11 7 0 5.870849 -0.042891 0.092642 12 8 0 6.414739 0.974669 0.558447 13 8 0 6.538588 -1.008170 -0.289870 14 1 0 4.140481 1.866739 0.821380 15 1 0 1.707494 1.774962 0.653855 16 1 0 -0.112357 -1.123818 -0.959967 17 6 0 -2.152913 0.596487 -0.183281 18 6 0 -2.882320 -0.164922 -1.093972 19 6 0 -4.236427 -0.435521 -0.905238 20 6 0 -4.888022 0.064774 0.223298 21 6 0 -4.171600 0.832227 1.144968 22 6 0 -2.825430 1.092722 0.935618 23 1 0 -2.286920 1.693111 1.660755 24 1 0 -4.685025 1.220582 2.016474 25 8 0 -6.210285 -0.134392 0.511280 26 6 0 -6.970830 -0.914933 -0.366791 27 1 0 -7.968916 -0.955884 0.063161 28 1 0 -7.029040 -0.466841 -1.362902 29 1 0 -6.576766 -1.931736 -0.451872 30 1 0 -4.763250 -1.031816 -1.636985 31 1 0 -2.393596 -0.556325 -1.978553 32 1 0 -0.382631 1.626106 0.354440 33 8 0 -0.440989 1.443504 -1.708477 34 1 0 -0.836447 2.323974 -1.730656 35 1 0 -0.160793 -0.867922 0.939679 36 8 0 -0.555967 -1.364038 2.116316 37 1 0 -0.084202 -2.204824 2.170796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0701264 0.0968637 0.0963350 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1556.2223518256 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.64D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999434 -0.033615 0.000654 0.001396 Ang= -3.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1996 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2697 1880. Error on total polarization charges = 0.02362 SCF Done: E(RB3LYP) = -1012.42049166 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441301 -0.000357926 -0.000198373 2 6 -0.001204834 -0.001952864 -0.002592929 3 6 0.002279347 0.000835319 0.000584216 4 6 -0.000531914 -0.000146130 -0.000150671 5 6 0.001950962 -0.000023956 0.001663122 6 6 0.002455993 0.000127976 0.001858296 7 6 0.000827114 -0.000024205 0.000362427 8 6 -0.000187522 0.000070120 -0.000292636 9 1 0.000006112 -0.000004255 0.000014403 10 1 0.000009892 -0.000010251 0.000031911 11 7 -0.000326751 0.003450457 -0.007794339 12 8 -0.001921489 0.000996589 -0.003824598 13 8 -0.002598145 -0.004665133 0.008202962 14 1 0.000421026 0.000154033 -0.000054613 15 1 0.000152899 -0.000039189 -0.000074151 16 1 -0.002085135 0.001836732 0.000096591 17 6 -0.000554396 -0.000505043 -0.000486373 18 6 0.000305647 0.000018697 0.000063245 19 6 -0.000634642 0.000070889 -0.000089534 20 6 0.001370860 0.001583191 -0.000094557 21 6 0.000129237 -0.000330023 -0.000094686 22 6 -0.000262027 -0.000228936 -0.000914914 23 1 0.000047499 0.000111082 0.000102539 24 1 -0.000003902 -0.000039827 -0.000033652 25 8 0.012140546 0.009286916 -0.000367961 26 6 -0.011769534 -0.008977718 0.000553786 27 1 -0.001265367 -0.000907612 -0.000046256 28 1 0.000180836 -0.000497977 -0.000049921 29 1 -0.000029007 -0.000205428 0.000390116 30 1 -0.000131329 0.000022049 -0.000222457 31 1 0.000092125 -0.000028247 -0.000066329 32 1 0.000003269 0.000520448 0.000502177 33 8 0.001852400 0.000478700 0.001155444 34 1 -0.001195291 -0.000329684 -0.000797148 35 1 -0.001601023 0.001178122 0.002001401 36 8 0.001311429 -0.001650524 0.000577836 37 1 0.000323818 0.000183609 0.000085627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140546 RMS 0.002538645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016613499 RMS 0.001758889 Search for a saddle point. Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08016 -0.00118 0.00038 0.00133 0.00197 Eigenvalues --- 0.00288 0.00501 0.00804 0.00891 0.01242 Eigenvalues --- 0.01407 0.01616 0.01686 0.01717 0.01724 Eigenvalues --- 0.01788 0.01881 0.02001 0.02053 0.02142 Eigenvalues --- 0.02184 0.02310 0.02388 0.02533 0.02600 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04066 Eigenvalues --- 0.04655 0.05040 0.05500 0.06132 0.07091 Eigenvalues --- 0.07376 0.08395 0.08417 0.08493 0.08963 Eigenvalues --- 0.10401 0.10702 0.10716 0.11018 0.11199 Eigenvalues --- 0.11800 0.11892 0.12513 0.12592 0.13705 Eigenvalues --- 0.14332 0.15028 0.15610 0.15812 0.16729 Eigenvalues --- 0.17053 0.17242 0.17396 0.17882 0.18252 Eigenvalues --- 0.19089 0.19329 0.19525 0.19729 0.20258 Eigenvalues --- 0.20976 0.21168 0.24148 0.24649 0.24818 Eigenvalues --- 0.25272 0.27939 0.29346 0.29677 0.31205 Eigenvalues --- 0.31509 0.32578 0.32954 0.33330 0.33471 Eigenvalues --- 0.33842 0.34641 0.34852 0.35075 0.35564 Eigenvalues --- 0.35799 0.36004 0.36036 0.36376 0.36419 Eigenvalues --- 0.37281 0.37983 0.39532 0.41135 0.41509 Eigenvalues --- 0.42572 0.43538 0.43578 0.44614 0.46011 Eigenvalues --- 0.48932 0.50563 0.51183 0.51765 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69644 -0.66328 0.12322 -0.09271 0.08444 D7 D1 D4 A11 D19 1 -0.06448 -0.06022 -0.05887 0.05850 0.05345 RFO step: Lambda0=6.890355341D-05 Lambda=-4.92163984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22985809 RMS(Int)= 0.02892808 Iteration 2 RMS(Cart)= 0.03340581 RMS(Int)= 0.00289514 Iteration 3 RMS(Cart)= 0.00315885 RMS(Int)= 0.00029296 Iteration 4 RMS(Cart)= 0.00003102 RMS(Int)= 0.00029151 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 0.00071 0.00000 0.00081 0.00081 2.86394 R2 2.86660 0.00077 0.00000 0.00110 0.00110 2.86771 R3 2.06749 0.00021 0.00000 0.00554 0.00554 2.07303 R4 2.75410 0.00004 0.00000 -0.00797 -0.00797 2.74612 R5 2.73929 0.00251 0.00000 0.00392 0.00392 2.74321 R6 2.06720 -0.00017 0.00000 -0.00230 -0.00230 2.06490 R7 2.49644 0.00046 0.00000 -0.04419 -0.04419 2.45225 R8 2.68079 0.00030 0.00000 0.00031 0.00031 2.68110 R9 2.68231 0.00016 0.00000 0.00034 0.00034 2.68266 R10 2.60009 0.00062 0.00000 -0.00011 -0.00011 2.59998 R11 2.04479 0.00004 0.00000 -0.00042 -0.00042 2.04436 R12 2.64924 -0.00157 0.00000 -0.00058 -0.00058 2.64866 R13 2.04171 0.00042 0.00000 0.00089 0.00089 2.04260 R14 2.64974 -0.00062 0.00000 0.00007 0.00007 2.64981 R15 2.71347 -0.00592 0.00000 -0.03315 -0.03315 2.68032 R16 2.59833 0.00032 0.00000 -0.00041 -0.00041 2.59792 R17 2.04228 0.00004 0.00000 -0.00041 -0.00041 2.04188 R18 2.04867 0.00000 0.00000 -0.00010 -0.00010 2.04856 R19 2.35134 0.00050 0.00000 0.00084 0.00084 2.35218 R20 2.33284 0.00925 0.00000 0.02104 0.02104 2.35388 R21 2.63285 -0.00018 0.00000 -0.00044 -0.00044 2.63241 R22 2.63917 0.00039 0.00000 0.00315 0.00315 2.64232 R23 2.63375 0.00006 0.00000 0.00101 0.00102 2.63476 R24 2.04801 0.00002 0.00000 -0.00037 -0.00037 2.04764 R25 2.63782 -0.00043 0.00000 -0.00071 -0.00071 2.63711 R26 2.04280 0.00004 0.00000 -0.00029 -0.00029 2.04251 R27 2.64002 -0.00025 0.00000 0.00194 0.00194 2.64196 R28 2.58484 0.00024 0.00000 -0.00084 -0.00084 2.58400 R29 2.62111 -0.00004 0.00000 -0.00182 -0.00182 2.61929 R30 2.04750 -0.00002 0.00000 -0.00003 -0.00003 2.04747 R31 2.04953 0.00010 0.00000 0.00049 0.00049 2.05002 R32 2.64473 0.01661 0.00000 0.12435 0.12435 2.76908 R33 2.05512 0.00070 0.00000 -0.00046 -0.00046 2.05466 R34 2.06699 0.00050 0.00000 -0.00258 -0.00258 2.06441 R35 2.06700 0.00042 0.00000 -0.00387 -0.00387 2.06312 R36 1.82445 0.00056 0.00000 0.00274 0.00274 1.82719 R37 2.52600 -0.00188 0.00000 0.01063 0.01063 2.53663 R38 1.82479 0.00005 0.00000 -0.00031 -0.00031 1.82448 A1 1.96786 0.00244 0.00000 0.00908 0.00912 1.97697 A2 1.91685 -0.00043 0.00000 -0.00867 -0.00870 1.90816 A3 1.89603 -0.00133 0.00000 -0.01484 -0.01487 1.88115 A4 1.87211 -0.00028 0.00000 0.00230 0.00231 1.87441 A5 1.92877 -0.00095 0.00000 0.00616 0.00619 1.93495 A6 1.88031 0.00050 0.00000 0.00613 0.00602 1.88633 A7 2.07422 -0.00225 0.00000 -0.01707 -0.01664 2.05759 A8 1.92695 -0.00018 0.00000 0.01452 0.01532 1.94228 A9 1.83023 0.00441 0.00000 0.06986 0.07002 1.90024 A10 1.92967 0.00190 0.00000 0.02751 0.02626 1.95592 A11 1.85425 -0.00217 0.00000 -0.03604 -0.03604 1.81821 A12 1.82779 -0.00168 0.00000 -0.06805 -0.06830 1.75949 A13 2.15717 0.00028 0.00000 0.00038 0.00037 2.15755 A14 2.09118 -0.00022 0.00000 -0.00375 -0.00375 2.08743 A15 2.03170 -0.00005 0.00000 0.00297 0.00296 2.03466 A16 2.12861 -0.00011 0.00000 -0.00336 -0.00338 2.12523 A17 2.08915 0.00018 0.00000 -0.00073 -0.00074 2.08841 A18 2.06543 -0.00008 0.00000 0.00410 0.00409 2.06952 A19 2.09197 -0.00049 0.00000 0.00030 0.00029 2.09226 A20 2.10574 0.00040 0.00000 0.00455 0.00455 2.11029 A21 2.08546 0.00009 0.00000 -0.00485 -0.00486 2.08061 A22 2.09317 0.00129 0.00000 0.00316 0.00315 2.09632 A23 2.10227 -0.00261 0.00000 -0.01795 -0.01795 2.08432 A24 2.08773 0.00132 0.00000 0.01478 0.01479 2.10252 A25 2.08681 -0.00061 0.00000 -0.00306 -0.00307 2.08375 A26 2.08691 0.00030 0.00000 0.00140 0.00140 2.08830 A27 2.10944 0.00031 0.00000 0.00169 0.00169 2.11113 A28 2.13411 -0.00003 0.00000 -0.00000 -0.00001 2.13410 A29 2.07119 0.00003 0.00000 -0.00064 -0.00064 2.07055 A30 2.07788 -0.00000 0.00000 0.00066 0.00066 2.07854 A31 2.08450 -0.00434 0.00000 -0.01207 -0.01207 2.07243 A32 2.08219 -0.00157 0.00000 -0.00977 -0.00977 2.07241 A33 2.11650 0.00592 0.00000 0.02184 0.02184 2.13834 A34 2.12119 -0.00069 0.00000 -0.00311 -0.00313 2.11806 A35 2.10669 0.00073 0.00000 0.00320 0.00318 2.10987 A36 2.05529 -0.00004 0.00000 -0.00004 -0.00004 2.05524 A37 2.12497 -0.00004 0.00000 -0.00084 -0.00084 2.12413 A38 2.08840 -0.00005 0.00000 -0.00096 -0.00098 2.08742 A39 2.06979 0.00009 0.00000 0.00175 0.00173 2.07152 A40 2.08682 -0.00004 0.00000 0.00163 0.00162 2.08845 A41 2.08166 0.00023 0.00000 -0.00099 -0.00100 2.08065 A42 2.11470 -0.00019 0.00000 -0.00062 -0.00064 2.11407 A43 2.08390 0.00032 0.00000 -0.00141 -0.00141 2.08249 A44 2.17642 -0.00151 0.00000 -0.00295 -0.00296 2.17346 A45 2.02285 0.00119 0.00000 0.00434 0.00433 2.02718 A46 2.09590 -0.00017 0.00000 0.00095 0.00094 2.09684 A47 2.07665 0.00006 0.00000 -0.00056 -0.00056 2.07609 A48 2.11063 0.00011 0.00000 -0.00040 -0.00039 2.11023 A49 2.11946 -0.00003 0.00000 -0.00031 -0.00031 2.11915 A50 2.08663 -0.00001 0.00000 -0.00060 -0.00060 2.08602 A51 2.07710 0.00004 0.00000 0.00091 0.00091 2.07801 A52 2.06512 0.00130 0.00000 -0.00057 -0.00057 2.06455 A53 1.84595 0.00228 0.00000 -0.00125 -0.00131 1.84464 A54 1.95176 -0.00040 0.00000 -0.02244 -0.02262 1.92914 A55 1.95139 -0.00035 0.00000 -0.02152 -0.02169 1.92970 A56 1.90352 -0.00058 0.00000 0.01519 0.01512 1.91865 A57 1.90328 -0.00055 0.00000 0.01512 0.01506 1.91833 A58 1.90621 -0.00036 0.00000 0.01613 0.01585 1.92206 A59 1.88552 -0.00022 0.00000 -0.00245 -0.00245 1.88307 A60 1.80122 0.00001 0.00000 0.00289 0.00289 1.80412 A61 3.17977 -0.00307 0.00000 -0.03213 -0.03251 3.14726 A62 3.13692 0.00070 0.00000 0.02616 0.02635 3.16327 D1 -2.98552 -0.00067 0.00000 -0.20760 -0.20770 3.08997 D2 1.04183 -0.00118 0.00000 -0.24698 -0.24662 0.79521 D3 -0.91803 -0.00142 0.00000 -0.21053 -0.21080 -1.12883 D4 -0.89886 0.00028 0.00000 -0.20472 -0.20486 -1.10372 D5 3.12849 -0.00024 0.00000 -0.24409 -0.24377 2.88472 D6 1.16862 -0.00047 0.00000 -0.20764 -0.20795 0.96067 D7 1.15364 -0.00014 0.00000 -0.21092 -0.21097 0.94266 D8 -1.10220 -0.00065 0.00000 -0.25030 -0.24989 -1.35209 D9 -3.06206 -0.00089 0.00000 -0.21385 -0.21407 3.00705 D10 -1.19855 0.00055 0.00000 -0.06635 -0.06635 -1.26490 D11 1.93703 0.00090 0.00000 -0.05506 -0.05506 1.88197 D12 2.97228 -0.00023 0.00000 -0.06268 -0.06269 2.90959 D13 -0.17532 0.00012 0.00000 -0.05139 -0.05140 -0.22672 D14 0.92708 -0.00015 0.00000 -0.07468 -0.07467 0.85241 D15 -2.22052 0.00021 0.00000 -0.06340 -0.06338 -2.28391 D16 -2.93156 0.00005 0.00000 -0.39944 -0.39943 2.95219 D17 1.18419 -0.00148 0.00000 -0.40482 -0.40478 0.77940 D18 -0.85595 -0.00091 0.00000 -0.41452 -0.41456 -1.27051 D19 0.55096 0.00092 0.00000 -0.04747 -0.04758 0.50338 D20 -2.67878 0.00095 0.00000 -0.05288 -0.05298 -2.73176 D21 2.80555 0.00048 0.00000 -0.01403 -0.01360 2.79196 D22 -0.42419 0.00051 0.00000 -0.01944 -0.01899 -0.44318 D23 -1.50400 -0.00173 0.00000 -0.09968 -0.10002 -1.60403 D24 1.54944 -0.00170 0.00000 -0.10509 -0.10542 1.44402 D25 3.03372 0.00117 0.00000 -0.18126 -0.18205 2.85167 D26 -1.03761 -0.00013 0.00000 -0.17663 -0.17853 -1.21613 D27 1.01211 -0.00037 0.00000 -0.20392 -0.20123 0.81088 D28 3.05580 -0.00002 0.00000 -0.01567 -0.01568 3.04012 D29 -0.08477 -0.00006 0.00000 -0.02473 -0.02473 -0.10950 D30 -0.00041 -0.00004 0.00000 -0.01013 -0.01013 -0.01053 D31 -3.14098 -0.00008 0.00000 -0.01919 -0.01918 3.12303 D32 -3.05890 0.00000 0.00000 0.01231 0.01231 -3.04659 D33 0.08691 -0.00002 0.00000 0.00884 0.00885 0.09576 D34 0.00073 0.00004 0.00000 0.00718 0.00719 0.00792 D35 -3.13665 0.00002 0.00000 0.00372 0.00373 -3.13292 D36 0.00041 -0.00001 0.00000 0.00516 0.00516 0.00557 D37 3.13925 -0.00000 0.00000 0.00075 0.00074 3.13999 D38 3.14099 0.00003 0.00000 0.01410 0.01411 -3.12808 D39 -0.00335 0.00004 0.00000 0.00969 0.00970 0.00635 D40 -0.00069 0.00005 0.00000 0.00320 0.00320 0.00251 D41 3.13637 0.00003 0.00000 0.00049 0.00051 3.13688 D42 -3.13957 0.00005 0.00000 0.00754 0.00753 -3.13204 D43 -0.00251 0.00003 0.00000 0.00483 0.00484 0.00233 D44 0.00100 -0.00004 0.00000 -0.00607 -0.00608 -0.00507 D45 3.13496 -0.00002 0.00000 -0.00213 -0.00214 3.13282 D46 -3.13610 -0.00002 0.00000 -0.00330 -0.00328 -3.13937 D47 -0.00213 0.00001 0.00000 0.00064 0.00066 -0.00147 D48 0.00558 -0.00003 0.00000 0.01244 0.01244 0.01802 D49 -3.13711 -0.00004 0.00000 0.01227 0.01227 -3.12484 D50 -3.14053 -0.00004 0.00000 0.00971 0.00971 -3.13082 D51 -0.00004 -0.00005 0.00000 0.00954 0.00954 0.00950 D52 -0.00104 -0.00000 0.00000 0.00069 0.00069 -0.00035 D53 3.13632 0.00002 0.00000 0.00416 0.00417 3.14049 D54 -3.13490 -0.00003 0.00000 -0.00330 -0.00329 -3.13820 D55 0.00246 -0.00000 0.00000 0.00017 0.00018 0.00264 D56 3.13092 0.00022 0.00000 0.00662 0.00660 3.13753 D57 -0.01724 0.00015 0.00000 -0.00340 -0.00341 -0.02065 D58 -0.00483 -0.00013 0.00000 -0.00435 -0.00436 -0.00918 D59 3.13019 -0.00019 0.00000 -0.01438 -0.01437 3.11583 D60 -3.12765 -0.00025 0.00000 -0.00813 -0.00815 -3.13580 D61 0.01103 -0.00024 0.00000 -0.00699 -0.00700 0.00402 D62 0.00815 0.00009 0.00000 0.00273 0.00273 0.01089 D63 -3.13636 0.00009 0.00000 0.00387 0.00388 -3.13247 D64 -0.00039 0.00006 0.00000 0.00079 0.00078 0.00040 D65 -3.14039 -0.00006 0.00000 -0.00726 -0.00726 3.13553 D66 -3.13548 0.00012 0.00000 0.01072 0.01072 -3.12476 D67 0.00770 0.00001 0.00000 0.00267 0.00267 0.01037 D68 0.00247 0.00005 0.00000 0.00447 0.00447 0.00694 D69 3.14006 -0.00009 0.00000 -0.00263 -0.00261 3.13745 D70 -3.14074 0.00017 0.00000 0.01268 0.01268 -3.12806 D71 -0.00315 0.00003 0.00000 0.00558 0.00559 0.00244 D72 0.00078 -0.00009 0.00000 -0.00607 -0.00607 -0.00528 D73 3.13726 -0.00010 0.00000 -0.00764 -0.00765 3.12962 D74 -3.13716 0.00004 0.00000 0.00044 0.00045 -3.13670 D75 -0.00067 0.00004 0.00000 -0.00114 -0.00113 -0.00180 D76 0.02220 -0.00001 0.00000 -0.01694 -0.01694 0.00526 D77 -3.12326 -0.00015 0.00000 -0.02383 -0.02383 3.13609 D78 -0.00625 0.00002 0.00000 0.00245 0.00245 -0.00380 D79 3.13824 0.00002 0.00000 0.00131 0.00131 3.13955 D80 3.14055 0.00003 0.00000 0.00406 0.00406 -3.13857 D81 0.00186 0.00002 0.00000 0.00292 0.00292 0.00478 D82 3.12105 0.00012 0.00000 -0.03687 -0.03688 3.08417 D83 -1.09220 0.00059 0.00000 -0.03145 -0.03161 -1.12381 D84 1.05160 -0.00042 0.00000 -0.04272 -0.04256 1.00905 Item Value Threshold Converged? Maximum Force 0.016613 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.880688 0.001800 NO RMS Displacement 0.245551 0.001200 NO Predicted change in Energy=-5.017206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019307 0.150047 0.055386 2 6 0 0.015016 0.175497 1.570314 3 6 0 1.306821 0.059783 2.222325 4 6 0 2.523017 0.500883 1.639894 5 6 0 3.709060 0.480901 2.336931 6 6 0 3.735555 0.009145 3.656497 7 6 0 2.556633 -0.444676 4.265111 8 6 0 1.378093 -0.416173 3.557860 9 1 0 0.469755 -0.769146 4.032731 10 1 0 2.587065 -0.814399 5.279946 11 7 0 4.964586 -0.012562 4.364152 12 8 0 5.989348 0.408724 3.796962 13 8 0 4.976829 -0.451215 5.529912 14 1 0 4.627981 0.818925 1.879037 15 1 0 2.529049 0.857351 0.618496 16 1 0 -0.722201 -0.509965 1.995336 17 6 0 -1.425029 0.206338 -0.513525 18 6 0 -2.283931 -0.887411 -0.432975 19 6 0 -3.578419 -0.842065 -0.948917 20 6 0 -4.036006 0.323743 -1.564485 21 6 0 -3.182845 1.427094 -1.661013 22 6 0 -1.898678 1.361260 -1.143549 23 1 0 -1.250784 2.227079 -1.229777 24 1 0 -3.540412 2.325356 -2.150079 25 8 0 -5.281803 0.475980 -2.107234 26 6 0 -6.212125 -0.654051 -2.038420 27 1 0 -7.143488 -0.294810 -2.469333 28 1 0 -5.833738 -1.497815 -2.620065 29 1 0 -6.373879 -0.955008 -1.001504 30 1 0 -4.208902 -1.716366 -0.869409 31 1 0 -1.939399 -1.805711 0.027599 32 1 0 0.527403 1.017372 -0.334819 33 8 0 0.669116 -1.051939 -0.383992 34 1 0 0.501553 -1.161253 -1.329972 35 1 0 -0.447541 1.316038 1.981622 36 8 0 -0.947424 2.482285 2.419605 37 1 0 -1.137813 2.308210 3.349975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515531 0.000000 3 C 2.542123 1.451643 0.000000 4 C 3.016151 2.529978 1.418778 0.000000 5 C 4.383565 3.785094 2.441563 1.375848 0.000000 6 C 5.204502 4.268752 2.821022 2.403901 1.401609 7 C 4.971010 3.755843 2.447342 2.790516 2.429539 8 C 3.813222 2.481611 1.419601 2.414630 2.780075 9 H 4.111371 2.676309 2.159947 3.399196 3.864124 10 H 5.917716 4.621331 3.428158 3.870924 3.405586 11 N 6.590227 5.686751 4.239328 3.694112 2.435051 12 O 7.083096 6.380047 4.952505 4.083735 2.708618 13 O 7.435948 6.378932 4.966911 4.696799 3.559663 14 H 5.036902 4.667843 3.424069 2.142244 1.080899 15 H 2.703977 2.773310 2.168462 1.081831 2.118292 16 H 2.166352 1.092699 2.119685 3.417543 4.553524 17 C 1.517525 2.533193 3.869025 4.506777 5.878720 18 C 2.538372 3.229256 4.565226 5.415800 6.742447 19 C 3.828862 4.504968 5.893698 6.762616 8.102740 20 C 4.334515 5.124424 6.554037 7.302069 8.673627 21 C 3.819011 4.715325 6.091548 6.656630 8.023540 22 C 2.537029 3.526090 4.826818 5.295204 6.658491 23 H 2.735368 3.694827 4.812018 5.045427 6.353786 24 H 4.689801 5.577122 6.909878 7.379551 8.722966 25 O 5.698861 6.455303 7.894825 8.657760 10.029270 26 C 6.586470 7.244888 8.671681 9.548119 10.902373 27 H 7.571397 8.233111 9.671872 10.533765 11.894524 28 H 6.609167 7.386960 8.767122 9.590485 10.933989 29 H 6.535958 6.979274 8.391426 9.394220 10.717866 30 H 4.678830 5.231909 6.567855 7.518746 8.820585 31 H 2.740896 3.181964 4.339912 5.275702 6.516648 32 H 1.096998 2.144954 2.839623 2.854598 4.189152 33 O 1.453186 2.398699 2.904390 3.153462 4.358243 34 H 1.977377 3.230368 3.841640 3.958424 5.141104 35 H 2.292009 1.297677 2.171151 3.099269 4.254531 36 O 3.448227 2.639859 3.314974 4.071593 5.069045 37 H 4.094269 3.007436 3.507599 4.426340 5.278020 6 7 8 9 10 6 C 0.000000 7 C 1.402221 0.000000 8 C 2.397551 1.374762 0.000000 9 H 3.378275 2.124698 1.084053 0.000000 10 H 2.152404 1.080515 2.141443 2.457763 0.000000 11 N 1.418367 2.448422 3.698099 4.570095 2.670998 12 O 2.293246 3.568051 4.690554 5.648794 3.907788 13 O 2.293987 2.730772 4.103793 4.759869 2.430094 14 H 2.147447 3.403016 3.860788 4.944816 4.289437 15 H 3.377063 3.872187 3.403884 4.306180 4.952498 16 H 4.785449 3.988344 2.619449 2.374639 4.672535 17 C 6.637740 6.254023 4.982087 5.020977 7.120611 18 C 7.332244 6.760109 5.436842 5.247790 7.507956 19 C 8.684965 8.061195 6.712633 6.419489 8.764285 20 C 9.367752 8.833886 7.489884 7.268088 9.592011 21 C 8.840291 8.459555 7.171920 7.112220 9.300165 22 C 7.524176 7.236352 5.999979 6.077991 8.131216 23 H 7.325194 7.199200 6.067886 6.295363 8.145929 24 H 9.592750 9.273710 8.017996 7.992779 10.129626 25 O 10.712202 10.143740 8.788825 8.504700 10.869894 26 C 11.481648 10.801363 9.433258 9.028823 11.445958 27 H 12.488865 11.809637 10.438349 10.023138 12.450099 28 H 11.542856 10.904727 9.557574 9.193730 11.566640 29 H 11.172610 10.380352 9.009507 8.497846 10.944173 30 H 9.304601 8.587954 7.246084 6.842370 9.209413 31 H 6.976224 6.326391 5.039773 4.787439 7.004194 32 H 5.219134 5.235906 4.234581 4.719159 6.254853 33 O 5.182133 5.054270 4.055249 4.430255 5.984576 34 H 6.057514 6.003481 5.021391 5.377112 6.939790 35 H 4.691638 4.164071 2.969515 3.065366 4.962513 36 O 5.438439 4.924571 3.886478 3.896456 5.616252 37 H 5.397163 4.697316 3.714197 3.538438 5.229741 11 12 13 14 15 11 N 0.000000 12 O 1.244718 0.000000 13 O 1.245617 2.183530 0.000000 14 H 2.642058 2.387472 3.881216 0.000000 15 H 4.551760 4.719913 5.641451 2.448663 0.000000 16 H 6.180473 7.009618 6.706387 5.513975 3.786274 17 C 8.041568 8.578709 8.828323 6.537472 4.164135 18 C 8.736062 9.381870 9.405579 7.485419 5.226333 19 C 10.094539 10.753140 10.738727 8.837489 6.530388 20 C 10.782972 11.369260 11.496183 9.336365 6.939027 21 C 10.235031 10.721740 11.037107 8.597140 6.176286 22 C 8.906545 9.356117 9.751550 7.213004 4.792024 23 H 8.656723 8.999669 9.573390 6.797609 4.424862 24 H 10.965220 11.395487 11.799788 9.231780 6.830696 25 O 12.128726 12.724107 12.822840 10.686991 8.281574 26 C 12.896639 13.566766 13.509755 11.619984 9.260220 27 H 13.906173 14.568212 14.522895 12.598262 10.218617 28 H 12.945619 13.586703 13.578875 11.621392 9.272071 29 H 12.579319 13.331708 13.105410 11.510225 9.228823 30 H 10.697943 11.414698 11.266302 9.595424 7.364636 31 H 8.347819 9.054107 8.941158 7.310746 5.235273 32 H 6.544439 6.875676 7.506611 4.664256 2.222837 33 O 6.486620 6.922340 7.341084 4.928899 2.847758 34 H 7.325381 7.672430 8.221329 5.589835 3.461507 35 H 6.060754 6.749238 6.718432 5.100839 3.305842 36 O 6.705027 7.369910 7.305902 5.843297 4.239136 37 H 6.607103 7.389471 7.053750 6.134004 4.797067 16 17 18 19 20 16 H 0.000000 17 C 2.702117 0.000000 18 C 2.911728 1.393013 0.000000 19 C 4.115446 2.434298 1.394257 0.000000 20 C 4.934440 2.817003 2.411841 1.395499 0.000000 21 C 4.814131 2.428352 2.770028 2.410942 1.398065 22 C 3.839034 1.398256 2.389531 2.777419 2.412841 23 H 4.262882 2.150994 3.376734 3.862177 3.390012 24 H 5.758978 3.412242 3.853449 3.387742 2.143593 25 O 6.212338 4.181785 3.694485 2.445497 1.367393 26 C 6.814045 5.097241 4.250015 2.856357 2.432322 27 H 7.823841 6.064414 5.302191 3.914188 3.295118 28 H 6.957412 5.174782 4.213916 2.882570 2.768422 29 H 6.412533 5.106659 4.129827 2.798235 2.723564 30 H 4.671108 3.401969 2.140831 1.080848 2.162190 31 H 2.651889 2.146097 1.083562 2.137425 3.386011 32 H 3.053505 2.121721 3.397268 4.548889 4.776809 33 O 2.809039 2.446524 2.958032 4.290074 5.042245 34 H 3.602696 2.499721 2.939134 4.110140 4.780131 35 H 1.846595 2.900461 3.749372 4.800819 5.141654 36 O 3.030559 3.743166 4.612842 5.414830 5.483760 37 H 3.154345 4.407606 5.082941 5.861848 6.040658 21 22 23 24 25 21 C 0.000000 22 C 1.386070 0.000000 23 H 2.135135 1.084824 0.000000 24 H 1.083474 2.153573 2.469618 0.000000 25 O 2.347202 3.627389 4.481673 2.540565 0.000000 26 C 3.694609 4.844389 5.793938 4.003422 1.465334 27 H 4.393748 5.657588 6.528429 4.466469 2.047218 28 H 4.062278 5.083218 6.067224 4.482953 2.112698 29 H 4.036342 5.041101 6.035221 4.484256 2.112580 30 H 3.400113 3.857988 4.942781 4.292146 2.736733 31 H 3.853388 3.376826 4.280021 4.936724 4.575510 32 H 3.961389 2.580343 2.329439 4.642533 6.097658 33 O 4.755417 3.604722 3.892727 5.678496 6.381029 34 H 4.514855 3.486966 3.815956 5.400602 6.060682 35 H 4.556645 3.445945 3.433406 5.258853 6.387060 36 O 4.770952 3.854562 3.670851 5.256447 6.580606 37 H 5.483477 4.654824 4.581863 6.001948 7.093014 26 27 28 29 30 26 C 0.000000 27 H 1.087280 0.000000 28 H 1.092440 1.784765 0.000000 29 H 1.091757 1.784007 1.790568 0.000000 30 H 2.551079 3.632131 2.398469 2.298748 0.000000 31 H 4.883743 5.966577 4.719195 4.631130 2.441977 32 H 7.149626 8.069730 7.211978 7.208498 5.494697 33 O 7.088506 8.121494 6.891004 7.070678 4.946934 34 H 6.769980 7.777886 6.474065 6.886363 4.765360 35 H 7.298796 8.200094 7.622625 7.012716 5.609963 36 O 7.578105 8.366910 8.069420 7.277732 6.251681 37 H 7.972354 8.758321 8.495817 7.549858 6.590296 31 32 33 34 35 31 H 0.000000 32 H 3.766465 0.000000 33 O 2.746257 2.074741 0.000000 34 H 2.866456 2.395288 0.966905 0.000000 35 H 3.973558 2.530931 3.528507 4.243160 0.000000 36 O 5.009254 3.450788 4.792087 5.425333 1.342328 37 H 5.348371 4.244633 5.338361 6.051991 1.825725 36 37 36 O 0.000000 37 H 0.965473 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.688509 0.849830 0.194643 2 6 0 0.169587 -0.369297 -0.077816 3 6 0 1.608338 -0.186753 -0.140586 4 6 0 2.303792 0.823730 0.572295 5 6 0 3.678008 0.890412 0.578726 6 6 0 4.426203 -0.053373 -0.138199 7 6 0 3.776368 -1.062299 -0.863460 8 6 0 2.402775 -1.118776 -0.858549 9 1 0 1.905367 -1.900162 -1.421747 10 1 0 4.360245 -1.781129 -1.420132 11 7 0 5.842215 0.027872 -0.129585 12 8 0 6.385984 0.929369 0.534448 13 8 0 6.494022 -0.806508 -0.785726 14 1 0 4.193675 1.667237 1.125511 15 1 0 1.746928 1.570427 1.122480 16 1 0 -0.209511 -0.938793 -0.929843 17 6 0 -2.176637 0.553836 0.167386 18 6 0 -2.843200 0.298954 -1.028948 19 6 0 -4.209173 0.021496 -1.061929 20 6 0 -4.937632 -0.003719 0.128084 21 6 0 -4.284692 0.258775 1.336120 22 6 0 -2.926371 0.534504 1.347490 23 1 0 -2.437807 0.737565 2.294546 24 1 0 -4.858238 0.248703 2.255282 25 8 0 -6.278323 -0.259552 0.210897 26 6 0 -7.010806 -0.533921 -1.028213 27 1 0 -8.028677 -0.764334 -0.723211 28 1 0 -7.006550 0.344079 -1.678231 29 1 0 -6.576145 -1.389199 -1.549271 30 1 0 -4.686787 -0.164821 -2.013455 31 1 0 -2.296016 0.330141 -1.963679 32 1 0 -0.451073 1.245956 1.189688 33 8 0 -0.344322 1.863429 -0.788160 34 1 0 -1.001738 2.569973 -0.728946 35 1 0 -0.000537 -1.225516 0.882347 36 8 0 -0.187473 -2.129428 1.856946 37 1 0 0.163960 -2.944097 1.476226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441887 0.0966156 0.0959724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.6793196047 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.25D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.68D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.983489 -0.180957 -0.001314 -0.001664 Ang= -20.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2032 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2385 1271. Error on total polarization charges = 0.02386 SCF Done: E(RB3LYP) = -1012.42046894 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103014 0.001265660 0.001273338 2 6 0.000565801 -0.002623098 -0.000606333 3 6 0.000029551 0.000049123 0.001449652 4 6 -0.000366081 0.000094947 -0.000153093 5 6 -0.000853409 0.000104262 -0.000627325 6 6 -0.002094300 0.000514658 -0.002846613 7 6 0.000014928 -0.000024807 0.000043942 8 6 0.000024686 -0.000042868 -0.000010279 9 1 0.000019718 -0.000032860 0.000052053 10 1 0.000006497 -0.000039077 0.000061867 11 7 -0.000080064 -0.000652166 0.001562049 12 8 0.001208079 -0.001057944 0.003341087 13 8 0.002764418 0.001104389 -0.001182097 14 1 -0.000505024 -0.000022220 -0.000206438 15 1 -0.000118305 0.000072995 0.000083421 16 1 0.000910634 -0.001662681 0.000056346 17 6 0.000526003 0.000626029 0.000536290 18 6 -0.000533286 -0.000291215 -0.000191331 19 6 0.000776627 -0.000242415 0.000134085 20 6 -0.001743342 -0.001407918 -0.000913479 21 6 -0.001099766 0.000204333 -0.000160616 22 6 0.000553562 -0.000340377 0.000112776 23 1 -0.000012415 -0.000105712 -0.000073991 24 1 0.000047953 0.000038467 0.000070310 25 8 -0.011033835 -0.012313099 0.000829107 26 6 0.011777657 0.011595804 0.000122212 27 1 0.001214745 0.000928963 -0.000035281 28 1 0.000224536 0.000748053 0.000470828 29 1 -0.000033486 0.000459876 -0.000473025 30 1 -0.000141287 0.000008761 -0.000089189 31 1 -0.000118485 0.000071203 0.000453420 32 1 0.000178714 -0.000491563 -0.000450130 33 8 -0.001477691 -0.001618279 -0.003164391 34 1 0.001031770 0.000456468 0.000318726 35 1 -0.001143711 0.002975488 -0.000308656 36 8 -0.000603425 0.001395251 0.000476850 37 1 -0.000020979 0.000253569 0.000043907 ------------------------------------------------------------------- Cartesian Forces: Max 0.012313099 RMS 0.002416217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018958427 RMS 0.001718171 Search for a saddle point. Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08006 -0.00043 0.00128 0.00190 0.00218 Eigenvalues --- 0.00289 0.00505 0.00804 0.00907 0.01242 Eigenvalues --- 0.01406 0.01617 0.01687 0.01718 0.01744 Eigenvalues --- 0.01789 0.01881 0.02001 0.02054 0.02142 Eigenvalues --- 0.02184 0.02310 0.02388 0.02533 0.02601 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04074 Eigenvalues --- 0.04654 0.05040 0.05497 0.06131 0.07091 Eigenvalues --- 0.07378 0.08396 0.08416 0.08497 0.08973 Eigenvalues --- 0.10578 0.10702 0.10717 0.11018 0.11209 Eigenvalues --- 0.11800 0.11895 0.12512 0.12593 0.13751 Eigenvalues --- 0.14333 0.15076 0.15649 0.15821 0.16726 Eigenvalues --- 0.17060 0.17248 0.17408 0.17883 0.18257 Eigenvalues --- 0.19095 0.19330 0.19532 0.19734 0.20271 Eigenvalues --- 0.20978 0.21168 0.24176 0.24729 0.24866 Eigenvalues --- 0.25670 0.27948 0.29350 0.29752 0.31210 Eigenvalues --- 0.31509 0.32632 0.32964 0.33368 0.33472 Eigenvalues --- 0.33844 0.34642 0.34885 0.35075 0.35564 Eigenvalues --- 0.35799 0.36004 0.36036 0.36377 0.36419 Eigenvalues --- 0.37289 0.38025 0.39535 0.41139 0.41538 Eigenvalues --- 0.42575 0.43538 0.43584 0.44615 0.46012 Eigenvalues --- 0.48940 0.50563 0.51183 0.51771 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69689 -0.66222 0.12317 -0.09288 0.08469 A11 D7 D1 D19 D4 1 0.05991 -0.05979 -0.05580 0.05485 -0.05451 RFO step: Lambda0=4.866048080D-05 Lambda=-2.70897969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05305834 RMS(Int)= 0.02892529 Iteration 2 RMS(Cart)= 0.02563946 RMS(Int)= 0.00415011 Iteration 3 RMS(Cart)= 0.00408419 RMS(Int)= 0.00008237 Iteration 4 RMS(Cart)= 0.00007116 RMS(Int)= 0.00003771 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 0.00125 0.00000 0.00241 0.00241 2.86634 R2 2.86771 -0.00068 0.00000 -0.00153 -0.00153 2.86617 R3 2.07303 -0.00014 0.00000 -0.00083 -0.00083 2.07220 R4 2.74612 0.00161 0.00000 0.01152 0.01152 2.75764 R5 2.74321 0.00074 0.00000 0.01914 0.01914 2.76235 R6 2.06490 0.00045 0.00000 0.00179 0.00179 2.06669 R7 2.45225 0.00477 0.00000 -0.00678 -0.00678 2.44548 R8 2.68110 -0.00031 0.00000 -0.00484 -0.00484 2.67626 R9 2.68266 -0.00009 0.00000 -0.00525 -0.00526 2.67740 R10 2.59998 0.00036 0.00000 0.00457 0.00457 2.60455 R11 2.04436 -0.00006 0.00000 -0.00011 -0.00011 2.04425 R12 2.64866 0.00118 0.00000 -0.00231 -0.00231 2.64635 R13 2.04260 -0.00035 0.00000 -0.00067 -0.00067 2.04193 R14 2.64981 0.00033 0.00000 -0.00264 -0.00264 2.64717 R15 2.68032 0.00524 0.00000 0.02256 0.02256 2.70288 R16 2.59792 0.00011 0.00000 0.00341 0.00341 2.60133 R17 2.04188 0.00007 0.00000 0.00023 0.00023 2.04211 R18 2.04856 0.00002 0.00000 0.00005 0.00005 2.04862 R19 2.35218 -0.00089 0.00000 -0.00691 -0.00691 2.34526 R20 2.35388 -0.00147 0.00000 -0.00306 -0.00306 2.35082 R21 2.63241 0.00044 0.00000 0.00228 0.00228 2.63469 R22 2.64232 -0.00030 0.00000 -0.00084 -0.00084 2.64148 R23 2.63476 -0.00037 0.00000 -0.00180 -0.00180 2.63296 R24 2.04764 0.00010 0.00000 0.00035 0.00035 2.04799 R25 2.63711 0.00020 0.00000 0.00124 0.00124 2.63835 R26 2.04251 0.00007 0.00000 0.00001 0.00001 2.04251 R27 2.64196 -0.00031 0.00000 -0.00182 -0.00182 2.64014 R28 2.58400 -0.00216 0.00000 -0.00824 -0.00824 2.57576 R29 2.61929 0.00039 0.00000 0.00150 0.00150 2.62079 R30 2.04747 -0.00002 0.00000 -0.00023 -0.00023 2.04724 R31 2.05002 -0.00009 0.00000 -0.00019 -0.00019 2.04983 R32 2.76908 -0.01896 0.00000 -0.09531 -0.09531 2.67377 R33 2.05466 -0.00072 0.00000 0.00021 0.00021 2.05487 R34 2.06441 -0.00075 0.00000 0.00151 0.00151 2.06592 R35 2.06312 -0.00057 0.00000 0.00259 0.00259 2.06571 R36 1.82719 -0.00054 0.00000 -0.00196 -0.00196 1.82522 R37 2.53663 0.00184 0.00000 0.06705 0.06705 2.60368 R38 1.82448 -0.00000 0.00000 -0.00019 -0.00019 1.82428 A1 1.97697 -0.00185 0.00000 -0.00635 -0.00630 1.97068 A2 1.90816 0.00010 0.00000 0.00192 0.00190 1.91006 A3 1.88115 0.00312 0.00000 0.02544 0.02543 1.90658 A4 1.87441 0.00072 0.00000 -0.00065 -0.00070 1.87371 A5 1.93495 -0.00127 0.00000 -0.01310 -0.01310 1.92186 A6 1.88633 -0.00083 0.00000 -0.00766 -0.00779 1.87854 A7 2.05759 0.00208 0.00000 0.00447 0.00431 2.06190 A8 1.94228 -0.00036 0.00000 -0.00140 -0.00132 1.94096 A9 1.90024 -0.00205 0.00000 -0.02060 -0.02058 1.87966 A10 1.95592 -0.00122 0.00000 -0.01768 -0.01772 1.93820 A11 1.81821 0.00016 0.00000 -0.00182 -0.00185 1.81637 A12 1.75949 0.00123 0.00000 0.04298 0.04308 1.80257 A13 2.15755 -0.00038 0.00000 -0.00305 -0.00305 2.15450 A14 2.08743 0.00052 0.00000 0.00125 0.00125 2.08869 A15 2.03466 -0.00013 0.00000 0.00185 0.00185 2.03651 A16 2.12523 0.00023 0.00000 0.00130 0.00130 2.12653 A17 2.08841 -0.00021 0.00000 -0.00034 -0.00034 2.08807 A18 2.06952 -0.00001 0.00000 -0.00096 -0.00096 2.06856 A19 2.09226 0.00022 0.00000 -0.00305 -0.00304 2.08922 A20 2.11029 -0.00054 0.00000 -0.00427 -0.00427 2.10602 A21 2.08061 0.00032 0.00000 0.00732 0.00732 2.08793 A22 2.09632 -0.00100 0.00000 0.00100 0.00100 2.09732 A23 2.08432 0.00326 0.00000 0.01381 0.01381 2.09813 A24 2.10252 -0.00226 0.00000 -0.01480 -0.01480 2.08772 A25 2.08375 0.00059 0.00000 0.00091 0.00091 2.08465 A26 2.08830 -0.00029 0.00000 -0.00037 -0.00037 2.08793 A27 2.11113 -0.00029 0.00000 -0.00054 -0.00054 2.11059 A28 2.13410 0.00010 0.00000 -0.00200 -0.00200 2.13210 A29 2.07055 0.00001 0.00000 0.00300 0.00300 2.07355 A30 2.07854 -0.00011 0.00000 -0.00100 -0.00100 2.07754 A31 2.07243 0.00342 0.00000 0.00661 0.00661 2.07904 A32 2.07241 0.00164 0.00000 0.00560 0.00560 2.07801 A33 2.13834 -0.00505 0.00000 -0.01221 -0.01221 2.12613 A34 2.11806 -0.00015 0.00000 -0.00043 -0.00045 2.11760 A35 2.10987 0.00008 0.00000 0.00045 0.00042 2.11030 A36 2.05524 0.00007 0.00000 -0.00007 -0.00008 2.05516 A37 2.12413 -0.00007 0.00000 -0.00001 -0.00001 2.12412 A38 2.08742 0.00003 0.00000 0.00100 0.00098 2.08840 A39 2.07152 0.00004 0.00000 -0.00086 -0.00088 2.07064 A40 2.08845 -0.00006 0.00000 -0.00086 -0.00086 2.08759 A41 2.08065 0.00018 0.00000 0.00257 0.00256 2.08322 A42 2.11407 -0.00012 0.00000 -0.00168 -0.00169 2.11238 A43 2.08249 0.00024 0.00000 0.00191 0.00190 2.08439 A44 2.17346 0.00062 0.00000 -0.00026 -0.00028 2.17318 A45 2.02718 -0.00085 0.00000 -0.00155 -0.00157 2.02561 A46 2.09684 -0.00018 0.00000 -0.00138 -0.00138 2.09546 A47 2.07609 0.00016 0.00000 0.00146 0.00146 2.07755 A48 2.11023 0.00002 0.00000 -0.00009 -0.00009 2.11014 A49 2.11915 0.00001 0.00000 0.00044 0.00044 2.11960 A50 2.08602 -0.00001 0.00000 -0.00057 -0.00058 2.08545 A51 2.07801 0.00001 0.00000 0.00013 0.00013 2.07814 A52 2.06455 -0.00262 0.00000 -0.00064 -0.00064 2.06391 A53 1.84464 -0.00202 0.00000 0.00359 0.00354 1.84818 A54 1.92914 -0.00030 0.00000 0.01570 0.01562 1.94476 A55 1.92970 0.00022 0.00000 0.01346 0.01338 1.94308 A56 1.91865 0.00087 0.00000 -0.01139 -0.01143 1.90722 A57 1.91833 0.00065 0.00000 -0.00908 -0.00912 1.90921 A58 1.92206 0.00051 0.00000 -0.01184 -0.01195 1.91011 A59 1.88307 0.00035 0.00000 -0.00289 -0.00289 1.88019 A60 1.80412 0.00046 0.00000 0.00405 0.00405 1.80816 A61 3.14726 0.00021 0.00000 -0.00933 -0.00939 3.13787 A62 3.16327 -0.00079 0.00000 -0.02740 -0.02743 3.13584 D1 3.08997 0.00021 0.00000 -0.00910 -0.00910 3.08086 D2 0.79521 0.00037 0.00000 0.01452 0.01454 0.80975 D3 -1.12883 0.00021 0.00000 -0.02466 -0.02467 -1.15350 D4 -1.10372 -0.00002 0.00000 -0.01271 -0.01275 -1.11647 D5 2.88472 0.00015 0.00000 0.01090 0.01089 2.89560 D6 0.96067 -0.00002 0.00000 -0.02827 -0.02831 0.93236 D7 0.94266 0.00079 0.00000 -0.00655 -0.00653 0.93613 D8 -1.35209 0.00096 0.00000 0.01706 0.01711 -1.33498 D9 3.00705 0.00080 0.00000 -0.02211 -0.02209 2.98496 D10 -1.26490 -0.00049 0.00000 0.05634 0.05634 -1.20856 D11 1.88197 -0.00051 0.00000 0.06818 0.06818 1.95015 D12 2.90959 0.00004 0.00000 0.05832 0.05833 2.96792 D13 -0.22672 0.00003 0.00000 0.07016 0.07017 -0.15656 D14 0.85241 0.00132 0.00000 0.07524 0.07523 0.92764 D15 -2.28391 0.00131 0.00000 0.08708 0.08707 -2.19684 D16 2.95219 -0.00020 0.00000 -0.03417 -0.03418 2.91801 D17 0.77940 0.00081 0.00000 -0.03505 -0.03497 0.74443 D18 -1.27051 0.00116 0.00000 -0.02226 -0.02233 -1.29284 D19 0.50338 -0.00039 0.00000 -0.00854 -0.00859 0.49479 D20 -2.73176 -0.00037 0.00000 -0.00778 -0.00784 -2.73960 D21 2.79196 -0.00015 0.00000 -0.02486 -0.02479 2.76716 D22 -0.44318 -0.00013 0.00000 -0.02411 -0.02404 -0.46722 D23 -1.60403 0.00086 0.00000 0.01661 0.01659 -1.58743 D24 1.44402 0.00088 0.00000 0.01736 0.01734 1.46137 D25 2.85167 -0.00055 0.00000 -0.41285 -0.41312 2.43855 D26 -1.21613 0.00067 0.00000 -0.42800 -0.42792 -1.64405 D27 0.81088 0.00000 0.00000 -0.42882 -0.42863 0.38225 D28 3.04012 0.00010 0.00000 0.00128 0.00127 3.04140 D29 -0.10950 0.00011 0.00000 0.00145 0.00145 -0.10805 D30 -0.01053 0.00005 0.00000 0.00057 0.00056 -0.00997 D31 3.12303 0.00006 0.00000 0.00074 0.00074 3.12377 D32 -3.04659 -0.00005 0.00000 0.00026 0.00026 -3.04633 D33 0.09576 -0.00001 0.00000 -0.00087 -0.00087 0.09488 D34 0.00792 -0.00005 0.00000 0.00070 0.00070 0.00862 D35 -3.13292 -0.00001 0.00000 -0.00043 -0.00043 -3.13335 D36 0.00557 -0.00002 0.00000 -0.00097 -0.00097 0.00460 D37 3.13999 -0.00001 0.00000 -0.00049 -0.00049 3.13951 D38 -3.12808 -0.00002 0.00000 -0.00114 -0.00114 -3.12922 D39 0.00635 -0.00002 0.00000 -0.00067 -0.00066 0.00568 D40 0.00251 -0.00003 0.00000 0.00010 0.00010 0.00260 D41 3.13688 -0.00001 0.00000 0.00205 0.00206 3.13894 D42 -3.13204 -0.00003 0.00000 -0.00033 -0.00033 -3.13237 D43 0.00233 -0.00001 0.00000 0.00162 0.00164 0.00397 D44 -0.00507 0.00004 0.00000 0.00114 0.00114 -0.00393 D45 3.13282 0.00002 0.00000 0.00137 0.00137 3.13420 D46 -3.13937 -0.00001 0.00000 -0.00095 -0.00093 -3.14030 D47 -0.00147 -0.00003 0.00000 -0.00071 -0.00070 -0.00218 D48 0.01802 -0.00005 0.00000 -0.00597 -0.00596 0.01205 D49 -3.12484 -0.00011 0.00000 -0.00739 -0.00739 -3.13224 D50 -3.13082 -0.00002 0.00000 -0.00394 -0.00394 -3.13476 D51 0.00950 -0.00008 0.00000 -0.00537 -0.00537 0.00413 D52 -0.00035 0.00001 0.00000 -0.00155 -0.00155 -0.00190 D53 3.14049 -0.00003 0.00000 -0.00041 -0.00041 3.14008 D54 -3.13820 0.00002 0.00000 -0.00179 -0.00178 -3.13998 D55 0.00264 -0.00001 0.00000 -0.00064 -0.00064 0.00199 D56 3.13753 0.00004 0.00000 0.01289 0.01288 -3.13277 D57 -0.02065 0.00022 0.00000 0.02181 0.02181 0.00116 D58 -0.00918 0.00006 0.00000 0.00141 0.00141 -0.00778 D59 3.11583 0.00023 0.00000 0.01032 0.01033 3.12616 D60 -3.13580 0.00002 0.00000 -0.01101 -0.01101 3.13637 D61 0.00402 0.00003 0.00000 -0.01015 -0.01015 -0.00613 D62 0.01089 0.00001 0.00000 0.00042 0.00042 0.01130 D63 -3.13247 0.00001 0.00000 0.00128 0.00128 -3.13119 D64 0.00040 -0.00006 0.00000 0.00002 0.00001 0.00041 D65 3.13553 0.00003 0.00000 0.00450 0.00450 3.14003 D66 -3.12476 -0.00023 0.00000 -0.00884 -0.00884 -3.13360 D67 0.01037 -0.00014 0.00000 -0.00436 -0.00435 0.00602 D68 0.00694 -0.00000 0.00000 -0.00322 -0.00323 0.00372 D69 3.13745 0.00013 0.00000 0.00730 0.00730 -3.13844 D70 -3.12806 -0.00009 0.00000 -0.00781 -0.00781 -3.13587 D71 0.00244 0.00003 0.00000 0.00271 0.00272 0.00516 D72 -0.00528 0.00006 0.00000 0.00501 0.00502 -0.00027 D73 3.12962 0.00005 0.00000 0.00386 0.00386 3.13348 D74 -3.13670 -0.00006 0.00000 -0.00465 -0.00464 -3.14135 D75 -0.00180 -0.00007 0.00000 -0.00580 -0.00580 -0.00760 D76 0.00526 0.00029 0.00000 -0.03770 -0.03769 -0.03243 D77 3.13609 0.00042 0.00000 -0.02746 -0.02747 3.10862 D78 -0.00380 -0.00007 0.00000 -0.00365 -0.00365 -0.00745 D79 3.13955 -0.00007 0.00000 -0.00450 -0.00450 3.13505 D80 -3.13857 -0.00006 0.00000 -0.00248 -0.00248 -3.14105 D81 0.00478 -0.00006 0.00000 -0.00333 -0.00333 0.00145 D82 3.08417 0.00042 0.00000 0.09579 0.09579 -3.10323 D83 -1.12381 0.00012 0.00000 0.09260 0.09255 -1.03127 D84 1.00905 0.00070 0.00000 0.09741 0.09746 1.10651 Item Value Threshold Converged? Maximum Force 0.018958 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.596247 0.001800 NO RMS Displacement 0.069505 0.001200 NO Predicted change in Energy=-1.571060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018296 0.180457 0.053042 2 6 0 0.020157 0.172324 1.569337 3 6 0 1.320803 0.050607 2.225300 4 6 0 2.531696 0.504404 1.647831 5 6 0 3.722354 0.479372 2.341607 6 6 0 3.751135 -0.010907 3.653050 7 6 0 2.575873 -0.476821 4.256363 8 6 0 1.394214 -0.443850 3.551009 9 1 0 0.488929 -0.807387 4.023801 10 1 0 2.609325 -0.859681 5.266351 11 7 0 4.981313 -0.044902 4.381938 12 8 0 6.015612 0.376979 3.841131 13 8 0 4.984125 -0.494096 5.542002 14 1 0 4.635632 0.828633 1.881695 15 1 0 2.533555 0.876209 0.631965 16 1 0 -0.695370 -0.545953 1.979406 17 6 0 -1.429197 0.226865 -0.501594 18 6 0 -2.292485 -0.861047 -0.379001 19 6 0 -3.586507 -0.830669 -0.894637 20 6 0 -4.039945 0.313807 -1.553288 21 6 0 -3.186055 1.411196 -1.689303 22 6 0 -1.900159 1.359140 -1.172433 23 1 0 -1.248700 2.218094 -1.292550 24 1 0 -3.541862 2.293143 -2.208174 25 8 0 -5.284433 0.453133 -2.091516 26 6 0 -6.173539 -0.644928 -2.016120 27 1 0 -7.077259 -0.332421 -2.533850 28 1 0 -5.760781 -1.527758 -2.511514 29 1 0 -6.415882 -0.889817 -0.978708 30 1 0 -4.223363 -1.696324 -0.779327 31 1 0 -1.954222 -1.760153 0.122696 32 1 0 0.509372 1.066104 -0.320637 33 8 0 0.681003 -0.996571 -0.452014 34 1 0 0.473198 -1.081542 -1.391426 35 1 0 -0.434107 1.312182 1.980482 36 8 0 -0.909647 2.529480 2.416838 37 1 0 -1.453334 2.300143 3.180872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516804 0.000000 3 C 2.555142 1.461773 0.000000 4 C 3.025022 2.534613 1.416215 0.000000 5 C 4.395378 3.794330 2.442298 1.378266 0.000000 6 C 5.215869 4.277339 2.819356 2.402806 1.400388 7 C 4.982934 3.764729 2.445117 2.787327 2.427965 8 C 3.823704 2.488920 1.416820 2.411460 2.781229 9 H 4.123111 2.684022 2.159346 3.396900 3.865303 10 H 5.929997 4.629982 3.425916 3.867873 3.403825 11 N 6.617115 5.707098 4.249652 3.711832 2.454137 12 O 7.127151 6.414702 4.975808 4.118795 2.741913 13 O 7.457073 6.392743 4.971634 4.709138 3.575226 14 H 5.042137 4.672356 3.422204 2.141579 1.080545 15 H 2.707613 2.773317 2.165896 1.081770 2.119811 16 H 2.167251 1.093644 2.116908 3.409860 4.549590 17 C 1.516713 2.528311 3.876792 4.515056 5.889485 18 C 2.538371 3.195652 4.546355 5.407886 6.736225 19 C 3.827871 4.481650 5.881525 6.758622 8.099934 20 C 4.332636 5.123986 6.563887 7.312315 8.686248 21 C 3.819055 4.736384 6.122670 6.682171 8.052493 22 C 2.536235 3.551542 4.861218 5.322199 6.688432 23 H 2.734315 3.739729 4.865759 5.086646 6.398564 24 H 4.689569 5.608515 6.951990 7.413263 8.761227 25 O 5.692599 6.451308 7.901017 8.664712 10.038700 26 C 6.545969 7.203144 8.639362 9.514548 10.871179 27 H 7.535517 8.213662 9.660418 10.512791 11.876900 28 H 6.516984 7.277559 8.664726 9.497105 10.840259 29 H 6.568036 7.003091 8.426527 9.428770 10.755603 30 H 4.679501 5.197647 6.543495 7.507671 8.809557 31 H 2.742012 3.118559 4.292503 5.251449 6.493271 32 H 1.096559 2.147132 2.858575 2.877528 4.213674 33 O 1.459279 2.426704 2.945155 3.176057 4.385492 34 H 1.980075 3.247082 3.883414 3.998715 5.189317 35 H 2.273483 1.294092 2.175136 3.091788 4.254428 36 O 3.449630 2.671887 3.340120 4.066343 5.065969 37 H 4.041747 3.048907 3.697210 4.631992 5.550434 6 7 8 9 10 6 C 0.000000 7 C 1.400822 0.000000 8 C 2.398527 1.376565 0.000000 9 H 3.378435 2.125723 1.084081 0.000000 10 H 2.151020 1.080637 2.142851 2.458200 0.000000 11 N 1.430304 2.447133 3.703631 4.570685 2.659394 12 O 2.305144 3.568360 4.702686 5.655114 3.894017 13 O 2.306920 2.729990 4.105368 4.754985 2.418535 14 H 2.150549 3.403801 3.861685 4.945738 4.290946 15 H 3.375860 3.868946 3.400217 4.303434 4.949403 16 H 4.781084 3.986270 2.616624 2.377071 4.671557 17 C 6.644806 6.258907 4.984486 5.022757 7.124566 18 C 7.314746 6.733137 5.404699 5.208052 7.476479 19 C 8.671473 8.039461 6.687373 6.387546 8.737674 20 C 9.376156 8.840033 7.493862 7.271292 9.596735 21 C 8.870610 8.492077 7.202841 7.146130 9.334047 22 C 7.556417 7.271688 6.034448 6.115753 8.168020 23 H 7.377381 7.258124 6.126255 6.358968 8.208303 24 H 9.635891 9.321460 8.063756 8.043511 10.180664 25 O 10.717129 10.146172 8.789027 8.503983 10.870746 26 C 11.447298 10.766825 9.397033 8.994194 11.411363 27 H 12.475385 11.803000 10.430905 10.023751 12.447934 28 H 11.435875 10.789274 9.440497 9.071282 11.445531 29 H 11.206868 10.412886 9.039625 8.526916 10.975246 30 H 9.277888 8.548390 7.202615 6.787190 9.161649 31 H 6.933568 6.265454 4.969709 4.700572 6.934984 32 H 5.240149 5.253567 4.248829 4.731229 6.271593 33 O 5.220038 5.101910 4.103457 4.483928 6.036296 34 H 6.110472 6.056769 5.067799 5.422185 6.995588 35 H 4.697265 4.176141 2.982107 3.085405 4.977590 36 O 5.450199 4.956869 3.928716 3.958917 5.655908 37 H 5.714052 5.010261 3.971778 3.760273 5.553278 11 12 13 14 15 11 N 0.000000 12 O 1.241060 0.000000 13 O 1.243999 2.171566 0.000000 14 H 2.670912 2.438796 3.907545 0.000000 15 H 4.571899 4.761586 5.656103 2.445980 0.000000 16 H 6.184492 7.025319 6.704585 5.506234 3.776784 17 C 8.063335 8.620150 8.841694 6.544031 4.172530 18 C 8.731595 9.400356 9.388397 7.480947 5.227884 19 C 10.092928 10.774349 10.723774 8.835432 6.534455 20 C 10.804566 11.411309 11.507810 9.345040 6.950001 21 C 10.280373 10.785452 11.075819 8.618016 6.195840 22 C 8.954162 9.421247 9.793442 7.233650 4.811122 23 H 8.725481 9.083755 9.639253 6.828747 4.450827 24 H 11.024542 11.472187 11.854383 9.259763 6.854544 25 O 12.146571 12.762959 12.830088 10.692759 8.289589 26 C 12.873457 13.561972 13.477442 11.584581 9.227117 27 H 13.903954 14.579675 14.516285 12.571273 10.190727 28 H 12.849557 13.515456 13.467761 11.529885 9.190023 29 H 12.623250 13.393194 13.139118 11.544303 9.263128 30 H 10.681381 11.422951 11.233094 9.588442 7.366519 31 H 8.317744 9.050544 8.894518 7.295345 5.229714 32 H 6.583828 6.936417 7.538447 4.683233 2.245178 33 O 6.539528 6.983966 7.395781 4.941321 2.848555 34 H 7.397935 7.760496 8.292526 5.629205 3.488836 35 H 6.077453 6.777573 6.730848 5.093705 3.288706 36 O 6.722534 7.390608 7.324290 5.824893 4.216007 37 H 6.953162 7.740778 7.404295 6.397554 4.941639 16 17 18 19 20 16 H 0.000000 17 C 2.700205 0.000000 18 C 2.865683 1.394219 0.000000 19 C 4.086545 2.434511 1.393304 0.000000 20 C 4.940171 2.815958 2.410985 1.396156 0.000000 21 C 4.846995 2.428959 2.771001 2.412015 1.397100 22 C 3.874917 1.397811 2.390123 2.777806 2.411733 23 H 4.318776 2.150159 3.377154 3.862465 3.389003 24 H 5.805067 3.412517 3.854313 3.389037 2.143533 25 O 6.215310 4.176349 3.689381 2.442053 1.363031 26 C 6.781177 5.055946 4.217754 2.825768 2.384452 27 H 7.819436 6.028555 5.274172 3.888525 3.256439 28 H 6.840372 5.087347 4.125675 2.797802 2.696449 29 H 6.449258 5.132411 4.166879 2.831242 2.724689 30 H 4.623926 3.403403 2.141550 1.080852 2.161778 31 H 2.550757 2.147936 1.083749 2.136178 3.385331 32 H 3.056195 2.120170 3.401136 4.550104 4.773014 33 O 2.830064 2.439713 2.977470 4.293609 5.021677 34 H 3.607619 2.474437 2.953409 4.097675 4.726696 35 H 1.876413 2.885969 3.707243 4.774489 5.146489 36 O 3.113768 3.753560 4.607019 5.424209 5.519952 37 H 3.180926 4.226065 4.834252 5.564367 5.748770 21 22 23 24 25 21 C 0.000000 22 C 1.386865 0.000000 23 H 2.135848 1.084726 0.000000 24 H 1.083354 2.154138 2.470343 0.000000 25 O 2.341549 3.621999 4.476671 2.536888 0.000000 26 C 3.641361 4.794775 5.742342 3.949033 1.414896 27 H 4.346830 5.614019 6.482134 4.415732 2.006734 28 H 3.992830 5.003171 5.989671 4.428871 2.080201 29 H 4.028819 5.048474 6.037995 4.461256 2.078950 30 H 3.400109 3.858454 4.943146 4.292073 2.732741 31 H 3.854634 3.377909 4.281020 4.937890 4.570741 32 H 3.955821 2.572405 2.315710 4.634751 6.089329 33 O 4.720420 3.568021 3.842437 5.633729 6.354214 34 H 4.437636 3.411409 3.723212 5.308134 5.999639 35 H 4.588065 3.477411 3.492417 5.307095 6.390993 36 O 4.826281 3.903034 3.737844 5.326833 6.616285 37 H 5.245108 4.476205 4.478852 5.779604 6.773983 26 27 28 29 30 26 C 0.000000 27 H 1.087389 0.000000 28 H 1.093240 1.778327 0.000000 29 H 1.093126 1.779488 1.784831 0.000000 30 H 2.537377 3.617086 2.322184 2.344642 0.000000 31 H 4.860133 5.944844 4.634971 4.677283 2.442686 32 H 7.103773 8.025657 7.130420 7.226191 5.499108 33 O 7.039519 8.060135 6.783825 7.117203 4.964836 34 H 6.690290 7.673052 6.349504 6.904094 4.776013 35 H 7.262519 8.198499 7.524410 7.027605 5.570109 36 O 7.578690 8.410662 8.017689 7.317099 6.249288 37 H 7.613312 8.439016 8.100012 7.218368 6.271203 31 32 33 34 35 31 H 0.000000 32 H 3.775391 0.000000 33 O 2.803171 2.073968 0.000000 34 H 2.940314 2.400059 0.965866 0.000000 35 H 3.898893 2.499171 3.534240 4.233543 0.000000 36 O 4.975457 3.413042 4.815965 5.427211 1.377809 37 H 5.107772 4.199480 5.349914 6.004434 1.858985 36 37 36 O 0.000000 37 H 0.965370 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.697220 0.869247 0.086040 2 6 0 0.164683 -0.374492 -0.018511 3 6 0 1.613476 -0.203447 -0.110840 4 6 0 2.306218 0.899399 0.445492 5 6 0 3.682624 0.970832 0.440986 6 6 0 4.429429 -0.066471 -0.131176 7 6 0 3.780779 -1.170459 -0.699300 8 6 0 2.405485 -1.228001 -0.685636 9 1 0 1.910305 -2.084727 -1.128411 10 1 0 4.365422 -1.962731 -1.144580 11 7 0 5.858218 -0.002064 -0.144720 12 8 0 6.423552 0.976734 0.367709 13 8 0 6.500030 -0.930651 -0.667536 14 1 0 4.191692 1.822368 0.869139 15 1 0 1.748029 1.716736 0.882084 16 1 0 -0.202256 -1.045573 -0.800216 17 6 0 -2.182060 0.559977 0.090679 18 6 0 -2.826066 0.079587 -1.048764 19 6 0 -4.191573 -0.197236 -1.056200 20 6 0 -4.943526 0.008799 0.101975 21 6 0 -4.314829 0.494471 1.251215 22 6 0 -2.955220 0.767673 1.236524 23 1 0 -2.484740 1.150014 2.136021 24 1 0 -4.905821 0.659205 2.144102 25 8 0 -6.281084 -0.231410 0.207286 26 6 0 -6.972417 -0.685613 -0.940621 27 1 0 -8.015371 -0.772026 -0.645335 28 1 0 -6.888699 0.027151 -1.765323 29 1 0 -6.605055 -1.662594 -1.265394 30 1 0 -4.652390 -0.567047 -1.961257 31 1 0 -2.258974 -0.078916 -1.958597 32 1 0 -0.469367 1.393531 1.021802 33 8 0 -0.375863 1.770954 -1.015391 34 1 0 -1.062889 2.448939 -1.050426 35 1 0 -0.002578 -1.061272 1.065476 36 8 0 -0.174670 -1.787221 2.223812 37 1 0 -0.209265 -2.701453 1.915719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0386298 0.0963672 0.0958142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1552.8263312994 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.31D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.65D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996807 0.079842 0.000566 0.000016 Ang= 9.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2432 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2736 931. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1012.42150445 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152154 0.000185040 -0.000944090 2 6 0.001961688 0.000313378 0.001569964 3 6 -0.001367936 0.000685280 -0.000738765 4 6 0.000440433 0.000173476 0.000160307 5 6 -0.000063235 -0.000044559 -0.000046921 6 6 0.000029343 -0.000368950 0.000915435 7 6 -0.000756144 -0.000174761 -0.000238181 8 6 0.000356692 -0.000270667 0.000303923 9 1 -0.000001591 0.000045741 -0.000035292 10 1 0.000009089 0.000013149 -0.000094162 11 7 0.000162094 -0.000476532 0.001727222 12 8 0.000336766 0.000495627 -0.001348232 13 8 -0.000822810 0.000389125 -0.001576078 14 1 0.000212543 0.000028603 0.000086864 15 1 -0.000028470 0.000098828 0.000050852 16 1 0.000248873 -0.000034187 -0.000194566 17 6 -0.000289825 0.000311839 0.000040113 18 6 0.000072898 0.000239286 0.000352100 19 6 -0.000034934 0.000012345 -0.000172419 20 6 0.002000183 0.000644120 0.001036202 21 6 0.000351310 -0.000084723 0.000171596 22 6 0.000077804 -0.000124288 -0.000190946 23 1 -0.000032089 -0.000045963 0.000004396 24 1 -0.000052517 -0.000003194 0.000022232 25 8 0.003006515 0.004632309 -0.001330680 26 6 -0.004646449 -0.004442569 -0.000020877 27 1 -0.000516149 -0.000318695 0.000141096 28 1 -0.000011786 -0.000149781 -0.000095626 29 1 -0.000213062 -0.000277461 0.000199416 30 1 0.000074827 -0.000036977 0.000110121 31 1 0.000014268 0.000023929 0.000047158 32 1 0.000267899 -0.000297091 0.000063921 33 8 -0.001333465 -0.000276477 0.001354393 34 1 0.000783812 0.000626812 -0.000259534 35 1 0.000290061 -0.002506633 -0.001646117 36 8 -0.000197873 0.000765107 0.000590989 37 1 -0.000176610 0.000249513 -0.000015815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646449 RMS 0.001025452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007420652 RMS 0.000716053 Search for a saddle point. Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08023 -0.00202 0.00131 0.00182 0.00266 Eigenvalues --- 0.00288 0.00511 0.00805 0.00913 0.01242 Eigenvalues --- 0.01407 0.01617 0.01687 0.01719 0.01745 Eigenvalues --- 0.01789 0.01881 0.02001 0.02054 0.02142 Eigenvalues --- 0.02184 0.02312 0.02393 0.02533 0.02601 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04078 Eigenvalues --- 0.04655 0.05043 0.05501 0.06133 0.07091 Eigenvalues --- 0.07387 0.08396 0.08417 0.08495 0.08975 Eigenvalues --- 0.10640 0.10704 0.10722 0.11019 0.11215 Eigenvalues --- 0.11800 0.11895 0.12513 0.12593 0.13768 Eigenvalues --- 0.14333 0.15075 0.15649 0.15828 0.16730 Eigenvalues --- 0.17067 0.17250 0.17413 0.17887 0.18259 Eigenvalues --- 0.19100 0.19331 0.19534 0.19735 0.20276 Eigenvalues --- 0.20979 0.21170 0.24177 0.24747 0.24886 Eigenvalues --- 0.25835 0.27950 0.29350 0.29781 0.31213 Eigenvalues --- 0.31510 0.32664 0.32973 0.33397 0.33472 Eigenvalues --- 0.33844 0.34643 0.34900 0.35075 0.35564 Eigenvalues --- 0.35800 0.36004 0.36036 0.36377 0.36420 Eigenvalues --- 0.37292 0.38024 0.39536 0.41141 0.41539 Eigenvalues --- 0.42588 0.43539 0.43583 0.44615 0.46014 Eigenvalues --- 0.48942 0.50563 0.51183 0.51772 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69807 -0.66218 0.12283 -0.09292 0.08493 D7 A11 D1 D4 D19 1 -0.06023 0.05958 -0.05622 -0.05492 0.05422 RFO step: Lambda0=6.284380464D-05 Lambda=-2.63310849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15508678 RMS(Int)= 0.02024666 Iteration 2 RMS(Cart)= 0.02254480 RMS(Int)= 0.00154786 Iteration 3 RMS(Cart)= 0.00149249 RMS(Int)= 0.00002653 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00002644 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86634 -0.00048 0.00000 -0.00001 -0.00001 2.86634 R2 2.86617 0.00007 0.00000 -0.00082 -0.00082 2.86535 R3 2.07220 -0.00013 0.00000 -0.00344 -0.00344 2.06876 R4 2.75764 -0.00093 0.00000 -0.00117 -0.00117 2.75647 R5 2.76235 -0.00176 0.00000 -0.01671 -0.01671 2.74564 R6 2.06669 -0.00021 0.00000 -0.00177 -0.00177 2.06492 R7 2.44548 -0.00163 0.00000 0.00870 0.00870 2.45418 R8 2.67626 0.00004 0.00000 0.00283 0.00283 2.67909 R9 2.67740 0.00016 0.00000 0.00351 0.00351 2.68092 R10 2.60455 -0.00061 0.00000 -0.00369 -0.00369 2.60085 R11 2.04425 -0.00002 0.00000 0.00023 0.00023 2.04448 R12 2.64635 -0.00037 0.00000 0.00090 0.00090 2.64725 R13 2.04193 0.00015 0.00000 0.00055 0.00055 2.04249 R14 2.64717 0.00027 0.00000 0.00239 0.00239 2.64956 R15 2.70288 -0.00090 0.00000 -0.01553 -0.01553 2.68735 R16 2.60133 -0.00044 0.00000 -0.00290 -0.00290 2.59843 R17 2.04211 -0.00009 0.00000 -0.00018 -0.00018 2.04193 R18 2.04862 -0.00003 0.00000 -0.00006 -0.00006 2.04856 R19 2.34526 0.00103 0.00000 0.00960 0.00960 2.35486 R20 2.35082 -0.00161 0.00000 -0.00309 -0.00309 2.34773 R21 2.63469 -0.00023 0.00000 0.00065 0.00066 2.63535 R22 2.64148 -0.00015 0.00000 -0.00180 -0.00180 2.63968 R23 2.63296 0.00006 0.00000 -0.00159 -0.00159 2.63137 R24 2.04799 0.00001 0.00000 0.00051 0.00051 2.04850 R25 2.63835 0.00006 0.00000 0.00200 0.00199 2.64035 R26 2.04251 -0.00000 0.00000 0.00003 0.00003 2.04254 R27 2.64014 0.00014 0.00000 -0.00071 -0.00071 2.63942 R28 2.57576 0.00255 0.00000 -0.00965 -0.00965 2.56611 R29 2.62079 -0.00005 0.00000 0.00118 0.00118 2.62197 R30 2.04724 0.00000 0.00000 0.00000 0.00000 2.04725 R31 2.04983 -0.00006 0.00000 0.00001 0.00001 2.04984 R32 2.67377 0.00742 0.00000 0.07483 0.07483 2.74860 R33 2.05487 0.00027 0.00000 -0.00038 -0.00038 2.05448 R34 2.06592 0.00016 0.00000 -0.00231 -0.00231 2.06362 R35 2.06571 0.00029 0.00000 -0.00162 -0.00162 2.06409 R36 1.82522 0.00003 0.00000 -0.00033 -0.00033 1.82489 R37 2.60368 0.00121 0.00000 -0.01306 -0.01306 2.59062 R38 1.82428 0.00003 0.00000 -0.00014 -0.00014 1.82415 A1 1.97068 0.00006 0.00000 0.01000 0.00998 1.98065 A2 1.91006 0.00022 0.00000 0.00256 0.00251 1.91257 A3 1.90658 -0.00106 0.00000 -0.01474 -0.01473 1.89185 A4 1.87371 -0.00003 0.00000 0.00149 0.00145 1.87516 A5 1.92186 0.00070 0.00000 -0.00050 -0.00046 1.92140 A6 1.87854 0.00015 0.00000 0.00125 0.00124 1.87977 A7 2.06190 -0.00009 0.00000 0.00611 0.00609 2.06799 A8 1.94096 -0.00015 0.00000 -0.00412 -0.00409 1.93686 A9 1.87966 -0.00034 0.00000 -0.02785 -0.02785 1.85181 A10 1.93820 0.00019 0.00000 0.00491 0.00484 1.94304 A11 1.81637 0.00039 0.00000 0.01067 0.01067 1.82704 A12 1.80257 0.00003 0.00000 0.01026 0.01011 1.81268 A13 2.15450 -0.00030 0.00000 0.00126 0.00125 2.15575 A14 2.08869 0.00013 0.00000 0.00103 0.00102 2.08971 A15 2.03651 0.00017 0.00000 -0.00171 -0.00172 2.03479 A16 2.12653 -0.00010 0.00000 -0.00036 -0.00036 2.12617 A17 2.08807 0.00004 0.00000 0.00089 0.00089 2.08896 A18 2.06856 0.00006 0.00000 -0.00050 -0.00050 2.06805 A19 2.08922 -0.00001 0.00000 0.00240 0.00240 2.09162 A20 2.10602 0.00018 0.00000 0.00143 0.00143 2.10745 A21 2.08793 -0.00017 0.00000 -0.00382 -0.00382 2.08411 A22 2.09732 0.00029 0.00000 -0.00151 -0.00151 2.09581 A23 2.09813 -0.00164 0.00000 -0.00976 -0.00976 2.08837 A24 2.08772 0.00135 0.00000 0.01127 0.01127 2.09899 A25 2.08465 -0.00024 0.00000 -0.00007 -0.00008 2.08458 A26 2.08793 0.00011 0.00000 0.00010 0.00010 2.08803 A27 2.11059 0.00013 0.00000 -0.00004 -0.00004 2.11055 A28 2.13210 -0.00011 0.00000 0.00130 0.00130 2.13339 A29 2.07355 0.00001 0.00000 -0.00187 -0.00187 2.07168 A30 2.07754 0.00010 0.00000 0.00057 0.00057 2.07811 A31 2.07904 -0.00097 0.00000 -0.00586 -0.00587 2.07318 A32 2.07801 -0.00051 0.00000 -0.00197 -0.00197 2.07604 A33 2.12613 0.00148 0.00000 0.00785 0.00784 2.13397 A34 2.11760 -0.00025 0.00000 -0.00087 -0.00089 2.11672 A35 2.11030 0.00023 0.00000 0.00124 0.00123 2.11152 A36 2.05516 0.00002 0.00000 -0.00049 -0.00050 2.05466 A37 2.12412 0.00007 0.00000 0.00028 0.00028 2.12440 A38 2.08840 -0.00007 0.00000 0.00157 0.00157 2.08997 A39 2.07064 -0.00000 0.00000 -0.00186 -0.00186 2.06878 A40 2.08759 0.00003 0.00000 0.00088 0.00088 2.08847 A41 2.08322 -0.00014 0.00000 -0.00061 -0.00061 2.08260 A42 2.11238 0.00011 0.00000 -0.00027 -0.00027 2.11211 A43 2.08439 -0.00023 0.00000 -0.00177 -0.00177 2.08262 A44 2.17318 -0.00002 0.00000 0.00038 0.00038 2.17356 A45 2.02561 0.00025 0.00000 0.00139 0.00139 2.02701 A46 2.09546 0.00014 0.00000 0.00073 0.00073 2.09619 A47 2.07755 -0.00011 0.00000 -0.00043 -0.00043 2.07712 A48 2.11014 -0.00002 0.00000 -0.00029 -0.00029 2.10985 A49 2.11960 -0.00003 0.00000 0.00037 0.00037 2.11997 A50 2.08545 0.00001 0.00000 0.00002 0.00001 2.08546 A51 2.07814 0.00002 0.00000 -0.00039 -0.00039 2.07775 A52 2.06391 0.00165 0.00000 0.00604 0.00604 2.06994 A53 1.84818 0.00074 0.00000 -0.00142 -0.00144 1.84674 A54 1.94476 -0.00009 0.00000 -0.01479 -0.01485 1.92991 A55 1.94308 0.00024 0.00000 -0.00979 -0.00984 1.93324 A56 1.90722 -0.00022 0.00000 0.01143 0.01141 1.91863 A57 1.90921 -0.00045 0.00000 0.00583 0.00581 1.91501 A58 1.91011 -0.00021 0.00000 0.00912 0.00904 1.91915 A59 1.88019 -0.00010 0.00000 0.00303 0.00303 1.88321 A60 1.80816 0.00050 0.00000 0.00547 0.00547 1.81363 A61 3.13787 -0.00035 0.00000 -0.00354 -0.00358 3.13430 A62 3.13584 -0.00012 0.00000 -0.01536 -0.01536 3.12048 D1 3.08086 0.00027 0.00000 0.10318 0.10316 -3.09916 D2 0.80975 0.00023 0.00000 0.09428 0.09431 0.90406 D3 -1.15350 0.00046 0.00000 0.09957 0.09950 -1.05400 D4 -1.11647 0.00043 0.00000 0.11327 0.11327 -1.00320 D5 2.89560 0.00038 0.00000 0.10436 0.10442 3.00003 D6 0.93236 0.00061 0.00000 0.10965 0.10961 1.04197 D7 0.93613 0.00011 0.00000 0.10769 0.10770 1.04383 D8 -1.33498 0.00006 0.00000 0.09878 0.09885 -1.23613 D9 2.98496 0.00029 0.00000 0.10407 0.10403 3.08899 D10 -1.20856 0.00064 0.00000 0.12836 0.12837 -1.08020 D11 1.95015 0.00059 0.00000 0.13738 0.13739 2.08754 D12 2.96792 0.00036 0.00000 0.11802 0.11801 3.08593 D13 -0.15656 0.00030 0.00000 0.12703 0.12703 -0.02953 D14 0.92764 -0.00018 0.00000 0.11595 0.11595 1.04359 D15 -2.19684 -0.00024 0.00000 0.12497 0.12497 -2.07187 D16 2.91801 0.00062 0.00000 0.17176 0.17177 3.08978 D17 0.74443 0.00081 0.00000 0.16958 0.16956 0.91399 D18 -1.29284 0.00038 0.00000 0.16736 0.16737 -1.12547 D19 0.49479 0.00015 0.00000 0.04087 0.04083 0.53562 D20 -2.73960 0.00026 0.00000 0.04848 0.04845 -2.69115 D21 2.76716 0.00004 0.00000 0.04562 0.04563 2.81279 D22 -0.46722 0.00015 0.00000 0.05323 0.05325 -0.41398 D23 -1.58743 0.00035 0.00000 0.06480 0.06482 -1.52261 D24 1.46137 0.00046 0.00000 0.07241 0.07244 1.53380 D25 2.43855 -0.00010 0.00000 -0.34945 -0.34959 2.08896 D26 -1.64405 -0.00023 0.00000 -0.35496 -0.35498 -1.99904 D27 0.38225 0.00011 0.00000 -0.33963 -0.33946 0.04278 D28 3.04140 0.00014 0.00000 0.01316 0.01315 3.05455 D29 -0.10805 0.00015 0.00000 0.01846 0.01846 -0.08959 D30 -0.00997 0.00003 0.00000 0.00563 0.00563 -0.00434 D31 3.12377 0.00005 0.00000 0.01093 0.01094 3.13470 D32 -3.04633 -0.00014 0.00000 -0.01219 -0.01218 -3.05852 D33 0.09488 -0.00008 0.00000 -0.00877 -0.00877 0.08611 D34 0.00862 -0.00006 0.00000 -0.00494 -0.00494 0.00368 D35 -3.13335 0.00000 0.00000 -0.00152 -0.00152 -3.13488 D36 0.00460 0.00001 0.00000 -0.00244 -0.00244 0.00216 D37 3.13951 0.00000 0.00000 0.00077 0.00077 3.14028 D38 -3.12922 -0.00000 0.00000 -0.00769 -0.00770 -3.13692 D39 0.00568 -0.00001 0.00000 -0.00449 -0.00448 0.00120 D40 0.00260 -0.00003 0.00000 -0.00170 -0.00170 0.00091 D41 3.13894 -0.00003 0.00000 -0.00270 -0.00270 3.13625 D42 -3.13237 -0.00002 0.00000 -0.00489 -0.00489 -3.13726 D43 0.00397 -0.00003 0.00000 -0.00590 -0.00589 -0.00192 D44 -0.00393 -0.00000 0.00000 0.00237 0.00237 -0.00156 D45 3.13420 -0.00001 0.00000 -0.00114 -0.00114 3.13305 D46 -3.14030 0.00001 0.00000 0.00344 0.00344 -3.13686 D47 -0.00218 0.00001 0.00000 -0.00008 -0.00007 -0.00225 D48 0.01205 -0.00009 0.00000 -0.01240 -0.01240 -0.00034 D49 -3.13224 0.00005 0.00000 -0.00893 -0.00893 -3.14116 D50 -3.13476 -0.00009 0.00000 -0.01344 -0.01344 3.13499 D51 0.00413 0.00005 0.00000 -0.00997 -0.00997 -0.00583 D52 -0.00190 0.00005 0.00000 0.00107 0.00107 -0.00083 D53 3.14008 -0.00002 0.00000 -0.00236 -0.00236 3.13772 D54 -3.13998 0.00005 0.00000 0.00462 0.00463 -3.13535 D55 0.00199 -0.00001 0.00000 0.00120 0.00120 0.00320 D56 -3.13277 -0.00002 0.00000 0.00892 0.00891 -3.12386 D57 0.00116 -0.00001 0.00000 0.00744 0.00743 0.00859 D58 -0.00778 0.00004 0.00000 0.00020 0.00020 -0.00758 D59 3.12616 0.00005 0.00000 -0.00129 -0.00128 3.12487 D60 3.13637 0.00002 0.00000 -0.00849 -0.00850 3.12787 D61 -0.00613 0.00003 0.00000 -0.00963 -0.00963 -0.01576 D62 0.01130 -0.00003 0.00000 0.00021 0.00021 0.01152 D63 -3.13119 -0.00003 0.00000 -0.00092 -0.00092 -3.13212 D64 0.00041 -0.00002 0.00000 -0.00022 -0.00022 0.00019 D65 3.14003 0.00000 0.00000 0.00198 0.00198 -3.14117 D66 -3.13360 -0.00003 0.00000 0.00123 0.00123 -3.13237 D67 0.00602 -0.00001 0.00000 0.00343 0.00343 0.00945 D68 0.00372 -0.00000 0.00000 -0.00017 -0.00017 0.00355 D69 -3.13844 -0.00005 0.00000 -0.00069 -0.00069 -3.13912 D70 -3.13587 -0.00003 0.00000 -0.00240 -0.00241 -3.13828 D71 0.00516 -0.00007 0.00000 -0.00292 -0.00292 0.00224 D72 -0.00027 0.00001 0.00000 0.00057 0.00057 0.00030 D73 3.13348 0.00001 0.00000 0.00206 0.00206 3.13554 D74 -3.14135 0.00005 0.00000 0.00105 0.00105 -3.14030 D75 -0.00760 0.00005 0.00000 0.00253 0.00253 -0.00507 D76 -0.03243 0.00010 0.00000 -0.00559 -0.00559 -0.03802 D77 3.10862 0.00006 0.00000 -0.00610 -0.00610 3.10252 D78 -0.00745 0.00001 0.00000 -0.00060 -0.00060 -0.00805 D79 3.13505 0.00000 0.00000 0.00053 0.00053 3.13557 D80 -3.14105 0.00000 0.00000 -0.00212 -0.00212 3.14002 D81 0.00145 -0.00000 0.00000 -0.00099 -0.00099 0.00046 D82 -3.10323 -0.00020 0.00000 -0.02872 -0.02872 -3.13195 D83 -1.03127 -0.00007 0.00000 -0.02382 -0.02386 -1.05513 D84 1.10651 -0.00024 0.00000 -0.02959 -0.02954 1.07697 Item Value Threshold Converged? Maximum Force 0.007421 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.679176 0.001800 NO RMS Displacement 0.163389 0.001200 NO Predicted change in Energy=-1.914789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002555 0.091093 0.063502 2 6 0 0.041732 0.043548 1.578910 3 6 0 1.338287 0.003548 2.233393 4 6 0 2.504494 0.605970 1.697704 5 6 0 3.691639 0.634302 2.393489 6 6 0 3.767603 0.054223 3.666341 7 6 0 2.637280 -0.554731 4.229711 8 6 0 1.457749 -0.574825 3.523304 9 1 0 0.588520 -1.050438 3.963077 10 1 0 2.706062 -1.006938 5.208667 11 7 0 4.997944 0.079994 4.379030 12 8 0 5.986993 0.622224 3.849286 13 8 0 5.050649 -0.438751 5.506681 14 1 0 4.570686 1.097272 1.967880 15 1 0 2.471567 1.056624 0.714689 16 1 0 -0.622707 -0.733060 1.965454 17 6 0 -1.407990 0.188874 -0.497116 18 6 0 -2.347952 -0.816968 -0.274474 19 6 0 -3.634569 -0.746480 -0.802294 20 6 0 -4.004710 0.355872 -1.576901 21 6 0 -3.073463 1.369719 -1.812970 22 6 0 -1.795059 1.277913 -1.281578 23 1 0 -1.083769 2.072378 -1.480395 24 1 0 -3.364112 2.219383 -2.418986 25 8 0 -5.230193 0.527126 -2.136208 26 6 0 -6.225677 -0.519559 -1.965874 27 1 0 -7.110030 -0.176543 -2.497128 28 1 0 -5.872974 -1.458576 -2.397560 29 1 0 -6.462237 -0.660726 -0.908912 30 1 0 -4.332333 -1.548019 -0.604977 31 1 0 -2.077563 -1.684531 0.316562 32 1 0 0.554181 0.963831 -0.292633 33 8 0 0.661504 -1.100086 -0.454001 34 1 0 0.587974 -1.086263 -1.416787 35 1 0 -0.500479 1.149736 1.989963 36 8 0 -1.050602 2.331948 2.413161 37 1 0 -1.812738 2.058363 2.938613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516800 0.000000 3 C 2.552244 1.452929 0.000000 4 C 3.036611 2.528958 1.417714 0.000000 5 C 4.401248 3.786073 2.441669 1.376312 0.000000 6 C 5.214969 4.270784 2.820901 2.403207 1.400862 7 C 4.974245 3.757865 2.446291 2.788534 2.428412 8 C 3.813943 2.483577 1.418680 2.413041 2.780060 9 H 4.105990 2.679559 2.159825 3.398023 3.864105 10 H 5.917348 4.623560 3.426973 3.868975 3.404447 11 N 6.605217 5.692630 4.242957 3.699115 2.440504 12 O 7.105557 6.390274 4.960276 4.093577 2.718113 13 O 7.446060 6.383514 4.969071 4.699219 3.562347 14 H 5.055055 4.666161 3.422738 2.140916 1.080837 15 H 2.734516 2.770794 2.167892 1.081893 2.117853 16 H 2.163617 1.092710 2.111843 3.412342 4.546040 17 C 1.516279 2.536276 3.877121 4.505411 5.878794 18 C 2.537654 3.144218 4.533321 5.427750 6.760242 19 C 3.826572 4.450783 5.874286 6.765146 8.111283 20 C 4.333391 5.141049 6.571917 7.290770 8.664601 21 C 3.819229 4.792497 6.140279 6.634889 8.000109 22 C 2.535913 3.616607 4.878206 5.273877 6.635074 23 H 2.734617 3.839564 4.892713 5.012614 6.315027 24 H 4.689609 5.684822 6.976182 7.347841 8.686543 25 O 5.688325 6.467545 7.906483 8.633103 10.006434 26 C 6.574079 7.222395 8.667239 9.534385 10.894430 27 H 7.559409 8.234697 9.684231 10.518936 11.884935 28 H 6.551345 7.283710 8.694011 9.550681 10.900280 29 H 6.575585 6.999063 8.435848 9.423441 10.755657 30 H 4.677663 5.141488 6.528372 7.528892 8.839539 31 H 2.742725 3.011842 4.265195 5.305581 6.555479 32 H 1.094741 2.147603 2.813854 2.809489 4.143367 33 O 1.458661 2.413450 2.982973 3.307125 4.505333 34 H 1.981451 3.247931 3.882586 4.029486 5.206850 35 H 2.253865 1.298695 2.180382 3.067729 4.242919 36 O 3.411851 2.669446 3.340742 4.016165 5.036987 37 H 3.925962 3.057340 3.827344 4.720995 5.711680 6 7 8 9 10 6 C 0.000000 7 C 1.402085 0.000000 8 C 2.398247 1.375031 0.000000 9 H 3.378594 2.124673 1.084051 0.000000 10 H 2.152139 1.080545 2.141368 2.457106 0.000000 11 N 1.422086 2.449063 3.700546 4.570986 2.668790 12 O 2.298213 3.570788 4.696089 5.652810 3.907249 13 O 2.296972 2.732847 4.106244 4.761036 2.430789 14 H 2.148875 3.403389 3.860781 4.944807 4.290365 15 H 3.375910 3.870311 3.402612 4.305532 4.950668 16 H 4.773642 3.973183 2.603888 2.357605 4.655550 17 C 6.643739 6.265784 4.995945 5.041356 7.135219 18 C 7.327279 6.723763 5.381924 5.160835 7.459489 19 C 8.683431 8.043254 6.683708 6.374609 8.740886 20 C 9.380375 8.869159 7.531052 7.332587 9.640314 21 C 8.863046 8.534055 7.265600 7.254655 9.399724 22 C 7.544702 7.306060 6.091000 6.213620 8.222160 23 H 7.355111 7.304329 6.205159 6.494607 8.281821 24 H 9.621876 9.376438 8.146701 8.188148 10.268264 25 O 10.716975 10.178038 8.830228 8.575979 10.921753 26 C 11.485500 10.813811 9.442942 9.048070 11.466801 27 H 12.504580 11.849196 10.479077 10.087895 12.506978 28 H 11.489133 10.824143 9.464520 9.076078 11.474255 29 H 11.229147 10.450737 9.076238 8.579122 11.027345 30 H 9.296252 8.540277 7.177385 6.732719 9.144957 31 H 6.957748 6.230484 4.900313 4.561485 6.875674 32 H 5.179474 5.205471 4.212513 4.708453 6.227265 33 O 5.287485 5.112559 4.090092 4.417960 6.021188 34 H 6.103192 6.030350 5.042080 5.379984 6.956237 35 H 4.714543 4.215116 3.026532 3.149582 5.029234 36 O 5.474814 5.023270 3.996694 4.065648 5.751133 37 H 5.973808 5.319573 4.239295 4.059583 5.913440 11 12 13 14 15 11 N 0.000000 12 O 1.246138 0.000000 13 O 1.242365 2.179304 0.000000 14 H 2.651613 2.402350 3.887525 0.000000 15 H 4.556729 4.729970 5.643669 2.445085 0.000000 16 H 6.170748 7.005267 6.694317 5.506492 3.787073 17 C 8.051375 8.588642 8.840447 6.530387 4.156011 18 C 8.741958 9.409993 9.397026 7.520639 5.264652 19 C 10.101953 10.774275 10.739221 8.854349 6.545023 20 C 10.798009 11.373152 11.524239 9.308736 6.905404 21 C 10.254359 10.710358 11.083730 8.532413 6.102004 22 C 8.923137 9.344305 9.792401 7.149428 4.715735 23 H 8.676963 8.972409 9.630996 6.694348 4.300066 24 H 10.986992 11.370370 11.861285 9.135904 6.725108 25 O 12.135198 12.714576 12.846882 10.640763 8.229526 26 C 12.906856 13.574574 13.527791 11.603879 9.236440 27 H 13.926608 14.575563 14.560626 12.569727 10.180545 28 H 12.902179 13.565089 13.521930 11.604286 9.254388 29 H 12.643052 13.389165 13.181641 11.536546 9.241117 30 H 10.702562 11.447223 11.252697 9.637474 7.403968 31 H 8.347454 9.101556 8.905095 7.393544 5.326070 32 H 6.507890 6.840149 7.471112 4.610861 2.167875 33 O 6.599658 7.060132 7.431802 5.096626 3.048535 34 H 7.375601 7.733037 8.262515 5.664432 3.561332 35 H 6.089716 6.769242 6.760593 5.071485 3.235437 36 O 6.746913 7.383316 7.380508 5.772484 4.113020 37 H 7.236998 7.982959 7.741876 6.527950 4.929969 16 17 18 19 20 16 H 0.000000 17 C 2.744245 0.000000 18 C 2.828566 1.394567 0.000000 19 C 4.090467 2.434271 1.392461 0.000000 20 C 5.017170 2.817229 2.411788 1.397212 0.000000 21 C 4.970349 2.428924 2.770368 2.411349 1.396723 22 C 3.995201 1.396857 2.389242 2.776991 2.412454 23 H 4.467318 2.149312 3.376496 3.861652 3.389336 24 H 5.954454 3.412179 3.853692 3.388684 2.142929 25 O 6.296080 4.172562 3.685099 2.438732 1.357925 26 C 6.847933 5.086181 4.240995 2.849430 2.418755 27 H 7.893650 6.053664 5.294122 3.908468 3.282270 28 H 6.864951 5.124633 4.164725 2.839438 2.730588 29 H 6.509018 5.141674 4.165846 2.830977 2.742102 30 H 4.586131 3.402971 2.140429 1.080867 2.162585 31 H 2.395985 2.149429 1.084020 2.134490 3.385608 32 H 3.059977 2.119548 3.404988 4.553080 4.775190 33 O 2.763633 2.438459 3.028070 4.324648 5.015403 34 H 3.609717 2.540795 3.161812 4.280528 4.816444 35 H 1.886918 2.816451 3.522606 4.605959 5.062843 36 O 3.126949 3.631832 4.338453 5.147112 5.343429 37 H 3.186731 3.932307 4.344872 5.018027 5.300291 21 22 23 24 25 21 C 0.000000 22 C 1.387488 0.000000 23 H 2.136169 1.084728 0.000000 24 H 1.083356 2.154528 2.470330 0.000000 25 O 2.337932 3.618593 4.473335 2.534946 0.000000 26 C 3.678207 4.830066 5.778671 3.986937 1.454494 27 H 4.376399 5.642865 6.512082 4.447299 2.039412 28 H 4.022221 5.036187 6.020408 4.452216 2.103446 29 H 4.052631 5.067520 6.060064 4.491517 2.105988 30 H 3.399588 3.857647 4.942347 4.292015 2.730759 31 H 3.854241 3.377860 4.281477 4.937507 4.565806 32 H 3.954235 2.568188 2.307062 4.631502 6.086744 33 O 4.679392 3.517736 3.763507 5.575448 6.339537 34 H 4.426616 3.359533 3.574322 5.248874 6.080432 35 H 4.596841 3.520703 3.637978 5.365014 6.307387 36 O 4.783099 3.913604 3.902340 5.358605 6.436080 37 H 4.963990 4.291785 4.478752 5.580013 6.306940 26 27 28 29 30 26 C 0.000000 27 H 1.087186 0.000000 28 H 1.092019 1.784330 0.000000 29 H 1.092271 1.782274 1.788818 0.000000 30 H 2.548435 3.629984 2.365360 2.327264 0.000000 31 H 4.875810 5.959581 4.671473 4.666405 2.439643 32 H 7.139093 8.056077 7.183807 7.228355 5.503178 33 O 7.075028 8.088513 6.826810 7.151760 5.016158 34 H 6.859190 7.826493 6.545562 7.081278 5.008161 35 H 7.156332 8.098097 7.410624 6.871959 5.356744 36 O 7.354484 8.192688 7.795279 7.019834 5.910420 37 H 7.083339 7.912230 7.571599 6.619270 5.649015 31 32 33 34 35 31 H 0.000000 32 H 3.782990 0.000000 33 O 2.904794 2.072995 0.000000 34 H 3.235353 2.338322 0.965689 0.000000 35 H 3.649731 2.521332 3.519213 4.217863 0.000000 36 O 4.645695 3.430509 4.788609 5.388655 1.370896 37 H 4.577613 4.152259 5.254284 5.884012 1.856762 36 37 36 O 0.000000 37 H 0.965298 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.681186 0.812994 -0.320298 2 6 0 0.184219 -0.394675 -0.014859 3 6 0 1.627985 -0.248827 -0.087457 4 6 0 2.307573 0.962827 0.195332 5 6 0 3.681768 1.036792 0.214047 6 6 0 4.445112 -0.106826 -0.054019 7 6 0 3.810748 -1.323635 -0.341772 8 6 0 2.437065 -1.382770 -0.356186 9 1 0 1.952860 -2.325789 -0.582964 10 1 0 4.406558 -2.199422 -0.555277 11 7 0 5.864738 -0.024404 -0.040058 12 8 0 6.399647 1.072486 0.212067 13 8 0 6.528816 -1.046590 -0.280073 14 1 0 4.182029 1.970096 0.430591 15 1 0 1.739587 1.860330 0.401173 16 1 0 -0.155333 -1.270457 -0.573184 17 6 0 -2.165283 0.550376 -0.154199 18 6 0 -2.823447 -0.402324 -0.931373 19 6 0 -4.189911 -0.636280 -0.801040 20 6 0 -4.931266 0.096708 0.129188 21 6 0 -4.287796 1.057826 0.912152 22 6 0 -2.926101 1.278678 0.763375 23 1 0 -2.444876 2.033222 1.376337 24 1 0 -4.868597 1.627181 1.627809 25 8 0 -6.264476 -0.051825 0.340016 26 6 0 -6.997418 -1.003050 -0.480667 27 1 0 -8.030868 -0.946861 -0.147807 28 1 0 -6.930948 -0.730556 -1.536050 29 1 0 -6.617014 -2.016162 -0.332501 30 1 0 -4.660576 -1.384454 -1.423120 31 1 0 -2.267667 -0.975272 -1.664815 32 1 0 -0.415934 1.634247 0.353231 33 8 0 -0.398977 1.248571 -1.683501 34 1 0 -0.986692 1.987393 -1.886696 35 1 0 -0.053474 -0.704080 1.223842 36 8 0 -0.291719 -1.006347 2.539605 37 1 0 -0.640914 -1.905834 2.511579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582302 0.0964474 0.0957412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.1282910320 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.96D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.984021 0.178048 0.001039 0.000654 Ang= 20.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2851 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2931 2929. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1012.42165111 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505825 -0.000652554 0.000357343 2 6 -0.002533870 0.002302282 -0.002163842 3 6 0.001696354 -0.000505150 0.000775508 4 6 -0.000524131 -0.000216132 -0.000074006 5 6 -0.000231187 0.000255123 -0.000523951 6 6 -0.002033520 0.000297516 -0.001816598 7 6 0.000507482 0.000043101 0.000228313 8 6 -0.000188876 0.000104020 -0.000239070 9 1 0.000024356 -0.000003535 -0.000022169 10 1 0.000010181 -0.000016554 0.000090125 11 7 0.002462957 0.000886686 -0.001050807 12 8 -0.001128125 -0.001519710 0.002783107 13 8 0.001335399 0.000262053 0.000532034 14 1 -0.000242031 -0.000127880 0.000030265 15 1 0.000028249 0.000006356 -0.000105543 16 1 -0.000172325 0.000237480 0.000367145 17 6 0.000063650 -0.000889325 0.000572227 18 6 -0.000003260 0.000028621 -0.000056794 19 6 0.000327901 0.000083437 0.000039173 20 6 0.002885067 -0.001741362 0.002277223 21 6 0.000613914 0.000327985 -0.000097473 22 6 0.000027784 -0.000131215 -0.000195813 23 1 0.000006977 0.000099512 0.000052206 24 1 -0.000039132 0.000024828 -0.000033240 25 8 -0.014439962 -0.007712065 -0.001649863 26 6 0.009296339 0.007933448 -0.000149726 27 1 0.001007732 0.000687466 -0.000135698 28 1 -0.000031645 0.000319530 0.000024440 29 1 0.000249438 0.000292845 -0.000400348 30 1 -0.000062295 -0.000093874 -0.000081188 31 1 -0.000044626 0.000165290 -0.000082310 32 1 0.000118999 0.000490459 -0.000020268 33 8 0.000368780 -0.000268940 0.000669343 34 1 -0.000055051 0.000161884 -0.000544799 35 1 0.000263503 -0.000895267 0.000060770 36 8 0.000213583 -0.000410126 0.000784453 37 1 -0.000284433 0.000173769 -0.000200170 ------------------------------------------------------------------- Cartesian Forces: Max 0.014439962 RMS 0.002111433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013919807 RMS 0.001237185 Search for a saddle point. Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 -0.00146 0.00120 0.00204 0.00260 Eigenvalues --- 0.00288 0.00536 0.00806 0.00914 0.01242 Eigenvalues --- 0.01407 0.01617 0.01688 0.01719 0.01765 Eigenvalues --- 0.01792 0.01882 0.02001 0.02054 0.02142 Eigenvalues --- 0.02184 0.02319 0.02405 0.02533 0.02601 Eigenvalues --- 0.02678 0.02710 0.02752 0.02904 0.04119 Eigenvalues --- 0.04655 0.05051 0.05513 0.06132 0.07091 Eigenvalues --- 0.07385 0.08396 0.08417 0.08497 0.08974 Eigenvalues --- 0.10697 0.10709 0.10776 0.11019 0.11233 Eigenvalues --- 0.11800 0.11895 0.12513 0.12594 0.13768 Eigenvalues --- 0.14334 0.15086 0.15667 0.15827 0.16728 Eigenvalues --- 0.17066 0.17264 0.17412 0.17887 0.18259 Eigenvalues --- 0.19105 0.19331 0.19533 0.19735 0.20277 Eigenvalues --- 0.20987 0.21171 0.24212 0.24749 0.24920 Eigenvalues --- 0.26202 0.27953 0.29351 0.29815 0.31222 Eigenvalues --- 0.31512 0.32687 0.32980 0.33407 0.33472 Eigenvalues --- 0.33846 0.34643 0.34921 0.35075 0.35564 Eigenvalues --- 0.35800 0.36004 0.36036 0.36377 0.36423 Eigenvalues --- 0.37294 0.38026 0.39537 0.41141 0.41544 Eigenvalues --- 0.42588 0.43540 0.43585 0.44615 0.46015 Eigenvalues --- 0.48948 0.50566 0.51183 0.51773 0.52569 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 -0.69830 0.66224 -0.12187 0.09308 -0.08445 A11 D7 D19 D1 D4 1 -0.05947 0.05752 -0.05535 0.05366 0.05219 RFO step: Lambda0=2.717521802D-05 Lambda=-2.76765457D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13326893 RMS(Int)= 0.03072643 Iteration 2 RMS(Cart)= 0.02670020 RMS(Int)= 0.00504028 Iteration 3 RMS(Cart)= 0.00513644 RMS(Int)= 0.00036835 Iteration 4 RMS(Cart)= 0.00010726 RMS(Int)= 0.00035327 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86634 -0.00063 0.00000 -0.00754 -0.00754 2.85880 R2 2.86535 0.00007 0.00000 -0.00032 -0.00032 2.86503 R3 2.06876 0.00046 0.00000 0.00081 0.00081 2.06957 R4 2.75647 0.00019 0.00000 0.00548 0.00548 2.76195 R5 2.74564 0.00182 0.00000 0.01158 0.01158 2.75722 R6 2.06492 0.00007 0.00000 0.00095 0.00095 2.06587 R7 2.45418 -0.00084 0.00000 0.01621 0.01621 2.47039 R8 2.67909 -0.00018 0.00000 -0.00116 -0.00116 2.67793 R9 2.68092 -0.00019 0.00000 -0.00125 -0.00125 2.67967 R10 2.60085 0.00038 0.00000 0.00202 0.00202 2.60287 R11 2.04448 0.00010 0.00000 0.00040 0.00040 2.04488 R12 2.64725 0.00067 0.00000 -0.00052 -0.00052 2.64673 R13 2.04249 -0.00026 0.00000 -0.00059 -0.00059 2.04190 R14 2.64956 -0.00006 0.00000 -0.00192 -0.00191 2.64764 R15 2.68735 0.00344 0.00000 0.02216 0.02216 2.70952 R16 2.59843 0.00035 0.00000 0.00186 0.00186 2.60029 R17 2.04193 0.00009 0.00000 0.00030 0.00030 2.04223 R18 2.04856 -0.00003 0.00000 -0.00007 -0.00007 2.04849 R19 2.35486 -0.00274 0.00000 -0.01287 -0.01287 2.34199 R20 2.34773 0.00043 0.00000 0.00919 0.00919 2.35692 R21 2.63535 -0.00004 0.00000 0.00012 0.00012 2.63547 R22 2.63968 0.00015 0.00000 0.00245 0.00245 2.64213 R23 2.63137 0.00023 0.00000 -0.00007 -0.00007 2.63130 R24 2.04850 -0.00019 0.00000 -0.00048 -0.00048 2.04802 R25 2.64035 0.00021 0.00000 -0.00145 -0.00145 2.63890 R26 2.04254 0.00010 0.00000 0.00017 0.00017 2.04271 R27 2.63942 0.00059 0.00000 -0.00178 -0.00178 2.63764 R28 2.56611 0.00468 0.00000 0.02895 0.02895 2.59505 R29 2.62197 0.00004 0.00000 0.00062 0.00062 2.62259 R30 2.04725 0.00005 0.00000 -0.00007 -0.00007 2.04718 R31 2.04984 0.00007 0.00000 0.00074 0.00074 2.05058 R32 2.74860 -0.01392 0.00000 -0.10009 -0.10009 2.64850 R33 2.05448 -0.00054 0.00000 0.00061 0.00061 2.05510 R34 2.06362 -0.00030 0.00000 0.00319 0.00319 2.06681 R35 2.06409 -0.00048 0.00000 0.00242 0.00242 2.06652 R36 1.82489 0.00055 0.00000 0.00162 0.00162 1.82651 R37 2.59062 0.00000 0.00000 -0.02473 -0.02473 2.56589 R38 1.82415 0.00007 0.00000 -0.00067 -0.00067 1.82348 A1 1.98065 0.00019 0.00000 0.00872 0.00871 1.98936 A2 1.91257 -0.00002 0.00000 0.00298 0.00297 1.91554 A3 1.89185 -0.00028 0.00000 -0.00462 -0.00461 1.88724 A4 1.87516 -0.00001 0.00000 -0.00269 -0.00272 1.87244 A5 1.92140 0.00008 0.00000 -0.00357 -0.00356 1.91783 A6 1.87977 0.00005 0.00000 -0.00116 -0.00116 1.87861 A7 2.06799 -0.00136 0.00000 -0.01356 -0.01452 2.05347 A8 1.93686 0.00023 0.00000 0.00083 0.00231 1.93917 A9 1.85181 0.00178 0.00000 0.09013 0.09028 1.94209 A10 1.94304 0.00045 0.00000 -0.00583 -0.00690 1.93614 A11 1.82704 -0.00020 0.00000 -0.00654 -0.00752 1.81952 A12 1.81268 -0.00077 0.00000 -0.06760 -0.06780 1.74488 A13 2.15575 -0.00034 0.00000 -0.00135 -0.00137 2.15437 A14 2.08971 0.00039 0.00000 0.00246 0.00247 2.09218 A15 2.03479 -0.00005 0.00000 -0.00069 -0.00069 2.03410 A16 2.12617 0.00013 0.00000 0.00157 0.00158 2.12775 A17 2.08896 -0.00005 0.00000 0.00174 0.00174 2.09070 A18 2.06805 -0.00009 0.00000 -0.00332 -0.00332 2.06474 A19 2.09162 -0.00001 0.00000 -0.00204 -0.00204 2.08958 A20 2.10745 -0.00007 0.00000 -0.00093 -0.00093 2.10652 A21 2.08411 0.00008 0.00000 0.00297 0.00297 2.08708 A22 2.09581 -0.00038 0.00000 0.00124 0.00124 2.09705 A23 2.08837 0.00185 0.00000 0.00861 0.00861 2.09698 A24 2.09899 -0.00147 0.00000 -0.00986 -0.00986 2.08914 A25 2.08458 0.00023 0.00000 -0.00017 -0.00017 2.08441 A26 2.08803 -0.00013 0.00000 -0.00018 -0.00018 2.08785 A27 2.11055 -0.00010 0.00000 0.00035 0.00035 2.11090 A28 2.13339 0.00007 0.00000 0.00009 0.00009 2.13348 A29 2.07168 -0.00004 0.00000 0.00049 0.00049 2.07217 A30 2.07811 -0.00003 0.00000 -0.00058 -0.00058 2.07753 A31 2.07318 0.00197 0.00000 0.00830 0.00830 2.08147 A32 2.07604 0.00065 0.00000 0.00152 0.00152 2.07756 A33 2.13397 -0.00262 0.00000 -0.00981 -0.00982 2.12415 A34 2.11672 0.00076 0.00000 0.00527 0.00524 2.12196 A35 2.11152 -0.00056 0.00000 -0.00423 -0.00426 2.10726 A36 2.05466 -0.00020 0.00000 -0.00135 -0.00138 2.05329 A37 2.12440 0.00011 0.00000 0.00058 0.00058 2.12498 A38 2.08997 -0.00007 0.00000 0.00143 0.00143 2.09140 A39 2.06878 -0.00005 0.00000 -0.00202 -0.00202 2.06677 A40 2.08847 0.00021 0.00000 -0.00137 -0.00137 2.08710 A41 2.08260 -0.00006 0.00000 0.00070 0.00070 2.08330 A42 2.11211 -0.00015 0.00000 0.00067 0.00066 2.11277 A43 2.08262 -0.00040 0.00000 0.00361 0.00360 2.08622 A44 2.17356 0.00033 0.00000 -0.00260 -0.00262 2.17094 A45 2.02701 0.00007 0.00000 -0.00102 -0.00103 2.02598 A46 2.09619 0.00007 0.00000 -0.00289 -0.00289 2.09331 A47 2.07712 -0.00006 0.00000 0.00153 0.00152 2.07864 A48 2.10985 -0.00000 0.00000 0.00138 0.00138 2.11123 A49 2.11997 0.00021 0.00000 0.00134 0.00134 2.12131 A50 2.08546 -0.00009 0.00000 -0.00078 -0.00079 2.08467 A51 2.07775 -0.00012 0.00000 -0.00057 -0.00057 2.07718 A52 2.06994 -0.00242 0.00000 -0.01187 -0.01187 2.05808 A53 1.84674 -0.00169 0.00000 0.00040 0.00037 1.84711 A54 1.92991 0.00020 0.00000 0.01934 0.01922 1.94913 A55 1.93324 -0.00007 0.00000 0.01704 0.01692 1.95015 A56 1.91863 0.00047 0.00000 -0.01389 -0.01393 1.90470 A57 1.91501 0.00066 0.00000 -0.01071 -0.01075 1.90427 A58 1.91915 0.00038 0.00000 -0.01206 -0.01225 1.90690 A59 1.88321 -0.00026 0.00000 -0.00180 -0.00180 1.88142 A60 1.81363 0.00035 0.00000 0.01859 0.01859 1.83222 A61 3.13430 -0.00078 0.00000 -0.03321 -0.03383 3.10047 A62 3.12048 0.00102 0.00000 0.05674 0.05644 3.17692 D1 -3.09916 -0.00037 0.00000 0.01288 0.01262 -3.08654 D2 0.90406 0.00004 0.00000 0.03390 0.03427 0.93833 D3 -1.05400 -0.00011 0.00000 0.06461 0.06447 -0.98953 D4 -1.00320 -0.00028 0.00000 0.01733 0.01709 -0.98610 D5 3.00003 0.00013 0.00000 0.03836 0.03874 3.03877 D6 1.04197 -0.00002 0.00000 0.06906 0.06894 1.11091 D7 1.04383 -0.00039 0.00000 0.01496 0.01471 1.05855 D8 -1.23613 0.00002 0.00000 0.03598 0.03636 -1.19977 D9 3.08899 -0.00013 0.00000 0.06669 0.06656 -3.12763 D10 -1.08020 0.00019 0.00000 0.10338 0.10338 -0.97682 D11 2.08754 0.00021 0.00000 0.11780 0.11780 2.20534 D12 3.08593 0.00011 0.00000 0.09600 0.09601 -3.10125 D13 -0.02953 0.00013 0.00000 0.11042 0.11043 0.08090 D14 1.04359 0.00002 0.00000 0.10085 0.10084 1.14443 D15 -2.07187 0.00004 0.00000 0.11527 0.11526 -1.95660 D16 3.08978 0.00012 0.00000 0.08219 0.08219 -3.11122 D17 0.91399 0.00002 0.00000 0.07674 0.07674 0.99073 D18 -1.12547 -0.00003 0.00000 0.08257 0.08257 -1.04290 D19 0.53562 0.00050 0.00000 0.01377 0.01333 0.54895 D20 -2.69115 0.00055 0.00000 0.01983 0.01940 -2.67175 D21 2.81279 -0.00002 0.00000 -0.00434 -0.00411 2.80868 D22 -0.41398 0.00004 0.00000 0.00173 0.00196 -0.41202 D23 -1.52261 -0.00082 0.00000 -0.08865 -0.08845 -1.61106 D24 1.53380 -0.00077 0.00000 -0.08259 -0.08238 1.45142 D25 2.08896 0.00027 0.00000 -0.43543 -0.43803 1.65093 D26 -1.99904 -0.00034 0.00000 -0.39770 -0.39810 -2.39713 D27 0.04278 -0.00052 0.00000 -0.44903 -0.44603 -0.40325 D28 3.05455 0.00007 0.00000 0.00665 0.00664 3.06119 D29 -0.08959 0.00002 0.00000 0.00661 0.00660 -0.08299 D30 -0.00434 -0.00001 0.00000 0.00061 0.00062 -0.00372 D31 3.13470 -0.00005 0.00000 0.00057 0.00058 3.13528 D32 -3.05852 -0.00002 0.00000 -0.00522 -0.00523 -3.06374 D33 0.08611 -0.00002 0.00000 -0.00492 -0.00493 0.08119 D34 0.00368 0.00001 0.00000 0.00038 0.00039 0.00406 D35 -3.13488 0.00002 0.00000 0.00069 0.00069 -3.13419 D36 0.00216 0.00001 0.00000 -0.00104 -0.00105 0.00111 D37 3.14028 -0.00003 0.00000 -0.00142 -0.00142 3.13886 D38 -3.13692 0.00005 0.00000 -0.00101 -0.00101 -3.13793 D39 0.00120 0.00001 0.00000 -0.00138 -0.00139 -0.00018 D40 0.00091 -0.00001 0.00000 0.00048 0.00048 0.00139 D41 3.13625 -0.00001 0.00000 -0.00119 -0.00119 3.13505 D42 -3.13726 0.00003 0.00000 0.00086 0.00086 -3.13640 D43 -0.00192 0.00002 0.00000 -0.00081 -0.00082 -0.00274 D44 -0.00156 0.00001 0.00000 0.00049 0.00049 -0.00107 D45 3.13305 0.00001 0.00000 -0.00052 -0.00052 3.13253 D46 -3.13686 0.00000 0.00000 0.00210 0.00209 -3.13477 D47 -0.00225 -0.00000 0.00000 0.00109 0.00108 -0.00117 D48 -0.00034 0.00011 0.00000 -0.00094 -0.00094 -0.00129 D49 -3.14116 -0.00010 0.00000 -0.00533 -0.00533 3.13669 D50 3.13499 0.00011 0.00000 -0.00257 -0.00257 3.13242 D51 -0.00583 -0.00010 0.00000 -0.00696 -0.00696 -0.01279 D52 -0.00083 -0.00001 0.00000 -0.00093 -0.00093 -0.00176 D53 3.13772 -0.00002 0.00000 -0.00123 -0.00123 3.13648 D54 -3.13535 -0.00001 0.00000 0.00010 0.00009 -3.13525 D55 0.00320 -0.00002 0.00000 -0.00020 -0.00021 0.00299 D56 -3.12386 -0.00006 0.00000 0.00515 0.00519 -3.11867 D57 0.00859 0.00000 0.00000 0.00499 0.00502 0.01361 D58 -0.00758 -0.00009 0.00000 -0.00886 -0.00886 -0.01644 D59 3.12487 -0.00002 0.00000 -0.00902 -0.00902 3.11585 D60 3.12787 0.00003 0.00000 -0.00614 -0.00610 3.12178 D61 -0.01576 -0.00002 0.00000 -0.01102 -0.01099 -0.02675 D62 0.01152 0.00003 0.00000 0.00769 0.00768 0.01919 D63 -3.13212 -0.00001 0.00000 0.00280 0.00278 -3.12933 D64 0.00019 0.00005 0.00000 0.00296 0.00298 0.00317 D65 -3.14117 0.00003 0.00000 -0.00071 -0.00070 3.14131 D66 -3.13237 -0.00002 0.00000 0.00310 0.00312 -3.12925 D67 0.00945 -0.00004 0.00000 -0.00057 -0.00056 0.00889 D68 0.00355 0.00005 0.00000 0.00436 0.00437 0.00792 D69 -3.13912 0.00004 0.00000 -0.00574 -0.00574 3.13832 D70 -3.13828 0.00007 0.00000 0.00810 0.00811 -3.13017 D71 0.00224 0.00007 0.00000 -0.00200 -0.00200 0.00024 D72 0.00030 -0.00010 0.00000 -0.00552 -0.00553 -0.00522 D73 3.13554 -0.00001 0.00000 -0.00158 -0.00159 3.13395 D74 -3.14030 -0.00010 0.00000 0.00376 0.00376 -3.13654 D75 -0.00507 -0.00001 0.00000 0.00769 0.00770 0.00264 D76 -0.03802 0.00035 0.00000 0.11242 0.11241 0.07439 D77 3.10252 0.00034 0.00000 0.10261 0.10262 -3.07805 D78 -0.00805 0.00006 0.00000 -0.00062 -0.00061 -0.00867 D79 3.13557 0.00011 0.00000 0.00425 0.00426 3.13983 D80 3.14002 -0.00003 0.00000 -0.00463 -0.00463 3.13539 D81 0.00046 0.00002 0.00000 0.00024 0.00024 0.00070 D82 -3.13195 0.00010 0.00000 -0.07085 -0.07084 3.08039 D83 -1.05513 -0.00023 0.00000 -0.07690 -0.07702 -1.13215 D84 1.07697 0.00034 0.00000 -0.06736 -0.06725 1.00972 Item Value Threshold Converged? Maximum Force 0.013920 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.594530 0.001800 NO RMS Displacement 0.130184 0.001200 NO Predicted change in Energy=-2.389443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000220 0.089020 0.070838 2 6 0 0.031352 0.026238 1.582017 3 6 0 1.337536 0.009191 2.231972 4 6 0 2.481288 0.657659 1.703305 5 6 0 3.675640 0.700413 2.388050 6 6 0 3.778478 0.088654 3.643764 7 6 0 2.671733 -0.565601 4.200606 8 6 0 1.485619 -0.599919 3.503915 9 1 0 0.634781 -1.111981 3.938606 10 1 0 2.762978 -1.042020 5.166327 11 7 0 5.019637 0.120711 4.360924 12 8 0 5.996153 0.693238 3.856378 13 8 0 5.086517 -0.426154 5.479870 14 1 0 4.536361 1.198277 1.965170 15 1 0 2.428554 1.134847 0.733533 16 1 0 -0.601442 -0.783108 1.955702 17 6 0 -1.396452 0.178910 -0.513147 18 6 0 -2.372862 -0.773151 -0.221273 19 6 0 -3.648079 -0.709003 -0.776749 20 6 0 -3.966666 0.330208 -1.653450 21 6 0 -2.999044 1.285533 -1.968511 22 6 0 -1.733159 1.200783 -1.406027 23 1 0 -0.991922 1.950575 -1.662677 24 1 0 -3.251586 2.084642 -2.654970 25 8 0 -5.189132 0.486591 -2.259185 26 6 0 -6.212900 -0.404989 -1.910956 27 1 0 -7.095762 -0.067757 -2.449015 28 1 0 -5.977456 -1.428985 -2.214596 29 1 0 -6.418977 -0.385559 -0.837171 30 1 0 -4.375148 -1.467908 -0.523964 31 1 0 -2.142374 -1.594133 0.447613 32 1 0 0.554208 0.967982 -0.274745 33 8 0 0.680237 -1.095897 -0.447914 34 1 0 0.681594 -1.037148 -1.412674 35 1 0 -0.578558 1.053763 2.112264 36 8 0 -1.194654 2.095503 2.727773 37 1 0 -2.093121 1.788022 2.899023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512812 0.000000 3 C 2.542925 1.459057 0.000000 4 C 3.024265 2.532902 1.417099 0.000000 5 C 4.388077 3.792761 2.443129 1.377382 0.000000 6 C 5.200419 4.277342 2.820934 2.402468 1.400587 7 C 4.962141 3.765487 2.446628 2.787319 2.428164 8 C 3.803732 2.490112 1.418020 2.411442 2.780685 9 H 4.099422 2.685737 2.159511 3.396731 3.864688 10 H 5.905804 4.631440 3.427443 3.867916 3.404092 11 N 6.603394 5.710888 4.254732 3.714091 2.456545 12 O 7.117014 6.418447 4.980897 4.122046 2.746055 13 O 7.442978 6.399423 4.979280 4.714267 3.580374 14 H 5.039792 4.670716 3.423097 2.141066 1.080526 15 H 2.726144 2.774079 2.168581 1.082103 2.116928 16 H 2.162126 1.093211 2.112747 3.412146 4.547658 17 C 1.516107 2.540008 3.878037 4.492073 5.866432 18 C 2.541279 3.109843 4.516362 5.414240 6.750136 19 C 3.829115 4.431994 5.867245 6.751857 8.101806 20 C 4.331747 5.152163 6.582865 7.276753 8.653069 21 C 3.818839 4.834808 6.170821 6.626499 7.992083 22 C 2.533816 3.663531 4.907555 5.265405 6.625745 23 H 2.730189 3.908734 4.935954 5.006462 6.305349 24 H 4.688701 5.741669 7.017816 7.341437 8.679551 25 O 5.701919 6.497708 7.936989 8.635157 10.011328 26 C 6.539797 7.167810 8.622324 9.475284 10.839123 27 H 7.531331 8.188639 9.645624 10.463645 11.832598 28 H 6.576846 7.255185 8.680405 9.552716 10.904171 29 H 6.500011 6.901361 8.350985 9.314346 10.652825 30 H 4.681646 5.107335 6.512431 7.515948 8.831570 31 H 2.750234 2.938972 4.226625 5.293919 6.548246 32 H 1.095167 2.146585 2.795803 2.778961 4.111619 33 O 1.461559 2.408498 2.972382 3.308548 4.499096 34 H 1.983414 3.243729 3.848186 3.977511 5.140908 35 H 2.330800 1.307272 2.185607 3.112363 4.277746 36 O 3.537224 2.664152 3.318207 4.077926 5.077544 37 H 3.907105 3.058067 3.921556 4.861345 5.892587 6 7 8 9 10 6 C 0.000000 7 C 1.401073 0.000000 8 C 2.398101 1.376016 0.000000 9 H 3.378059 2.125170 1.084015 0.000000 10 H 2.151246 1.080702 2.142595 2.457929 0.000000 11 N 1.433814 2.451404 3.707163 4.574368 2.663293 12 O 2.308422 3.571406 4.705465 5.657728 3.896217 13 O 2.312418 2.736265 4.111089 4.760652 2.424136 14 H 2.150193 3.403715 3.861122 4.945105 4.290830 15 H 3.374354 3.869271 3.401993 4.305618 4.949773 16 H 4.774225 3.974995 2.605062 2.359728 4.657733 17 C 6.638369 6.270876 5.004967 5.060672 7.144784 18 C 7.315751 6.711485 5.366089 5.144445 7.448180 19 C 8.679340 8.045785 6.685121 6.382778 8.748297 20 C 9.386484 8.896111 7.562471 7.384058 9.678867 21 C 8.880594 8.581516 7.322198 7.338037 9.461729 22 C 7.557470 7.345578 6.140895 6.286582 8.272922 23 H 7.374401 7.357418 6.271914 6.587851 8.348065 24 H 9.647789 9.439726 8.220696 8.294425 10.350057 25 O 10.743425 10.228842 8.885164 8.653670 10.986853 26 C 11.442300 10.784883 9.414140 9.033712 11.448150 27 H 12.465774 11.826634 10.457566 10.082331 12.495494 28 H 11.480499 10.803181 9.438549 9.037924 11.446526 29 H 11.148621 10.394836 9.020733 8.549342 10.990052 30 H 9.288404 8.531955 7.164203 6.718676 9.138580 31 H 6.935679 6.190191 4.846832 4.486880 6.828878 32 H 5.150131 5.183103 4.195726 4.699475 6.206774 33 O 5.267266 5.084881 4.063446 4.386785 5.988357 34 H 6.035370 5.974272 5.001047 5.352008 6.900394 35 H 4.718123 4.189022 2.988676 3.081909 4.988534 36 O 5.440453 4.919315 3.879634 3.885988 5.608338 37 H 6.157772 5.471516 4.344598 4.114875 6.060652 11 12 13 14 15 11 N 0.000000 12 O 1.239329 0.000000 13 O 1.247226 2.171682 0.000000 14 H 2.671019 2.441869 3.910826 0.000000 15 H 4.571668 4.761822 5.659435 2.442090 0.000000 16 H 6.180495 7.022851 6.700751 5.506632 3.788552 17 C 8.057676 8.602783 8.849363 6.509948 4.135056 18 C 8.743259 9.424328 9.394987 7.510288 5.254113 19 C 10.110065 10.790893 10.747951 8.839734 6.527343 20 C 10.815278 11.390687 11.550604 9.281671 6.873425 21 C 10.281916 10.732833 11.125850 8.500810 6.064863 22 C 8.945643 9.364442 9.827028 7.118416 4.679948 23 H 8.704655 8.993001 9.675342 6.655009 4.255219 24 H 11.022383 11.395365 11.916530 9.098542 6.681920 25 O 12.172867 12.749644 12.896319 10.627176 8.210099 26 C 12.875665 13.547296 13.501910 11.538692 9.167286 27 H 13.899413 14.551128 14.539724 12.505765 10.113726 28 H 12.906397 13.591463 13.513770 11.615218 9.269612 29 H 12.574514 13.316481 13.125664 11.418453 9.113591 30 H 10.707373 11.463936 11.254083 9.629087 7.392293 31 H 8.339610 9.115227 8.885080 7.396352 5.331272 32 H 6.492100 6.837868 7.456610 4.574691 2.134863 33 O 6.590558 7.070141 7.416366 5.094693 3.070610 34 H 7.313938 7.681255 8.202672 5.591617 3.517901 35 H 6.104658 6.811662 6.754554 5.119074 3.309108 36 O 6.721935 7.412679 7.306566 5.850736 4.245880 37 H 7.450396 8.218968 7.944214 6.720856 5.055841 16 17 18 19 20 16 H 0.000000 17 C 2.766357 0.000000 18 C 2.806643 1.394629 0.000000 19 C 4.093137 2.434687 1.392425 0.000000 20 C 5.058673 2.815881 2.410133 1.396446 0.000000 21 C 5.042540 2.431255 2.771845 2.412409 1.395780 22 C 4.064213 1.398153 2.389410 2.776724 2.409911 23 H 4.551721 2.150317 3.376881 3.861786 3.387444 24 H 6.041982 3.414784 3.855129 3.389597 2.142993 25 O 6.358011 4.186614 3.697487 2.449878 1.373242 26 C 6.825135 5.049058 4.211468 2.820843 2.377476 27 H 7.879685 6.024165 5.269364 3.885124 3.253082 28 H 6.834476 5.144498 4.170917 2.830508 2.730004 29 H 6.465438 5.064522 4.111034 2.790366 2.681877 30 H 4.567116 3.403639 2.140901 1.080957 2.162364 31 H 2.303598 2.150149 1.083764 2.132995 3.383134 32 H 3.062146 2.117674 3.406192 4.552307 4.769264 33 O 2.741881 2.437627 3.078465 4.357998 5.008074 34 H 3.613402 2.570257 3.289200 4.388411 4.851181 35 H 1.843674 2.885672 3.464468 4.568994 5.116973 36 O 3.038815 3.770625 4.279512 5.115293 5.476808 37 H 3.118601 3.836338 4.046494 4.707901 5.134238 21 22 23 24 25 21 C 0.000000 22 C 1.387817 0.000000 23 H 2.136434 1.085121 0.000000 24 H 1.083319 2.155618 2.471579 0.000000 25 O 2.349316 3.630661 4.485046 2.542537 0.000000 26 C 3.631811 4.785555 5.733143 3.939695 1.401527 27 H 4.341126 5.608434 6.476793 4.410547 1.994637 28 H 4.037339 5.058016 6.048272 4.468766 2.071925 29 H 3.970947 4.979656 5.965895 4.408928 2.072508 30 H 3.400267 3.857468 4.942561 4.292341 2.737449 31 H 3.855388 3.378608 4.282735 4.938599 4.575904 32 H 3.949085 2.562429 2.298339 4.625632 6.095546 33 O 4.639023 3.466584 3.681407 5.517804 6.343064 34 H 4.387584 3.292326 3.433605 5.172889 6.124033 35 H 4.750284 3.705818 3.901964 5.561863 6.378765 36 O 5.095779 4.263662 4.397517 5.762379 6.588946 37 H 4.976553 4.359802 4.695548 5.681273 6.155170 26 27 28 29 30 26 C 0.000000 27 H 1.087510 0.000000 28 H 1.093709 1.777217 0.000000 29 H 1.093554 1.776816 1.783530 0.000000 30 H 2.535918 3.614967 2.329623 2.333841 0.000000 31 H 4.852432 5.937704 4.671454 4.626084 2.438273 32 H 7.096195 8.020115 7.222957 7.125567 5.504019 33 O 7.080479 8.094914 6.896158 7.145274 5.069625 34 H 6.941323 7.905757 6.718599 7.153592 5.152282 35 H 7.075314 8.033494 7.350773 6.699352 5.265228 36 O 7.276885 8.142598 7.728145 6.793971 5.778169 37 H 6.702073 7.554591 7.182360 6.115279 5.246482 31 32 33 34 35 31 H 0.000000 32 H 3.789167 0.000000 33 O 3.002889 2.074963 0.000000 34 H 3.427200 2.309038 0.966548 0.000000 35 H 3.496847 2.643545 3.572131 4.287783 0.000000 36 O 4.439676 3.653072 4.877012 5.520608 1.357810 37 H 4.177417 4.213504 5.216368 5.854175 1.857962 36 37 36 O 0.000000 37 H 0.964942 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.680624 0.833538 -0.220175 2 6 0 0.175033 -0.405165 -0.071628 3 6 0 1.623758 -0.236095 -0.109842 4 6 0 2.286782 0.926446 0.356062 5 6 0 3.660784 1.016161 0.391416 6 6 0 4.438674 -0.064231 -0.043652 7 6 0 3.822076 -1.230902 -0.514493 8 6 0 2.448367 -1.304913 -0.543926 9 1 0 1.978011 -2.208768 -0.913927 10 1 0 4.430515 -2.056186 -0.855998 11 7 0 5.869647 0.022356 -0.018328 12 8 0 6.406459 1.061863 0.390567 13 8 0 6.542120 -0.954061 -0.405579 14 1 0 4.145954 1.913287 0.748225 15 1 0 1.708316 1.776058 0.694418 16 1 0 -0.144974 -1.189818 -0.762298 17 6 0 -2.168820 0.573373 -0.093019 18 6 0 -2.820282 -0.353601 -0.906225 19 6 0 -4.191528 -0.575968 -0.810912 20 6 0 -4.944067 0.145921 0.117863 21 6 0 -4.312689 1.087785 0.931777 22 6 0 -2.945297 1.295911 0.817944 23 1 0 -2.470121 2.033000 1.457003 24 1 0 -4.904438 1.648937 1.644884 25 8 0 -6.299244 0.008810 0.292480 26 6 0 -6.959695 -0.980255 -0.449027 27 1 0 -7.994717 -0.959259 -0.115913 28 1 0 -6.924213 -0.771902 -1.522121 29 1 0 -6.543082 -1.973615 -0.260532 30 1 0 -4.656932 -1.303705 -1.460731 31 1 0 -2.256502 -0.915836 -1.641472 32 1 0 -0.411078 1.564099 0.549901 33 8 0 -0.390246 1.433606 -1.520849 34 1 0 -0.918618 2.239155 -1.599136 35 1 0 -0.049258 -1.002533 1.069339 36 8 0 -0.232024 -1.671167 2.236889 37 1 0 -0.887746 -2.349862 2.035604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0502008 0.0967507 0.0951174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.8689626852 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.38D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997708 -0.067662 0.000167 -0.000508 Ang= -7.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2713 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-13 for 1607 1498. Error on total polarization charges = 0.02395 SCF Done: E(RB3LYP) = -1012.42141149 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501431 0.001011270 0.000067565 2 6 0.000697005 -0.000366642 0.002942748 3 6 -0.000876339 -0.000575374 -0.000398745 4 6 0.000211822 0.000175923 -0.000082543 5 6 0.000373633 -0.000088624 0.000490435 6 6 0.002404002 -0.000480792 0.002001506 7 6 -0.000317610 -0.000045435 -0.000090897 8 6 -0.000005871 0.000312631 0.000345661 9 1 0.000008621 -0.000027884 -0.000040652 10 1 -0.000011408 0.000043587 -0.000076523 11 7 -0.002624668 -0.002351126 0.003908721 12 8 0.001085933 0.001422730 -0.002357735 13 8 -0.001489016 0.001373805 -0.003996669 14 1 0.000219862 0.000078192 -0.000006013 15 1 -0.000033264 -0.000097978 0.000068185 16 1 0.000817403 -0.001158844 -0.000524929 17 6 -0.000680356 -0.000507435 -0.000342649 18 6 -0.000019929 0.000020853 0.000083727 19 6 -0.000518318 0.000203615 -0.000304998 20 6 -0.002213064 0.001057039 -0.002484328 21 6 0.000041464 -0.000395166 0.000120163 22 6 0.000260073 0.000572054 0.000982511 23 1 -0.000112542 -0.000048275 0.000082488 24 1 0.000009858 -0.000008951 -0.000001527 25 8 0.015327606 0.008219326 0.000328945 26 6 -0.011246572 -0.007986385 0.001810551 27 1 -0.001133745 -0.000824493 0.000014231 28 1 -0.000142413 -0.000531806 0.000085056 29 1 -0.000152562 -0.000038041 0.000363756 30 1 0.000090220 0.000025288 0.000018416 31 1 -0.000084394 0.000188446 0.000020209 32 1 -0.000079085 0.000024042 0.000062211 33 8 0.000276764 0.000618223 -0.000056788 34 1 -0.000286375 -0.000185927 0.000200318 35 1 0.000573512 0.000591428 -0.002128199 36 8 0.000540602 -0.000278037 -0.000802182 37 1 -0.000409419 0.000058764 -0.000302022 ------------------------------------------------------------------- Cartesian Forces: Max 0.015327606 RMS 0.002329344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015792034 RMS 0.001470462 Search for a saddle point. Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 -0.00326 0.00150 0.00204 0.00285 Eigenvalues --- 0.00314 0.00536 0.00806 0.00914 0.01243 Eigenvalues --- 0.01407 0.01617 0.01688 0.01719 0.01785 Eigenvalues --- 0.01849 0.01887 0.02002 0.02057 0.02142 Eigenvalues --- 0.02184 0.02326 0.02426 0.02533 0.02601 Eigenvalues --- 0.02678 0.02711 0.02753 0.02904 0.04241 Eigenvalues --- 0.04654 0.05096 0.05573 0.06141 0.07092 Eigenvalues --- 0.07384 0.08395 0.08418 0.08494 0.09003 Eigenvalues --- 0.10701 0.10713 0.10900 0.11020 0.11267 Eigenvalues --- 0.11802 0.11895 0.12513 0.12596 0.13772 Eigenvalues --- 0.14334 0.15136 0.15670 0.15827 0.16730 Eigenvalues --- 0.17067 0.17298 0.17411 0.17886 0.18261 Eigenvalues --- 0.19103 0.19330 0.19534 0.19735 0.20275 Eigenvalues --- 0.20996 0.21174 0.24243 0.24749 0.24947 Eigenvalues --- 0.26728 0.27954 0.29360 0.29864 0.31231 Eigenvalues --- 0.31513 0.32729 0.32993 0.33426 0.33473 Eigenvalues --- 0.33848 0.34643 0.34956 0.35076 0.35565 Eigenvalues --- 0.35800 0.36004 0.36036 0.36377 0.36429 Eigenvalues --- 0.37296 0.38030 0.39537 0.41141 0.41549 Eigenvalues --- 0.42589 0.43540 0.43586 0.44615 0.46015 Eigenvalues --- 0.48949 0.50566 0.51183 0.51774 0.52570 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69838 -0.66210 0.12219 -0.09283 0.08456 A11 D7 D19 D1 D20 1 0.06065 -0.05666 0.05545 -0.05288 0.05221 RFO step: Lambda0=8.674864111D-08 Lambda=-4.74502121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11400827 RMS(Int)= 0.02965385 Iteration 2 RMS(Cart)= 0.02704829 RMS(Int)= 0.00449528 Iteration 3 RMS(Cart)= 0.00510390 RMS(Int)= 0.00053334 Iteration 4 RMS(Cart)= 0.00008869 RMS(Int)= 0.00052655 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85880 -0.00097 0.00000 -0.00234 -0.00234 2.85646 R2 2.86503 0.00023 0.00000 0.00173 0.00173 2.86676 R3 2.06957 -0.00004 0.00000 0.00068 0.00068 2.07024 R4 2.76195 -0.00041 0.00000 -0.00424 -0.00424 2.75771 R5 2.75722 -0.00104 0.00000 -0.01231 -0.01231 2.74490 R6 2.06587 0.00021 0.00000 -0.00019 -0.00019 2.06568 R7 2.47039 -0.00135 0.00000 -0.00834 -0.00835 2.46204 R8 2.67793 0.00009 0.00000 0.00210 0.00210 2.68003 R9 2.67967 0.00010 0.00000 0.00234 0.00234 2.68201 R10 2.60287 -0.00017 0.00000 -0.00191 -0.00191 2.60096 R11 2.04488 -0.00010 0.00000 -0.00041 -0.00041 2.04447 R12 2.64673 -0.00056 0.00000 0.00140 0.00141 2.64813 R13 2.04190 0.00021 0.00000 0.00044 0.00044 2.04234 R14 2.64764 0.00004 0.00000 0.00348 0.00348 2.65113 R15 2.70952 -0.00383 0.00000 -0.02499 -0.02499 2.68453 R16 2.60029 -0.00020 0.00000 -0.00266 -0.00267 2.59763 R17 2.04223 -0.00009 0.00000 -0.00026 -0.00026 2.04197 R18 2.04849 -0.00001 0.00000 0.00002 0.00002 2.04851 R19 2.34199 0.00247 0.00000 0.01477 0.01477 2.35676 R20 2.35692 -0.00427 0.00000 -0.01704 -0.01704 2.33988 R21 2.63547 0.00005 0.00000 -0.00072 -0.00072 2.63474 R22 2.64213 -0.00057 0.00000 -0.00333 -0.00333 2.63880 R23 2.63130 0.00015 0.00000 0.00067 0.00067 2.63197 R24 2.04802 -0.00015 0.00000 -0.00036 -0.00036 2.04766 R25 2.63890 -0.00040 0.00000 0.00070 0.00070 2.63960 R26 2.04271 -0.00008 0.00000 0.00002 0.00002 2.04273 R27 2.63764 -0.00023 0.00000 0.00196 0.00197 2.63961 R28 2.59505 -0.00364 0.00000 -0.02319 -0.02319 2.57186 R29 2.62259 -0.00020 0.00000 -0.00081 -0.00081 2.62178 R30 2.04718 -0.00001 0.00000 0.00022 0.00022 2.04739 R31 2.05058 -0.00013 0.00000 -0.00113 -0.00113 2.04945 R32 2.64850 0.01579 0.00000 0.10376 0.10376 2.75226 R33 2.05510 0.00066 0.00000 -0.00029 -0.00029 2.05481 R34 2.06681 0.00044 0.00000 -0.00264 -0.00264 2.06417 R35 2.06652 0.00039 0.00000 -0.00302 -0.00302 2.06350 R36 1.82651 -0.00021 0.00000 -0.00017 -0.00017 1.82634 R37 2.56589 -0.00073 0.00000 -0.01173 -0.01173 2.55416 R38 1.82348 0.00031 0.00000 0.00120 0.00120 1.82468 A1 1.98936 -0.00143 0.00000 -0.01127 -0.01130 1.97806 A2 1.91554 0.00003 0.00000 -0.00575 -0.00579 1.90975 A3 1.88724 0.00082 0.00000 0.01095 0.01097 1.89821 A4 1.87244 0.00027 0.00000 0.00093 0.00086 1.87330 A5 1.91783 0.00059 0.00000 0.00406 0.00410 1.92193 A6 1.87861 -0.00025 0.00000 0.00151 0.00152 1.88013 A7 2.05347 0.00230 0.00000 0.02122 0.02051 2.07398 A8 1.93917 -0.00003 0.00000 0.00244 0.00463 1.94380 A9 1.94209 -0.00471 0.00000 -0.13221 -0.13149 1.81060 A10 1.93614 -0.00127 0.00000 -0.00005 -0.00213 1.93401 A11 1.81952 0.00166 0.00000 0.03969 0.03837 1.85789 A12 1.74488 0.00191 0.00000 0.07470 0.07387 1.81875 A13 2.15437 0.00001 0.00000 0.00065 0.00066 2.15503 A14 2.09218 -0.00012 0.00000 -0.00050 -0.00051 2.09167 A15 2.03410 0.00011 0.00000 0.00002 0.00002 2.03412 A16 2.12775 -0.00011 0.00000 -0.00097 -0.00097 2.12677 A17 2.09070 0.00000 0.00000 -0.00133 -0.00133 2.08937 A18 2.06474 0.00011 0.00000 0.00229 0.00228 2.06702 A19 2.08958 -0.00007 0.00000 0.00224 0.00224 2.09182 A20 2.10652 0.00013 0.00000 0.00065 0.00065 2.10717 A21 2.08708 -0.00006 0.00000 -0.00290 -0.00291 2.08417 A22 2.09705 0.00039 0.00000 -0.00238 -0.00237 2.09467 A23 2.09698 -0.00157 0.00000 -0.00596 -0.00596 2.09102 A24 2.08914 0.00118 0.00000 0.00834 0.00834 2.09747 A25 2.08441 -0.00022 0.00000 0.00117 0.00117 2.08558 A26 2.08785 0.00011 0.00000 -0.00061 -0.00061 2.08724 A27 2.11090 0.00011 0.00000 -0.00055 -0.00055 2.11035 A28 2.13348 -0.00009 0.00000 -0.00008 -0.00008 2.13340 A29 2.07217 0.00002 0.00000 -0.00100 -0.00100 2.07117 A30 2.07753 0.00007 0.00000 0.00107 0.00107 2.07860 A31 2.08147 -0.00147 0.00000 -0.00666 -0.00667 2.07481 A32 2.07756 -0.00086 0.00000 -0.00070 -0.00071 2.07685 A33 2.12415 0.00233 0.00000 0.00738 0.00738 2.13153 A34 2.12196 0.00083 0.00000 0.00586 0.00585 2.12781 A35 2.10726 -0.00097 0.00000 -0.00596 -0.00597 2.10129 A36 2.05329 0.00015 0.00000 0.00044 0.00042 2.05370 A37 2.12498 -0.00008 0.00000 -0.00034 -0.00034 2.12464 A38 2.09140 0.00005 0.00000 0.00082 0.00082 2.09222 A39 2.06677 0.00003 0.00000 -0.00048 -0.00047 2.06629 A40 2.08710 -0.00017 0.00000 0.00164 0.00164 2.08874 A41 2.08330 0.00002 0.00000 -0.00076 -0.00075 2.08255 A42 2.11277 0.00015 0.00000 -0.00088 -0.00088 2.11189 A43 2.08622 0.00010 0.00000 -0.00386 -0.00387 2.08235 A44 2.17094 -0.00010 0.00000 0.00252 0.00252 2.17346 A45 2.02598 0.00000 0.00000 0.00137 0.00137 2.02735 A46 2.09331 0.00014 0.00000 0.00222 0.00222 2.09553 A47 2.07864 -0.00006 0.00000 -0.00154 -0.00154 2.07710 A48 2.11123 -0.00007 0.00000 -0.00067 -0.00067 2.11056 A49 2.12131 -0.00013 0.00000 0.00006 0.00005 2.12137 A50 2.08467 0.00007 0.00000 0.00021 0.00021 2.08488 A51 2.07718 0.00006 0.00000 -0.00028 -0.00028 2.07690 A52 2.05808 0.00327 0.00000 0.01267 0.01267 2.07074 A53 1.84711 0.00186 0.00000 -0.00033 -0.00037 1.84674 A54 1.94913 0.00011 0.00000 -0.01554 -0.01565 1.93348 A55 1.95015 -0.00027 0.00000 -0.02002 -0.02014 1.93002 A56 1.90470 -0.00075 0.00000 0.01019 0.01015 1.91485 A57 1.90427 -0.00055 0.00000 0.01407 0.01404 1.91830 A58 1.90690 -0.00039 0.00000 0.01256 0.01238 1.91928 A59 1.88142 0.00001 0.00000 -0.00101 -0.00101 1.88040 A60 1.83222 0.00004 0.00000 0.00482 0.00482 1.83704 A61 3.10047 0.00161 0.00000 0.02298 0.02204 3.12251 A62 3.17692 -0.00154 0.00000 -0.06684 -0.06676 3.11016 D1 -3.08654 0.00040 0.00000 0.00102 0.00064 -3.08590 D2 0.93833 0.00014 0.00000 -0.02107 -0.02059 0.91774 D3 -0.98953 0.00047 0.00000 -0.03909 -0.03929 -1.02882 D4 -0.98610 -0.00020 0.00000 -0.00957 -0.00989 -0.99599 D5 3.03877 -0.00045 0.00000 -0.03166 -0.03112 3.00764 D6 1.11091 -0.00013 0.00000 -0.04968 -0.04982 1.06108 D7 1.05855 -0.00001 0.00000 -0.00468 -0.00502 1.05352 D8 -1.19977 -0.00026 0.00000 -0.02677 -0.02626 -1.22603 D9 -3.12763 0.00006 0.00000 -0.04479 -0.04496 3.11060 D10 -0.97682 -0.00062 0.00000 0.00986 0.00986 -0.96695 D11 2.20534 -0.00089 0.00000 -0.00042 -0.00042 2.20492 D12 -3.10125 0.00006 0.00000 0.02370 0.02370 -3.07755 D13 0.08090 -0.00021 0.00000 0.01341 0.01342 0.09432 D14 1.14443 -0.00011 0.00000 0.01923 0.01922 1.16365 D15 -1.95660 -0.00038 0.00000 0.00894 0.00894 -1.94767 D16 -3.11122 -0.00059 0.00000 -0.00970 -0.00969 -3.12091 D17 0.99073 0.00026 0.00000 -0.00563 -0.00565 0.98508 D18 -1.04290 -0.00024 0.00000 -0.00977 -0.00975 -1.05265 D19 0.54895 -0.00142 0.00000 -0.06118 -0.06180 0.48715 D20 -2.67175 -0.00153 0.00000 -0.05854 -0.05916 -2.73091 D21 2.80868 -0.00059 0.00000 -0.03798 -0.03760 2.77108 D22 -0.41202 -0.00070 0.00000 -0.03534 -0.03496 -0.44698 D23 -1.61106 0.00189 0.00000 0.06577 0.06601 -1.54505 D24 1.45142 0.00178 0.00000 0.06841 0.06865 1.52008 D25 1.65093 -0.00087 0.00000 -0.40650 -0.40981 1.24112 D26 -2.39713 0.00002 0.00000 -0.44977 -0.45116 -2.84829 D27 -0.40325 0.00014 0.00000 -0.40224 -0.39754 -0.80079 D28 3.06119 -0.00007 0.00000 0.00375 0.00375 3.06495 D29 -0.08299 -0.00008 0.00000 -0.00119 -0.00118 -0.08417 D30 -0.00372 0.00004 0.00000 0.00122 0.00122 -0.00251 D31 3.13528 0.00003 0.00000 -0.00372 -0.00372 3.13156 D32 -3.06374 0.00004 0.00000 -0.00544 -0.00544 -3.06918 D33 0.08119 0.00009 0.00000 -0.00290 -0.00290 0.07829 D34 0.00406 -0.00007 0.00000 -0.00295 -0.00295 0.00112 D35 -3.13419 -0.00002 0.00000 -0.00041 -0.00041 -3.13460 D36 0.00111 0.00000 0.00000 0.00108 0.00108 0.00218 D37 3.13886 -0.00001 0.00000 -0.00267 -0.00267 3.13618 D38 -3.13793 0.00001 0.00000 0.00595 0.00595 -3.13198 D39 -0.00018 0.00001 0.00000 0.00220 0.00220 0.00202 D40 0.00139 -0.00003 0.00000 -0.00178 -0.00178 -0.00039 D41 3.13505 -0.00000 0.00000 -0.00095 -0.00095 3.13410 D42 -3.13640 -0.00002 0.00000 0.00191 0.00191 -3.13449 D43 -0.00274 0.00001 0.00000 0.00275 0.00274 0.00000 D44 -0.00107 0.00001 0.00000 0.00011 0.00011 -0.00096 D45 3.13253 0.00001 0.00000 0.00176 0.00176 3.13430 D46 -3.13477 -0.00001 0.00000 -0.00066 -0.00066 -3.13543 D47 -0.00117 -0.00000 0.00000 0.00100 0.00099 -0.00017 D48 -0.00129 -0.00012 0.00000 -0.00111 -0.00111 -0.00239 D49 3.13669 0.00015 0.00000 0.00406 0.00406 3.14075 D50 3.13242 -0.00010 0.00000 -0.00032 -0.00032 3.13209 D51 -0.01279 0.00018 0.00000 0.00484 0.00484 -0.00795 D52 -0.00176 0.00004 0.00000 0.00232 0.00232 0.00056 D53 3.13648 -0.00001 0.00000 -0.00023 -0.00023 3.13625 D54 -3.13525 0.00003 0.00000 0.00065 0.00065 -3.13461 D55 0.00299 -0.00002 0.00000 -0.00190 -0.00190 0.00109 D56 -3.11867 0.00001 0.00000 0.00009 0.00006 -3.11861 D57 0.01361 -0.00004 0.00000 0.00082 0.00079 0.01440 D58 -0.01644 0.00024 0.00000 0.00992 0.00993 -0.00651 D59 3.11585 0.00019 0.00000 0.01065 0.01066 3.12651 D60 3.12178 0.00006 0.00000 0.00035 0.00032 3.12210 D61 -0.02675 0.00009 0.00000 -0.00119 -0.00122 -0.02797 D62 0.01919 -0.00022 0.00000 -0.00967 -0.00967 0.00953 D63 -3.12933 -0.00018 0.00000 -0.01121 -0.01120 -3.14054 D64 0.00317 -0.00011 0.00000 -0.00427 -0.00428 -0.00111 D65 3.14131 -0.00008 0.00000 -0.00262 -0.00262 3.13869 D66 -3.12925 -0.00007 0.00000 -0.00499 -0.00500 -3.13425 D67 0.00889 -0.00003 0.00000 -0.00334 -0.00334 0.00555 D68 0.00792 -0.00005 0.00000 -0.00199 -0.00198 0.00593 D69 3.13832 0.00003 0.00000 0.00101 0.00101 3.13933 D70 -3.13017 -0.00009 0.00000 -0.00367 -0.00367 -3.13384 D71 0.00024 -0.00001 0.00000 -0.00068 -0.00068 -0.00044 D72 -0.00522 0.00007 0.00000 0.00222 0.00222 -0.00300 D73 3.13395 0.00008 0.00000 0.00551 0.00550 3.13945 D74 -3.13654 -0.00000 0.00000 -0.00055 -0.00054 -3.13708 D75 0.00264 0.00001 0.00000 0.00274 0.00274 0.00538 D76 0.07439 -0.00037 0.00000 0.00358 0.00358 0.07796 D77 -3.07805 -0.00029 0.00000 0.00645 0.00645 -3.07159 D78 -0.00867 0.00007 0.00000 0.00378 0.00377 -0.00490 D79 3.13983 0.00003 0.00000 0.00531 0.00529 -3.13806 D80 3.13539 0.00006 0.00000 0.00042 0.00042 3.13582 D81 0.00070 0.00002 0.00000 0.00196 0.00195 0.00266 D82 3.08039 0.00021 0.00000 0.01465 0.01465 3.09505 D83 -1.13215 0.00051 0.00000 0.01832 0.01821 -1.11394 D84 1.00972 -0.00012 0.00000 0.00873 0.00884 1.01856 Item Value Threshold Converged? Maximum Force 0.015792 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 1.297830 0.001800 NO RMS Displacement 0.131367 0.001200 NO Predicted change in Energy=-3.634459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020653 0.117397 0.069137 2 6 0 0.060964 -0.016502 1.574229 3 6 0 1.350793 -0.027902 2.242126 4 6 0 2.503724 0.618292 1.727828 5 6 0 3.686372 0.661790 2.430570 6 6 0 3.772145 0.053452 3.690053 7 6 0 2.654157 -0.597718 4.232503 8 6 0 1.479092 -0.631852 3.520046 9 1 0 0.620730 -1.141078 3.943145 10 1 0 2.729933 -1.070354 5.201261 11 7 0 4.995900 0.091038 4.410532 12 8 0 5.977355 0.667646 3.900988 13 8 0 5.054623 -0.450550 5.522467 14 1 0 4.555515 1.155034 2.019061 15 1 0 2.465779 1.087633 0.753783 16 1 0 -0.561240 -0.847304 1.917037 17 6 0 -1.387592 0.192441 -0.489947 18 6 0 -2.339020 -0.791836 -0.225552 19 6 0 -3.622676 -0.732991 -0.762769 20 6 0 -3.978444 0.335970 -1.588507 21 6 0 -3.035113 1.327468 -1.868088 22 6 0 -1.760858 1.247383 -1.325220 23 1 0 -1.043132 2.028448 -1.551049 24 1 0 -3.315654 2.153357 -2.510764 25 8 0 -5.200768 0.490629 -2.166644 26 6 0 -6.252488 -0.463054 -1.841728 27 1 0 -7.137735 -0.119787 -2.371681 28 1 0 -5.984977 -1.465885 -2.182183 29 1 0 -6.443117 -0.472768 -0.766585 30 1 0 -4.328726 -1.518953 -0.534189 31 1 0 -2.083193 -1.633869 0.406639 32 1 0 0.539476 1.035081 -0.228948 33 8 0 0.735855 -1.009169 -0.521573 34 1 0 0.717237 -0.899065 -1.481555 35 1 0 -0.563651 1.046123 1.996270 36 8 0 -1.172434 2.173107 2.427692 37 1 0 -2.106331 2.055797 2.212241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511574 0.000000 3 C 2.551914 1.452541 0.000000 4 C 3.027836 2.528564 1.418210 0.000000 5 C 4.394341 3.786422 2.442564 1.376371 0.000000 6 C 5.214289 4.272525 2.822420 2.403802 1.401331 7 C 4.977987 3.758841 2.446436 2.788316 2.428743 8 C 3.820627 2.485145 1.419259 2.413457 2.780747 9 H 4.117256 2.681376 2.160005 3.398335 3.864761 10 H 5.923652 4.624863 3.427129 3.868777 3.404677 11 N 6.603142 5.692958 4.242987 3.699438 2.441489 12 O 7.104095 6.394181 4.963939 4.097704 2.722272 13 O 7.443267 6.380722 4.965645 4.695614 3.559387 14 H 5.044191 4.665979 3.423352 2.140737 1.080758 15 H 2.718224 2.770448 2.168589 1.081889 2.117263 16 H 2.164251 1.093108 2.105462 3.402613 4.536881 17 C 1.517023 2.530374 3.874471 4.499134 5.873229 18 C 2.545899 3.098431 4.504192 5.408911 6.743394 19 C 3.832633 4.420873 5.853370 6.749949 8.097223 20 C 4.334551 5.142368 6.573196 7.286719 8.660747 21 C 3.815077 4.820943 6.161741 6.641705 8.006245 22 C 2.528810 3.650102 4.902517 5.282378 6.642379 23 H 2.721902 3.894638 4.934331 5.031874 6.331608 24 H 4.683157 5.726867 7.008821 7.361198 8.698847 25 O 5.692210 6.475888 7.913853 8.633794 10.007244 26 C 6.583360 7.192207 8.641591 9.517472 10.876523 27 H 7.566793 8.209880 9.661819 10.502783 11.867341 28 H 6.606271 7.263934 8.686531 9.575490 10.924261 29 H 6.544238 6.927529 8.366318 9.351923 10.682490 30 H 4.686015 5.096289 6.495236 7.507790 8.819707 31 H 2.758080 2.928574 4.211935 5.278027 6.531020 32 H 1.095525 2.141553 2.809692 2.803739 4.137069 33 O 1.459316 2.415212 2.996508 3.291473 4.495865 34 H 1.980674 3.247680 3.876354 3.974173 5.153325 35 H 2.217608 1.302856 2.208861 3.108679 4.289409 36 O 3.348459 2.654064 3.353438 4.052332 5.088427 37 H 3.588084 3.065722 4.036632 4.853213 5.962075 6 7 8 9 10 6 C 0.000000 7 C 1.402915 0.000000 8 C 2.399299 1.374605 0.000000 9 H 3.379700 2.124569 1.084025 0.000000 10 H 2.152416 1.080564 2.140881 2.456947 0.000000 11 N 1.420591 2.447415 3.699118 4.569319 2.666213 12 O 2.298844 3.571372 4.697678 5.653909 3.906035 13 O 2.292708 2.729085 4.102070 4.757151 2.427244 14 H 2.149271 3.403914 3.861385 4.945378 4.290863 15 H 3.376063 3.870062 3.403291 4.306204 4.950428 16 H 4.767931 3.970196 2.603653 2.363995 4.654857 17 C 6.641882 6.265909 4.997737 5.046181 7.137122 18 C 7.307038 6.696547 5.350988 5.124463 7.431160 19 C 8.667727 8.023072 6.661890 6.349698 8.720041 20 C 9.381611 8.873968 7.537817 7.343926 9.647850 21 C 8.880022 8.561036 7.297188 7.295844 9.431913 22 C 7.562576 7.333828 6.124165 6.255588 8.254336 23 H 7.386247 7.349569 6.257380 6.557477 8.332603 24 H 9.648659 9.416937 8.192536 8.246295 10.315850 25 O 10.724047 10.189868 8.844146 8.595454 10.937033 26 C 11.461267 10.781592 9.410337 9.009196 11.430502 27 H 12.481991 11.820525 10.451046 10.055538 12.474930 28 H 11.488819 10.795209 9.429918 9.014461 11.428969 29 H 11.157513 10.381083 9.008990 8.516228 10.959796 30 H 9.270425 8.504744 7.138243 6.684791 9.106112 31 H 6.921909 6.176837 4.836032 4.478941 6.817046 32 H 5.174196 5.200235 4.209096 4.706233 6.222389 33 O 5.299623 5.142996 4.126675 4.468149 6.060603 34 H 6.081553 6.040938 5.066344 5.430954 6.981426 35 H 4.759561 4.249380 3.051276 3.158628 5.059558 36 O 5.525880 5.057431 4.011436 4.061510 5.782836 37 H 6.383556 5.812473 4.667876 4.544547 6.488182 11 12 13 14 15 11 N 0.000000 12 O 1.247143 0.000000 13 O 1.238211 2.175084 0.000000 14 H 2.654272 2.408491 3.885983 0.000000 15 H 4.557030 4.734179 5.639899 2.443862 0.000000 16 H 6.162776 6.998883 6.685391 5.495539 3.776240 17 C 8.048226 8.587699 8.835422 6.522440 4.146891 18 C 8.722029 9.397899 9.371347 7.507543 5.251438 19 C 10.085729 10.764433 10.718185 8.842286 6.533291 20 C 10.797560 11.373763 11.523057 9.301282 6.897777 21 C 10.268738 10.721109 11.100697 8.529788 6.098487 22 C 8.938107 9.355709 9.809412 7.147678 4.712986 23 H 8.704246 8.992426 9.662436 6.697266 4.302307 24 H 11.010878 11.387622 11.890108 9.136261 6.724434 25 O 12.140467 12.719981 12.852287 10.637039 8.225646 26 C 12.881149 13.558257 13.493787 11.590376 9.227648 27 H 13.902084 14.559259 14.528612 12.555312 10.171228 28 H 12.902230 13.588757 13.500566 11.645670 9.303528 29 H 12.568673 13.317467 13.105369 11.462088 9.171413 30 H 10.676656 11.430981 11.219260 9.622839 7.390431 31 H 8.313844 9.081843 8.861171 7.379046 5.312271 32 H 6.501976 6.838268 7.461395 4.603965 2.163138 33 O 6.609394 7.060034 7.449445 5.072317 3.002624 34 H 7.348738 7.687341 8.250479 5.586234 3.464262 35 H 6.135915 6.823192 6.799933 5.120375 3.274591 36 O 6.805513 7.453623 7.432190 5.832053 4.149315 37 H 7.689892 8.374056 8.277598 6.725242 4.895777 16 17 18 19 20 16 H 0.000000 17 C 2.749091 0.000000 18 C 2.784648 1.394246 0.000000 19 C 4.070236 2.434432 1.392781 0.000000 20 C 5.036492 2.817791 2.411909 1.396814 0.000000 21 C 5.017654 2.429379 2.770184 2.410903 1.396820 22 C 4.042156 1.396392 2.387877 2.775716 2.411987 23 H 4.530981 2.148374 3.374947 3.860179 3.388501 24 H 6.016327 3.412670 3.853592 3.388326 2.143069 25 O 6.323901 4.176187 3.688110 2.441000 1.360970 26 C 6.831271 5.091581 4.246805 2.855333 2.423600 27 H 7.884965 6.058264 5.299546 3.914110 3.286670 28 H 6.826651 5.172007 4.192344 2.851724 2.761396 29 H 6.476001 5.106601 4.151883 2.832422 2.721071 30 H 4.544620 3.403101 2.140768 1.080967 2.162180 31 H 2.283927 2.150148 1.083573 2.132863 3.384205 32 H 3.059444 2.119376 3.409308 4.553522 4.769566 33 O 2.766852 2.440060 3.096727 4.373928 5.017206 34 H 3.631475 2.570014 3.306017 4.402167 4.856559 35 H 1.895085 2.754801 3.386225 4.487224 5.001575 36 O 3.123653 3.532980 4.146264 4.962674 5.232458 37 H 3.301886 3.360134 3.755794 4.350555 4.572559 21 22 23 24 25 21 C 0.000000 22 C 1.387387 0.000000 23 H 2.135386 1.084524 0.000000 24 H 1.083434 2.154923 2.470023 0.000000 25 O 2.340833 3.621277 4.475464 2.537073 0.000000 26 C 3.682141 4.833954 5.781822 3.989763 1.456433 27 H 4.379459 5.645798 6.514026 4.449138 2.041198 28 H 4.074699 5.093072 6.085271 4.509120 2.107883 29 H 4.008572 5.019416 6.002608 4.440689 2.105167 30 H 3.399240 3.856461 4.940970 4.291739 2.731993 31 H 3.853576 3.377106 4.280985 4.936930 4.566678 32 H 3.943343 2.557034 2.288969 4.617278 6.082886 33 O 4.636073 3.459979 3.667660 5.511187 6.340279 34 H 4.380295 3.282169 3.416732 5.161469 6.117464 35 H 4.595709 3.536398 3.711918 5.395632 6.256299 36 O 4.757983 3.909930 3.983468 5.383505 6.337675 37 H 4.247609 3.645067 3.910689 4.876347 5.585689 26 27 28 29 30 26 C 0.000000 27 H 1.087357 0.000000 28 H 1.092310 1.782342 0.000000 29 H 1.091955 1.784214 1.788879 0.000000 30 H 2.554495 3.636561 2.337064 2.370477 0.000000 31 H 4.879445 5.963213 4.685524 4.661926 2.437372 32 H 7.139765 8.053856 7.255236 7.163747 5.505965 33 O 7.132881 8.136788 6.937996 7.203152 5.090188 34 H 6.992631 7.943562 6.762531 7.208577 5.171412 35 H 7.026429 7.978529 7.291120 6.671471 5.211394 36 O 7.140325 7.992256 7.593008 6.707023 5.689132 37 H 6.322175 7.145665 6.837916 5.837360 5.026008 31 32 33 34 35 31 H 0.000000 32 H 3.795478 0.000000 33 O 3.032961 2.074404 0.000000 34 H 3.456533 2.311178 0.966456 0.000000 35 H 3.466740 2.483668 3.500353 4.185654 0.000000 36 O 4.405360 3.359088 4.739895 5.318957 1.351604 37 H 4.107842 3.741866 4.994575 5.508890 1.856326 36 37 36 O 0.000000 37 H 0.965579 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.667336 0.824868 -0.313855 2 6 0 0.189747 -0.394185 -0.060532 3 6 0 1.635021 -0.255332 -0.102710 4 6 0 2.313948 0.952606 0.199388 5 6 0 3.687985 1.024175 0.235401 6 6 0 4.453280 -0.118406 -0.033971 7 6 0 3.819043 -1.332008 -0.339072 8 6 0 2.445967 -1.389041 -0.369853 9 1 0 1.962717 -2.328887 -0.611241 10 1 0 4.415939 -2.207144 -0.552310 11 7 0 5.871489 -0.041256 -0.005505 12 8 0 6.410015 1.052208 0.258487 13 8 0 6.532931 -1.060240 -0.244948 14 1 0 4.186740 1.955601 0.462837 15 1 0 1.745882 1.850752 0.402164 16 1 0 -0.136648 -1.243484 -0.666374 17 6 0 -2.152934 0.556531 -0.164342 18 6 0 -2.796528 -0.448765 -0.884821 19 6 0 -4.165681 -0.674248 -0.764752 20 6 0 -4.924367 0.120275 0.097930 21 6 0 -4.295915 1.135617 0.822661 22 6 0 -2.931358 1.345272 0.685277 23 1 0 -2.460608 2.136290 1.258756 24 1 0 -4.889402 1.750255 1.488861 25 8 0 -6.265366 -0.011611 0.289156 26 6 0 -6.960183 -1.108383 -0.370781 27 1 0 -7.994234 -1.045473 -0.040438 28 1 0 -6.913014 -0.999518 -1.456628 29 1 0 -6.532502 -2.068058 -0.073327 30 1 0 -4.625104 -1.462827 -1.344031 31 1 0 -2.229322 -1.072841 -1.565216 32 1 0 -0.403889 1.610644 0.402614 33 8 0 -0.380759 1.330081 -1.652599 34 1 0 -0.921709 2.118781 -1.791743 35 1 0 -0.112506 -0.736847 1.159574 36 8 0 -0.396957 -1.059294 2.440960 37 1 0 -1.295806 -1.411442 2.420792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0676580 0.0968391 0.0955539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.8182485792 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.69D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997448 0.071369 0.001502 0.001251 Ang= 8.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2298 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1657 985. Error on total polarization charges = 0.02407 SCF Done: E(RB3LYP) = -1012.42188928 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611917 -0.001296520 -0.000449220 2 6 -0.001492250 -0.000591289 -0.001081521 3 6 0.000679526 0.000969322 -0.000299562 4 6 -0.000104235 0.000137579 0.000105741 5 6 -0.000224362 -0.000010031 -0.000274612 6 6 -0.002746764 0.000402705 -0.002267137 7 6 0.000470187 0.000149251 0.000172593 8 6 -0.000234933 -0.000131859 -0.000349353 9 1 -0.000023329 0.000013643 0.000048847 10 1 -0.000031309 -0.000030214 0.000063863 11 7 0.002998213 0.002775724 -0.004427326 12 8 -0.001201533 -0.001162024 0.001908584 13 8 0.001295706 -0.002005271 0.005090443 14 1 -0.000154978 -0.000038894 0.000056893 15 1 -0.000063101 -0.000032217 -0.000021817 16 1 -0.000668936 0.001124590 0.000336865 17 6 0.000530868 -0.000180561 0.000103217 18 6 -0.000042738 -0.000333973 -0.000421700 19 6 0.000400153 0.000037685 0.000323232 20 6 0.001268443 -0.001559657 0.001159680 21 6 -0.000054986 0.000311403 -0.000150804 22 6 -0.000628676 0.000424501 -0.000295061 23 1 0.000168125 0.000130290 -0.000140449 24 1 0.000016495 -0.000009352 -0.000014335 25 8 -0.013733396 -0.007200667 0.001002609 26 6 0.010618197 0.007104019 -0.002096703 27 1 0.001152558 0.000757756 -0.000087403 28 1 0.000194960 0.000584354 0.000049339 29 1 0.000128462 0.000221078 -0.000292921 30 1 -0.000086378 0.000005158 0.000053685 31 1 -0.000028003 -0.000057509 0.000023327 32 1 -0.000067890 -0.000144605 -0.000074007 33 8 0.000464256 -0.000154186 -0.000621056 34 1 -0.000136774 -0.000369210 0.000075878 35 1 0.000411819 0.000768160 0.002446051 36 8 -0.000375287 -0.000601283 0.000755371 37 1 0.000689972 -0.000007895 -0.000411229 ------------------------------------------------------------------- Cartesian Forces: Max 0.013733396 RMS 0.002175033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014946321 RMS 0.001371249 Search for a saddle point. Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 -0.00245 0.00182 0.00204 0.00290 Eigenvalues --- 0.00306 0.00536 0.00806 0.00919 0.01243 Eigenvalues --- 0.01407 0.01618 0.01688 0.01719 0.01786 Eigenvalues --- 0.01854 0.01895 0.02002 0.02057 0.02143 Eigenvalues --- 0.02185 0.02331 0.02424 0.02533 0.02602 Eigenvalues --- 0.02678 0.02711 0.02753 0.02904 0.04353 Eigenvalues --- 0.04656 0.05157 0.05630 0.06148 0.07092 Eigenvalues --- 0.07386 0.08399 0.08417 0.08497 0.09031 Eigenvalues --- 0.10701 0.10714 0.11001 0.11025 0.11338 Eigenvalues --- 0.11804 0.11895 0.12513 0.12596 0.13778 Eigenvalues --- 0.14334 0.15173 0.15695 0.15826 0.16728 Eigenvalues --- 0.17065 0.17324 0.17416 0.17887 0.18263 Eigenvalues --- 0.19105 0.19330 0.19534 0.19736 0.20277 Eigenvalues --- 0.20997 0.21173 0.24260 0.24749 0.24963 Eigenvalues --- 0.27358 0.27954 0.29383 0.29973 0.31245 Eigenvalues --- 0.31512 0.32796 0.33021 0.33466 0.33492 Eigenvalues --- 0.33853 0.34645 0.35017 0.35081 0.35566 Eigenvalues --- 0.35801 0.36004 0.36037 0.36377 0.36445 Eigenvalues --- 0.37299 0.38060 0.39537 0.41142 0.41555 Eigenvalues --- 0.42604 0.43541 0.43588 0.44615 0.46015 Eigenvalues --- 0.48950 0.50566 0.51184 0.51782 0.52571 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69846 -0.66196 0.12242 -0.09262 0.08471 A11 D7 D19 D1 D20 1 0.05821 -0.05773 0.05655 -0.05399 0.05321 RFO step: Lambda0=1.106953755D-05 Lambda=-3.62940295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09147090 RMS(Int)= 0.02585324 Iteration 2 RMS(Cart)= 0.02447705 RMS(Int)= 0.00247033 Iteration 3 RMS(Cart)= 0.00271984 RMS(Int)= 0.00016263 Iteration 4 RMS(Cart)= 0.00001700 RMS(Int)= 0.00016231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85646 0.00168 0.00000 0.00571 0.00571 2.86217 R2 2.86676 0.00039 0.00000 0.00208 0.00208 2.86884 R3 2.07024 -0.00013 0.00000 -0.00042 -0.00042 2.06982 R4 2.75771 0.00078 0.00000 -0.00233 -0.00233 2.75538 R5 2.74490 0.00049 0.00000 0.00451 0.00451 2.74942 R6 2.06568 -0.00037 0.00000 -0.00161 -0.00161 2.06407 R7 2.46204 0.00069 0.00000 -0.00764 -0.00764 2.45440 R8 2.68003 -0.00003 0.00000 -0.00110 -0.00109 2.67893 R9 2.68201 -0.00015 0.00000 -0.00111 -0.00111 2.68090 R10 2.60096 0.00027 0.00000 0.00121 0.00121 2.60217 R11 2.04447 0.00001 0.00000 -0.00005 -0.00005 2.04443 R12 2.64813 0.00039 0.00000 -0.00154 -0.00154 2.64659 R13 2.04234 -0.00016 0.00000 -0.00020 -0.00020 2.04214 R14 2.65113 -0.00016 0.00000 -0.00279 -0.00279 2.64834 R15 2.68453 0.00396 0.00000 0.02094 0.02094 2.70547 R16 2.59763 0.00024 0.00000 0.00152 0.00152 2.59915 R17 2.04197 0.00007 0.00000 0.00007 0.00007 2.04205 R18 2.04851 0.00003 0.00000 -0.00003 -0.00003 2.04848 R19 2.35676 -0.00226 0.00000 -0.01267 -0.01267 2.34409 R20 2.33988 0.00551 0.00000 0.01863 0.01863 2.35851 R21 2.63474 0.00013 0.00000 -0.00048 -0.00048 2.63427 R22 2.63880 0.00101 0.00000 0.00408 0.00408 2.64288 R23 2.63197 -0.00009 0.00000 0.00091 0.00091 2.63288 R24 2.04766 0.00005 0.00000 -0.00009 -0.00009 2.04757 R25 2.63960 0.00030 0.00000 -0.00204 -0.00204 2.63755 R26 2.04273 0.00006 0.00000 0.00005 0.00005 2.04278 R27 2.63961 0.00022 0.00000 -0.00040 -0.00040 2.63921 R28 2.57186 0.00224 0.00000 0.02255 0.02255 2.59441 R29 2.62178 0.00020 0.00000 -0.00030 -0.00030 2.62149 R30 2.04739 -0.00000 0.00000 -0.00013 -0.00013 2.04727 R31 2.04945 0.00023 0.00000 0.00084 0.00084 2.05029 R32 2.75226 -0.01495 0.00000 -0.08672 -0.08672 2.66554 R33 2.05481 -0.00066 0.00000 0.00001 0.00001 2.05482 R34 2.06417 -0.00050 0.00000 0.00179 0.00179 2.06595 R35 2.06350 -0.00031 0.00000 0.00261 0.00261 2.06611 R36 1.82634 -0.00011 0.00000 -0.00040 -0.00040 1.82593 R37 2.55416 -0.00054 0.00000 0.01359 0.01359 2.56775 R38 1.82468 -0.00057 0.00000 -0.00163 -0.00163 1.82305 A1 1.97806 0.00092 0.00000 -0.00133 -0.00133 1.97673 A2 1.90975 -0.00031 0.00000 -0.00064 -0.00064 1.90911 A3 1.89821 -0.00001 0.00000 -0.00260 -0.00260 1.89561 A4 1.87330 -0.00020 0.00000 -0.00094 -0.00094 1.87236 A5 1.92193 -0.00056 0.00000 0.00382 0.00382 1.92575 A6 1.88013 0.00012 0.00000 0.00188 0.00188 1.88201 A7 2.07398 -0.00136 0.00000 -0.00965 -0.00898 2.06500 A8 1.94380 -0.00025 0.00000 -0.00189 -0.00175 1.94205 A9 1.81060 0.00366 0.00000 0.07186 0.07184 1.88244 A10 1.93401 0.00127 0.00000 0.01454 0.01386 1.94786 A11 1.85789 -0.00225 0.00000 -0.05749 -0.05745 1.80044 A12 1.81875 -0.00105 0.00000 -0.01914 -0.01961 1.79914 A13 2.15503 0.00040 0.00000 0.00069 0.00068 2.15571 A14 2.09167 -0.00035 0.00000 -0.00207 -0.00209 2.08958 A15 2.03412 -0.00006 0.00000 0.00074 0.00074 2.03486 A16 2.12677 0.00001 0.00000 -0.00026 -0.00026 2.12652 A17 2.08937 -0.00008 0.00000 -0.00045 -0.00045 2.08892 A18 2.06702 0.00007 0.00000 0.00073 0.00072 2.06774 A19 2.09182 0.00006 0.00000 -0.00171 -0.00171 2.09011 A20 2.10717 -0.00006 0.00000 0.00069 0.00069 2.10786 A21 2.08417 -0.00001 0.00000 0.00104 0.00104 2.08521 A22 2.09467 -0.00025 0.00000 0.00305 0.00305 2.09772 A23 2.09102 0.00126 0.00000 0.00172 0.00173 2.09274 A24 2.09747 -0.00100 0.00000 -0.00476 -0.00477 2.09271 A25 2.08558 0.00015 0.00000 -0.00176 -0.00176 2.08382 A26 2.08724 -0.00004 0.00000 0.00117 0.00117 2.08841 A27 2.11035 -0.00011 0.00000 0.00060 0.00060 2.11095 A28 2.13340 0.00009 0.00000 -0.00007 -0.00006 2.13334 A29 2.07117 -0.00002 0.00000 0.00050 0.00050 2.07167 A30 2.07860 -0.00007 0.00000 -0.00042 -0.00042 2.07817 A31 2.07481 0.00092 0.00000 0.00451 0.00451 2.07931 A32 2.07685 0.00084 0.00000 -0.00027 -0.00027 2.07658 A33 2.13153 -0.00176 0.00000 -0.00424 -0.00424 2.12729 A34 2.12781 -0.00024 0.00000 -0.00261 -0.00263 2.12518 A35 2.10129 0.00052 0.00000 0.00303 0.00302 2.10431 A36 2.05370 -0.00028 0.00000 -0.00018 -0.00019 2.05351 A37 2.12464 0.00007 0.00000 0.00028 0.00028 2.12492 A38 2.09222 0.00001 0.00000 -0.00114 -0.00114 2.09109 A39 2.06629 -0.00008 0.00000 0.00086 0.00086 2.06715 A40 2.08874 0.00026 0.00000 -0.00108 -0.00108 2.08766 A41 2.08255 -0.00010 0.00000 -0.00062 -0.00062 2.08193 A42 2.11189 -0.00016 0.00000 0.00170 0.00170 2.11360 A43 2.08235 -0.00008 0.00000 0.00269 0.00268 2.08503 A44 2.17346 0.00010 0.00000 -0.00120 -0.00121 2.17225 A45 2.02735 -0.00002 0.00000 -0.00143 -0.00144 2.02590 A46 2.09553 -0.00009 0.00000 -0.00108 -0.00108 2.09445 A47 2.07710 0.00005 0.00000 0.00079 0.00078 2.07789 A48 2.11056 0.00003 0.00000 0.00029 0.00029 2.11084 A49 2.12137 0.00011 0.00000 -0.00060 -0.00060 2.12077 A50 2.08488 -0.00003 0.00000 0.00046 0.00045 2.08534 A51 2.07690 -0.00008 0.00000 0.00018 0.00017 2.07707 A52 2.07074 -0.00329 0.00000 -0.01171 -0.01171 2.05903 A53 1.84674 -0.00183 0.00000 -0.00104 -0.00106 1.84568 A54 1.93348 -0.00015 0.00000 0.01198 0.01191 1.94539 A55 1.93002 0.00010 0.00000 0.01605 0.01598 1.94600 A56 1.91485 0.00076 0.00000 -0.00655 -0.00657 1.90828 A57 1.91830 0.00060 0.00000 -0.01176 -0.01177 1.90653 A58 1.91928 0.00047 0.00000 -0.00866 -0.00878 1.91050 A59 1.88040 0.00042 0.00000 0.00383 0.00383 1.88423 A60 1.83704 -0.00057 0.00000 0.00282 0.00282 1.83986 A61 3.12251 -0.00034 0.00000 -0.01277 -0.01290 3.10961 A62 3.11016 0.00109 0.00000 0.02966 0.02987 3.14002 D1 -3.08590 0.00022 0.00000 -0.00495 -0.00499 -3.09089 D2 0.91774 -0.00009 0.00000 -0.01536 -0.01515 0.90258 D3 -1.02882 -0.00067 0.00000 -0.02968 -0.02985 -1.05867 D4 -0.99599 0.00036 0.00000 -0.00745 -0.00749 -1.00348 D5 3.00764 0.00004 0.00000 -0.01786 -0.01766 2.98999 D6 1.06108 -0.00053 0.00000 -0.03219 -0.03235 1.02873 D7 1.05352 0.00032 0.00000 -0.00704 -0.00708 1.04644 D8 -1.22603 0.00001 0.00000 -0.01745 -0.01725 -1.24328 D9 3.11060 -0.00057 0.00000 -0.03178 -0.03194 3.07866 D10 -0.96695 -0.00034 0.00000 -0.09209 -0.09209 -1.05904 D11 2.20492 -0.00024 0.00000 -0.10148 -0.10148 2.10344 D12 -3.07755 -0.00039 0.00000 -0.08981 -0.08981 3.11582 D13 0.09432 -0.00029 0.00000 -0.09921 -0.09921 -0.00489 D14 1.16365 -0.00012 0.00000 -0.09357 -0.09358 1.07007 D15 -1.94767 -0.00002 0.00000 -0.10297 -0.10297 -2.05064 D16 -3.12091 0.00018 0.00000 -0.03302 -0.03302 3.12926 D17 0.98508 -0.00059 0.00000 -0.03212 -0.03211 0.95296 D18 -1.05265 -0.00012 0.00000 -0.03415 -0.03415 -1.08680 D19 0.48715 0.00100 0.00000 0.02727 0.02731 0.51446 D20 -2.73091 0.00089 0.00000 0.01709 0.01714 -2.71377 D21 2.77108 0.00065 0.00000 0.03035 0.03048 2.80156 D22 -0.44698 0.00054 0.00000 0.02017 0.02030 -0.42667 D23 -1.54505 -0.00119 0.00000 -0.01591 -0.01609 -1.56114 D24 1.52008 -0.00130 0.00000 -0.02609 -0.02627 1.49381 D25 1.24112 0.00021 0.00000 -0.38937 -0.38909 0.85203 D26 -2.84829 -0.00037 0.00000 -0.38651 -0.38791 3.04699 D27 -0.80079 -0.00066 0.00000 -0.41155 -0.41043 -1.21122 D28 3.06495 -0.00014 0.00000 -0.01223 -0.01224 3.05271 D29 -0.08417 -0.00010 0.00000 -0.00903 -0.00904 -0.09321 D30 -0.00251 -0.00002 0.00000 -0.00224 -0.00224 -0.00475 D31 3.13156 0.00002 0.00000 0.00096 0.00096 3.13252 D32 -3.06918 0.00012 0.00000 0.01077 0.01077 -3.05841 D33 0.07829 0.00005 0.00000 0.00829 0.00829 0.08657 D34 0.00112 0.00004 0.00000 0.00129 0.00129 0.00241 D35 -3.13460 -0.00003 0.00000 -0.00119 -0.00119 -3.13579 D36 0.00218 -0.00001 0.00000 0.00130 0.00130 0.00348 D37 3.13618 0.00004 0.00000 0.00401 0.00401 3.14019 D38 -3.13198 -0.00005 0.00000 -0.00185 -0.00186 -3.13383 D39 0.00202 -0.00000 0.00000 0.00086 0.00085 0.00288 D40 -0.00039 0.00003 0.00000 0.00068 0.00068 0.00028 D41 3.13410 0.00004 0.00000 0.00196 0.00196 3.13607 D42 -3.13449 -0.00002 0.00000 -0.00200 -0.00200 -3.13649 D43 0.00000 -0.00001 0.00000 -0.00071 -0.00071 -0.00071 D44 -0.00096 -0.00001 0.00000 -0.00160 -0.00160 -0.00256 D45 3.13430 0.00001 0.00000 -0.00002 -0.00002 3.13428 D46 -3.13543 -0.00004 0.00000 -0.00292 -0.00291 -3.13834 D47 -0.00017 -0.00001 0.00000 -0.00133 -0.00133 -0.00151 D48 -0.00239 0.00017 0.00000 0.00876 0.00876 0.00637 D49 3.14075 -0.00013 0.00000 0.00435 0.00435 -3.13808 D50 3.13209 0.00018 0.00000 0.01008 0.01008 -3.14102 D51 -0.00795 -0.00012 0.00000 0.00567 0.00567 -0.00228 D52 0.00056 -0.00002 0.00000 0.00058 0.00058 0.00114 D53 3.13625 0.00005 0.00000 0.00308 0.00307 3.13933 D54 -3.13461 -0.00005 0.00000 -0.00103 -0.00102 -3.13563 D55 0.00109 0.00003 0.00000 0.00147 0.00147 0.00255 D56 -3.11861 0.00006 0.00000 -0.00573 -0.00572 -3.12433 D57 0.01440 0.00006 0.00000 -0.00487 -0.00486 0.00954 D58 -0.00651 -0.00002 0.00000 0.00348 0.00347 -0.00304 D59 3.12651 -0.00003 0.00000 0.00434 0.00433 3.13084 D60 3.12210 -0.00005 0.00000 0.00600 0.00602 3.12811 D61 -0.02797 -0.00002 0.00000 0.01123 0.01124 -0.01672 D62 0.00953 0.00005 0.00000 -0.00296 -0.00296 0.00657 D63 -3.14054 0.00008 0.00000 0.00227 0.00227 -3.13827 D64 -0.00111 0.00001 0.00000 -0.00070 -0.00070 -0.00181 D65 3.13869 0.00002 0.00000 0.00226 0.00226 3.14095 D66 -3.13425 0.00002 0.00000 -0.00153 -0.00153 -3.13578 D67 0.00555 0.00002 0.00000 0.00143 0.00143 0.00698 D68 0.00593 -0.00003 0.00000 -0.00267 -0.00267 0.00326 D69 3.13933 -0.00004 0.00000 0.00657 0.00657 -3.13728 D70 -3.13384 -0.00004 0.00000 -0.00568 -0.00568 -3.13952 D71 -0.00044 -0.00005 0.00000 0.00356 0.00356 0.00313 D72 -0.00300 0.00006 0.00000 0.00318 0.00318 0.00018 D73 3.13945 -0.00002 0.00000 -0.00157 -0.00157 3.13788 D74 -3.13708 0.00007 0.00000 -0.00530 -0.00530 3.14081 D75 0.00538 -0.00001 0.00000 -0.01005 -0.01005 -0.00467 D76 0.07796 -0.00043 0.00000 -0.13495 -0.13494 -0.05698 D77 -3.07159 -0.00044 0.00000 -0.12596 -0.12597 3.08563 D78 -0.00490 -0.00007 0.00000 -0.00033 -0.00033 -0.00522 D79 -3.13806 -0.00010 0.00000 -0.00554 -0.00553 3.13960 D80 3.13582 0.00001 0.00000 0.00451 0.00451 3.14033 D81 0.00266 -0.00001 0.00000 -0.00070 -0.00069 0.00196 D82 3.09505 0.00003 0.00000 0.05656 0.05655 -3.13159 D83 -1.11394 -0.00022 0.00000 0.05449 0.05442 -1.05952 D84 1.01856 0.00033 0.00000 0.06267 0.06274 1.08131 Item Value Threshold Converged? Maximum Force 0.014946 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.532590 0.001800 NO RMS Displacement 0.100498 0.001200 NO Predicted change in Energy=-2.753119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006052 0.085982 0.081137 2 6 0 0.040921 0.003689 1.592765 3 6 0 1.342521 -0.022807 2.242346 4 6 0 2.498455 0.597074 1.704535 5 6 0 3.688412 0.639492 2.396172 6 6 0 3.775660 0.054652 3.665736 7 6 0 2.657034 -0.572087 4.231339 8 6 0 1.474496 -0.604174 3.529679 9 1 0 0.613132 -1.092183 3.971236 10 1 0 2.735875 -1.026499 5.208579 11 7 0 5.013114 0.090925 4.384814 12 8 0 5.994031 0.649940 3.871014 13 8 0 5.072497 -0.438946 5.513259 14 1 0 4.559477 1.115558 1.969067 15 1 0 2.456304 1.048964 0.722471 16 1 0 -0.611482 -0.788385 1.966949 17 6 0 -1.417390 0.177175 -0.470684 18 6 0 -2.357138 -0.829007 -0.252307 19 6 0 -3.646115 -0.754482 -0.775914 20 6 0 -4.017575 0.353559 -1.539021 21 6 0 -3.089131 1.370951 -1.770142 22 6 0 -1.809522 1.275196 -1.243034 23 1 0 -1.100624 2.073992 -1.434198 24 1 0 -3.383447 2.226336 -2.366276 25 8 0 -5.259190 0.531407 -2.097257 26 6 0 -6.206334 -0.503052 -1.947432 27 1 0 -7.099549 -0.162763 -2.465821 28 1 0 -5.856911 -1.434178 -2.401431 29 1 0 -6.445324 -0.678139 -0.894999 30 1 0 -4.342830 -1.557979 -0.582190 31 1 0 -2.087396 -1.700244 0.332686 32 1 0 0.531588 0.980542 -0.251112 33 8 0 0.679259 -1.077166 -0.469715 34 1 0 0.633971 -1.020991 -1.433259 35 1 0 -0.504501 1.082613 2.067474 36 8 0 -1.042094 2.214851 2.592221 37 1 0 -1.880988 2.337632 2.131938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514596 0.000000 3 C 2.549766 1.454929 0.000000 4 C 3.028068 2.530627 1.417631 0.000000 5 C 4.394863 3.788653 2.442438 1.377010 0.000000 6 C 5.210727 4.271777 2.819965 2.402453 1.400514 7 C 4.974863 3.760005 2.446579 2.788696 2.428889 8 C 3.815860 2.485210 1.418673 2.413015 2.780821 9 H 4.111488 2.680575 2.159776 3.397935 3.864824 10 H 5.920004 4.625816 3.427444 3.869197 3.404774 11 N 6.611633 5.703144 4.251631 3.709932 2.451624 12 O 7.119144 6.406837 4.974102 4.112842 2.736996 13 O 7.454875 6.393978 4.978430 4.712261 3.577003 14 H 5.046618 4.668533 3.423355 2.141638 1.080654 15 H 2.720632 2.772018 2.167769 1.081864 2.118261 16 H 2.165029 1.092257 2.116620 3.414685 4.551061 17 C 1.518123 2.532704 3.875258 4.499081 5.873824 18 C 2.544798 3.138210 4.534394 5.425839 6.761627 19 C 3.832881 4.447438 5.876370 6.762771 8.111755 20 C 4.334608 5.138277 6.570465 7.282761 8.657351 21 C 3.818868 4.793305 6.138579 6.625208 7.989260 22 C 2.533804 3.616991 4.875249 5.263713 6.623836 23 H 2.728829 3.840805 4.886972 4.998630 6.297967 24 H 4.688043 5.686868 6.973723 7.336401 8.672380 25 O 5.704320 6.479655 7.919716 8.639387 10.013100 26 C 6.550233 7.198471 8.646970 9.503710 10.866384 27 H 7.540993 8.214995 9.667211 10.492421 11.860130 28 H 6.535028 7.266739 8.682653 9.528751 10.882568 29 H 6.557510 6.980346 8.421574 9.400794 10.735946 30 H 4.685110 5.136781 6.531307 7.528383 8.843097 31 H 2.754247 3.003485 4.269066 5.309395 6.564472 32 H 1.095301 2.143567 2.807428 2.800030 4.134001 33 O 1.458082 2.414446 2.984437 3.292404 4.496135 34 H 1.982022 3.249384 3.874078 3.992517 5.172171 35 H 2.277556 1.298811 2.159635 3.063531 4.229056 36 O 3.451234 2.657268 3.288755 3.992577 4.989777 37 H 3.576464 3.071112 3.996857 4.731990 5.828525 6 7 8 9 10 6 C 0.000000 7 C 1.401440 0.000000 8 C 2.397482 1.375410 0.000000 9 H 3.377890 2.125015 1.084008 0.000000 10 H 2.151838 1.080604 2.141994 2.457920 0.000000 11 N 1.431672 2.452398 3.706243 4.575001 2.667030 12 O 2.306008 3.571936 4.702712 5.656775 3.900655 13 O 2.310577 2.737792 4.111873 4.763453 2.428549 14 H 2.149087 3.403720 3.861359 4.945345 4.290498 15 H 3.375227 3.870433 3.402533 4.305376 4.950845 16 H 4.779498 3.982141 2.612923 2.368362 4.665797 17 C 6.640236 6.266685 4.997641 5.046279 7.138099 18 C 7.330970 6.731346 5.388450 5.170114 7.469877 19 C 8.687099 8.052052 6.691890 6.386757 8.753168 20 C 9.376212 8.871544 7.534708 7.341427 9.645919 21 C 8.854759 8.532970 7.267455 7.262037 9.401117 22 C 7.535250 7.302831 6.090615 6.217905 8.220811 23 H 7.339291 7.295207 6.200314 6.494639 8.273950 24 H 9.610109 9.372679 8.147005 8.194466 10.266717 25 O 10.726971 10.194873 8.848417 8.599234 10.941818 26 C 11.465552 10.804688 9.434200 9.048913 11.464972 27 H 12.486530 11.841048 10.471634 10.088854 12.505120 28 H 11.481008 10.827008 9.466600 9.087866 11.485401 29 H 11.216318 10.447177 9.072309 8.583325 11.030386 30 H 9.303512 8.552201 7.187385 6.746274 9.160980 31 H 6.968810 6.243545 4.910113 4.571831 6.891459 32 H 5.169426 5.198129 4.206517 4.704366 6.220556 33 O 5.288730 5.125096 4.105031 4.441469 6.039475 34 H 6.084978 6.031747 5.050839 5.405003 6.966494 35 H 4.683046 4.173206 2.983241 3.098895 4.981459 36 O 5.387916 4.912970 3.893450 3.946888 5.623587 37 H 6.289848 5.785118 4.676235 4.622475 6.488337 11 12 13 14 15 11 N 0.000000 12 O 1.240437 0.000000 13 O 1.248070 2.175286 0.000000 14 H 2.662986 2.427375 3.903969 0.000000 15 H 4.568137 4.752689 5.657737 2.445766 0.000000 16 H 6.185091 7.023321 6.708654 5.510338 3.786276 17 C 8.058206 8.602499 8.849057 6.523486 4.145978 18 C 8.756129 9.430327 9.412405 7.520332 5.257965 19 C 10.115833 10.793458 10.754881 8.852328 6.537361 20 C 10.803432 11.383697 11.532221 9.298018 6.892680 21 C 10.255161 10.716637 11.087642 8.517517 6.088402 22 C 8.923202 9.350928 9.795303 7.134929 4.702303 23 H 8.670136 8.972587 9.627535 6.673645 4.284115 24 H 10.983599 11.372155 11.861442 9.116966 6.710385 25 O 12.154485 12.738496 12.868772 10.643422 8.230892 26 C 12.896750 13.565861 13.523241 11.569855 9.196653 27 H 13.918052 14.569069 14.556809 12.539347 10.146320 28 H 12.904903 13.569522 13.530882 11.580308 9.221405 29 H 12.639766 13.387166 13.182684 11.511987 9.210758 30 H 10.720248 11.469813 11.271873 9.638868 7.397737 31 H 8.369306 9.129764 8.927109 7.401851 5.324968 32 H 6.509017 6.851240 7.474140 4.601229 2.158026 33 O 6.611596 7.076130 7.450091 5.080530 3.016559 34 H 7.366358 7.723830 8.263982 5.616962 3.500398 35 H 6.066102 6.758023 6.729895 5.065041 3.252158 36 O 6.662582 7.320608 7.277590 5.742330 4.134494 37 H 7.592877 8.239454 8.215453 6.557406 4.739130 16 17 18 19 20 16 H 0.000000 17 C 2.742963 0.000000 18 C 2.823838 1.393993 0.000000 19 C 4.090653 2.434824 1.393262 0.000000 20 C 5.019694 2.816633 2.410632 1.395732 0.000000 21 C 4.976677 2.430722 2.771182 2.411676 1.396607 22 C 3.999707 1.398550 2.389371 2.776845 2.410918 23 H 4.472165 2.150957 3.376848 3.861752 3.388139 24 H 5.962313 3.414340 3.854516 3.388734 2.143306 25 O 6.313542 4.186962 3.698172 2.449790 1.372904 26 C 6.834190 5.057418 4.218531 2.826728 2.385633 27 H 7.882630 6.031838 5.275792 3.890003 3.259465 28 H 6.856699 5.102313 4.151310 2.826997 2.706088 29 H 6.498969 5.117785 4.141144 2.802781 2.715351 30 H 4.584031 3.403145 2.140840 1.080994 2.162242 31 H 2.383406 2.149189 1.083527 2.133791 3.383339 32 H 3.058678 2.119464 3.408696 4.554002 4.769351 33 O 2.772497 2.443217 3.054269 4.348188 5.025001 34 H 3.628591 2.563246 3.221527 4.338463 4.851541 35 H 1.876748 2.845246 3.530997 4.618388 5.087240 36 O 3.097712 3.697886 4.368725 5.190588 5.420799 37 H 3.377994 3.414108 3.992361 4.597004 4.688016 21 22 23 24 25 21 C 0.000000 22 C 1.387231 0.000000 23 H 2.135717 1.084968 0.000000 24 H 1.083366 2.154897 2.470478 0.000000 25 O 2.349680 3.630859 4.484740 2.542354 0.000000 26 C 3.641466 4.794820 5.742198 3.948883 1.410544 27 H 4.349679 5.616700 6.484938 4.418949 2.001158 28 H 3.990975 5.006392 5.988745 4.417988 2.076853 29 H 4.028483 5.042550 6.035792 4.469420 2.077339 30 H 3.400238 3.857622 4.942574 4.292367 2.738736 31 H 3.854555 3.378365 4.282576 4.937831 4.576589 32 H 3.945817 2.559595 2.293347 4.620977 6.094513 33 O 4.678156 3.510792 3.745398 5.569170 6.364085 34 H 4.438058 3.358469 3.547920 5.249314 6.130268 35 H 4.635810 3.563654 3.687805 5.408750 6.344752 36 O 4.892110 4.022571 4.029308 5.483500 6.527564 37 H 4.197655 3.538970 3.660027 4.743807 5.706206 26 27 28 29 30 26 C 0.000000 27 H 1.087362 0.000000 28 H 1.093255 1.778986 0.000000 29 H 1.093338 1.777950 1.785262 0.000000 30 H 2.539567 3.618590 2.370106 2.300532 0.000000 31 H 4.857762 5.942825 4.664272 4.641491 2.438077 32 H 7.104798 8.027848 7.160145 7.200216 5.505784 33 O 7.065737 8.082724 6.824991 7.148410 5.046307 34 H 6.879128 7.849208 6.575685 7.108001 5.077521 35 H 7.151552 8.099159 7.413072 6.868032 5.359684 36 O 7.393567 8.241942 7.838013 7.051595 5.933464 37 H 6.589337 7.390855 7.112380 6.252230 5.348172 31 32 33 34 35 31 H 0.000000 32 H 3.792956 0.000000 33 O 2.947279 2.074551 0.000000 34 H 3.314481 2.326820 0.966241 0.000000 35 H 3.641337 2.541602 3.535995 4.239858 0.000000 36 O 4.639626 3.476282 4.814134 5.429950 1.358797 37 H 4.425421 3.652552 4.998430 5.505996 1.863852 36 37 36 O 0.000000 37 H 0.964717 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.683910 0.820942 -0.301412 2 6 0 0.178635 -0.399589 -0.055811 3 6 0 1.624282 -0.245914 -0.113326 4 6 0 2.296967 0.958525 0.213014 5 6 0 3.671340 1.036952 0.246272 6 6 0 4.439563 -0.095366 -0.052270 7 6 0 3.813351 -1.304396 -0.384142 8 6 0 2.439674 -1.368141 -0.410608 9 1 0 1.960798 -2.305390 -0.670059 10 1 0 4.414518 -2.170918 -0.619601 11 7 0 5.868761 -0.015686 -0.025295 12 8 0 6.408115 1.061363 0.270927 13 8 0 6.536423 -1.034303 -0.297923 14 1 0 4.166303 1.964549 0.496051 15 1 0 1.723974 1.847658 0.440064 16 1 0 -0.159409 -1.250151 -0.651879 17 6 0 -2.168892 0.546831 -0.145241 18 6 0 -2.831251 -0.384101 -0.943904 19 6 0 -4.198105 -0.620801 -0.814043 20 6 0 -4.932941 0.085830 0.139244 21 6 0 -4.287080 1.023999 0.947461 22 6 0 -2.926028 1.247471 0.799106 23 1 0 -2.441047 1.981341 1.434230 24 1 0 -4.864525 1.571213 1.682850 25 8 0 -6.279645 -0.071309 0.355024 26 6 0 -6.985308 -0.957888 -0.485007 27 1 0 -8.019202 -0.921814 -0.150165 28 1 0 -6.932513 -0.645051 -1.531216 29 1 0 -6.611877 -1.981209 -0.391463 30 1 0 -4.671439 -1.351526 -1.454781 31 1 0 -2.280372 -0.939325 -1.693765 32 1 0 -0.420065 1.603331 0.418266 33 8 0 -0.400355 1.329791 -1.638077 34 1 0 -0.963061 2.100643 -1.788977 35 1 0 -0.028388 -0.794621 1.164026 36 8 0 -0.201996 -1.212354 2.445310 37 1 0 -1.157137 -1.250544 2.575409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636124 0.0964658 0.0955962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.6114893811 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.15D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.08D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999718 -0.023653 -0.001927 -0.000627 Ang= -2.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1716 51. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2076 1830. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42259837 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784133 0.000448189 0.000568304 2 6 0.000757469 0.000404724 -0.000104762 3 6 0.000421927 -0.001276627 0.000324316 4 6 -0.000152672 0.000001724 -0.000029928 5 6 0.000114891 -0.000010475 0.000155617 6 6 0.002232098 -0.000118697 0.001565403 7 6 -0.000078420 0.000070719 0.000029567 8 6 -0.000004826 -0.000015525 -0.000057299 9 1 0.000001709 -0.000035065 -0.000018713 10 1 0.000036261 0.000000535 -0.000008131 11 7 -0.002533443 -0.002444843 0.003977791 12 8 0.000966862 0.000655544 -0.000960459 13 8 -0.000713726 0.001924648 -0.004627694 14 1 0.000020782 -0.000005815 -0.000079146 15 1 0.000094020 0.000013873 -0.000020332 16 1 0.000290015 -0.000374609 0.000376329 17 6 0.000174246 0.000935450 -0.000141985 18 6 0.000017321 -0.000143559 -0.000086855 19 6 -0.000102548 -0.000265233 -0.000025239 20 6 -0.002527180 0.001676477 -0.001740601 21 6 -0.000619364 -0.000196454 0.000163431 22 6 0.000303282 -0.000066807 0.000615988 23 1 -0.000002634 -0.000157829 -0.000057785 24 1 0.000009588 -0.000011362 -0.000010006 25 8 0.011227957 0.005240451 0.001115297 26 6 -0.006760374 -0.005121556 0.000650531 27 1 -0.000848202 -0.000694019 -0.000019001 28 1 0.000018694 -0.000422550 0.000039499 29 1 -0.000358796 -0.000296102 0.000097389 30 1 0.000079814 0.000034620 -0.000082257 31 1 0.000124311 -0.000171008 -0.000017943 32 1 0.000041559 -0.000054655 -0.000263837 33 8 -0.000073381 -0.000059470 0.000384546 34 1 -0.000179666 0.000144834 -0.000016226 35 1 -0.001053891 0.000456507 -0.001710228 36 8 0.000097492 0.000102838 0.000378362 37 1 -0.000237042 -0.000168871 -0.000363944 ------------------------------------------------------------------- Cartesian Forces: Max 0.011227957 RMS 0.001686634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010211796 RMS 0.001011326 Search for a saddle point. Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 -0.00072 0.00174 0.00216 0.00286 Eigenvalues --- 0.00317 0.00536 0.00806 0.00933 0.01243 Eigenvalues --- 0.01407 0.01620 0.01688 0.01720 0.01786 Eigenvalues --- 0.01859 0.01895 0.02002 0.02057 0.02143 Eigenvalues --- 0.02185 0.02331 0.02427 0.02533 0.02602 Eigenvalues --- 0.02678 0.02711 0.02753 0.02904 0.04381 Eigenvalues --- 0.04656 0.05202 0.05661 0.06153 0.07092 Eigenvalues --- 0.07387 0.08398 0.08417 0.08495 0.09075 Eigenvalues --- 0.10702 0.10715 0.11018 0.11043 0.11394 Eigenvalues --- 0.11806 0.11896 0.12514 0.12597 0.13778 Eigenvalues --- 0.14334 0.15214 0.15706 0.15836 0.16729 Eigenvalues --- 0.17070 0.17336 0.17421 0.17890 0.18263 Eigenvalues --- 0.19105 0.19331 0.19537 0.19736 0.20277 Eigenvalues --- 0.20999 0.21175 0.24278 0.24751 0.24972 Eigenvalues --- 0.27739 0.27954 0.29413 0.30076 0.31255 Eigenvalues --- 0.31513 0.32828 0.33041 0.33468 0.33522 Eigenvalues --- 0.33858 0.34652 0.35049 0.35096 0.35566 Eigenvalues --- 0.35802 0.36004 0.36037 0.36377 0.36460 Eigenvalues --- 0.37300 0.38109 0.39537 0.41142 0.41558 Eigenvalues --- 0.42607 0.43541 0.43589 0.44615 0.46015 Eigenvalues --- 0.48950 0.50566 0.51184 0.51799 0.52573 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69846 -0.66194 0.12213 -0.09286 0.08473 A11 D7 D19 D1 D20 1 0.05943 -0.05728 0.05668 -0.05354 0.05346 RFO step: Lambda0=3.725748780D-07 Lambda=-1.49614551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10404688 RMS(Int)= 0.03467612 Iteration 2 RMS(Cart)= 0.02668097 RMS(Int)= 0.00924012 Iteration 3 RMS(Cart)= 0.00930552 RMS(Int)= 0.00035796 Iteration 4 RMS(Cart)= 0.00034186 RMS(Int)= 0.00008114 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86217 -0.00112 0.00000 -0.00112 -0.00112 2.86106 R2 2.86884 -0.00085 0.00000 -0.00258 -0.00258 2.86626 R3 2.06982 0.00006 0.00000 0.00085 0.00085 2.07066 R4 2.75538 -0.00033 0.00000 -0.00584 -0.00584 2.74953 R5 2.74942 0.00050 0.00000 0.00072 0.00072 2.75014 R6 2.06407 0.00023 0.00000 0.00221 0.00221 2.06628 R7 2.45440 0.00021 0.00000 0.00021 0.00022 2.45461 R8 2.67893 -0.00001 0.00000 0.00003 0.00003 2.67896 R9 2.68090 -0.00000 0.00000 -0.00025 -0.00025 2.68066 R10 2.60217 -0.00001 0.00000 -0.00067 -0.00067 2.60151 R11 2.04443 0.00002 0.00000 0.00022 0.00022 2.04465 R12 2.64659 -0.00011 0.00000 0.00169 0.00169 2.64828 R13 2.04214 0.00005 0.00000 -0.00011 -0.00011 2.04203 R14 2.64834 0.00005 0.00000 0.00191 0.00191 2.65025 R15 2.70547 -0.00278 0.00000 -0.01744 -0.01744 2.68802 R16 2.59915 0.00008 0.00000 -0.00021 -0.00021 2.59894 R17 2.04205 -0.00000 0.00000 0.00004 0.00004 2.04209 R18 2.04848 0.00001 0.00000 0.00007 0.00007 2.04855 R19 2.34409 0.00146 0.00000 0.00943 0.00943 2.35352 R20 2.35851 -0.00503 0.00000 -0.01936 -0.01936 2.33915 R21 2.63427 0.00001 0.00000 0.00028 0.00028 2.63455 R22 2.64288 -0.00061 0.00000 -0.00337 -0.00336 2.63952 R23 2.63288 -0.00024 0.00000 -0.00058 -0.00058 2.63230 R24 2.04757 0.00016 0.00000 0.00069 0.00069 2.04826 R25 2.63755 -0.00002 0.00000 0.00216 0.00215 2.63971 R26 2.04278 -0.00009 0.00000 -0.00026 -0.00026 2.04252 R27 2.63921 -0.00049 0.00000 0.00070 0.00069 2.63990 R28 2.59441 -0.00390 0.00000 -0.02550 -0.02550 2.56891 R29 2.62149 0.00005 0.00000 0.00040 0.00040 2.62188 R30 2.04727 -0.00001 0.00000 0.00012 0.00012 2.04739 R31 2.05029 -0.00011 0.00000 -0.00051 -0.00051 2.04979 R32 2.66554 0.01021 0.00000 0.05612 0.05612 2.72166 R33 2.05482 0.00049 0.00000 0.00007 0.00007 2.05488 R34 2.06595 0.00035 0.00000 -0.00127 -0.00127 2.06469 R35 2.06611 0.00022 0.00000 -0.00128 -0.00128 2.06483 R36 1.82593 0.00003 0.00000 0.00015 0.00015 1.82608 R37 2.56775 0.00001 0.00000 0.00356 0.00356 2.57131 R38 1.82305 0.00036 0.00000 0.00120 0.00120 1.82425 A1 1.97673 -0.00089 0.00000 -0.01377 -0.01377 1.96296 A2 1.90911 0.00029 0.00000 0.00227 0.00226 1.91137 A3 1.89561 0.00029 0.00000 0.00071 0.00073 1.89634 A4 1.87236 0.00010 0.00000 0.00190 0.00188 1.87424 A5 1.92575 0.00036 0.00000 0.00719 0.00718 1.93292 A6 1.88201 -0.00012 0.00000 0.00239 0.00237 1.88438 A7 2.06500 0.00063 0.00000 0.00705 0.00707 2.07206 A8 1.94205 0.00055 0.00000 -0.00337 -0.00370 1.93835 A9 1.88244 -0.00252 0.00000 -0.03184 -0.03231 1.85013 A10 1.94786 -0.00097 0.00000 -0.00854 -0.00829 1.93958 A11 1.80044 0.00200 0.00000 0.05359 0.05379 1.85422 A12 1.79914 0.00027 0.00000 -0.01761 -0.01788 1.78125 A13 2.15571 -0.00017 0.00000 -0.00074 -0.00074 2.15497 A14 2.08958 0.00016 0.00000 0.00087 0.00087 2.09044 A15 2.03486 0.00001 0.00000 -0.00010 -0.00011 2.03476 A16 2.12652 0.00001 0.00000 0.00017 0.00016 2.12668 A17 2.08892 0.00009 0.00000 0.00019 0.00019 2.08911 A18 2.06774 -0.00010 0.00000 -0.00036 -0.00036 2.06739 A19 2.09011 0.00001 0.00000 0.00166 0.00166 2.09177 A20 2.10786 -0.00006 0.00000 -0.00138 -0.00138 2.10648 A21 2.08521 0.00005 0.00000 -0.00028 -0.00028 2.08492 A22 2.09772 0.00002 0.00000 -0.00336 -0.00336 2.09436 A23 2.09274 -0.00028 0.00000 0.00272 0.00272 2.09546 A24 2.09271 0.00026 0.00000 0.00063 0.00063 2.09334 A25 2.08382 -0.00002 0.00000 0.00208 0.00208 2.08589 A26 2.08841 -0.00002 0.00000 -0.00129 -0.00129 2.08711 A27 2.11095 0.00005 0.00000 -0.00079 -0.00079 2.11016 A28 2.13334 -0.00003 0.00000 -0.00044 -0.00045 2.13289 A29 2.07167 0.00001 0.00000 0.00019 0.00019 2.07186 A30 2.07817 0.00002 0.00000 0.00025 0.00025 2.07843 A31 2.07931 -0.00020 0.00000 -0.00146 -0.00146 2.07785 A32 2.07658 -0.00051 0.00000 0.00149 0.00149 2.07806 A33 2.12729 0.00071 0.00000 -0.00002 -0.00002 2.12727 A34 2.12518 -0.00055 0.00000 -0.00876 -0.00882 2.11636 A35 2.10431 0.00020 0.00000 0.00688 0.00681 2.11112 A36 2.05351 0.00036 0.00000 0.00221 0.00218 2.05570 A37 2.12492 -0.00016 0.00000 -0.00099 -0.00098 2.12394 A38 2.09109 0.00003 0.00000 -0.00309 -0.00310 2.08798 A39 2.06715 0.00013 0.00000 0.00407 0.00406 2.07121 A40 2.08766 -0.00024 0.00000 0.00057 0.00057 2.08823 A41 2.08193 0.00012 0.00000 0.00073 0.00072 2.08265 A42 2.11360 0.00011 0.00000 -0.00129 -0.00129 2.11230 A43 2.08503 0.00032 0.00000 -0.00209 -0.00210 2.08293 A44 2.17225 -0.00017 0.00000 0.00206 0.00205 2.17430 A45 2.02590 -0.00015 0.00000 0.00004 0.00004 2.02594 A46 2.09445 -0.00009 0.00000 0.00179 0.00179 2.09624 A47 2.07789 0.00005 0.00000 -0.00117 -0.00118 2.07671 A48 2.11084 0.00004 0.00000 -0.00063 -0.00064 2.11021 A49 2.12077 -0.00019 0.00000 -0.00150 -0.00149 2.11928 A50 2.08534 0.00005 0.00000 0.00058 0.00057 2.08591 A51 2.07707 0.00014 0.00000 0.00093 0.00092 2.07799 A52 2.05903 0.00226 0.00000 0.01101 0.01101 2.07005 A53 1.84568 0.00143 0.00000 0.00232 0.00232 1.84800 A54 1.94539 -0.00010 0.00000 -0.00813 -0.00815 1.93724 A55 1.94600 0.00032 0.00000 -0.00818 -0.00821 1.93779 A56 1.90828 -0.00051 0.00000 0.00391 0.00390 1.91218 A57 1.90653 -0.00065 0.00000 0.00630 0.00630 1.91283 A58 1.91050 -0.00046 0.00000 0.00421 0.00416 1.91466 A59 1.88423 -0.00039 0.00000 -0.00204 -0.00204 1.88220 A60 1.83986 -0.00053 0.00000 -0.01371 -0.01371 1.82616 A61 3.10961 0.00072 0.00000 -0.00548 -0.00540 3.10421 A62 3.14002 0.00025 0.00000 0.02797 0.02797 3.16799 D1 -3.09089 -0.00024 0.00000 0.00598 0.00610 -3.08479 D2 0.90258 0.00002 0.00000 0.01544 0.01552 0.91810 D3 -1.05867 0.00082 0.00000 0.05569 0.05551 -1.00316 D4 -1.00348 -0.00049 0.00000 0.00104 0.00115 -1.00234 D5 2.98999 -0.00023 0.00000 0.01049 0.01057 3.00055 D6 1.02873 0.00057 0.00000 0.05074 0.05057 1.07930 D7 1.04644 -0.00030 0.00000 0.00559 0.00569 1.05213 D8 -1.24328 -0.00004 0.00000 0.01505 0.01511 -1.22816 D9 3.07866 0.00076 0.00000 0.05530 0.05511 3.13377 D10 -1.05904 -0.00021 0.00000 -0.14148 -0.14148 -1.20052 D11 2.10344 -0.00028 0.00000 -0.16091 -0.16089 1.94255 D12 3.11582 -0.00009 0.00000 -0.13711 -0.13712 2.97870 D13 -0.00489 -0.00016 0.00000 -0.15655 -0.15653 -0.16142 D14 1.07007 -0.00020 0.00000 -0.14496 -0.14498 0.92509 D15 -2.05064 -0.00027 0.00000 -0.16439 -0.16440 -2.21503 D16 3.12926 -0.00042 0.00000 -0.02831 -0.02832 3.10094 D17 0.95296 0.00026 0.00000 -0.01628 -0.01627 0.93669 D18 -1.08680 0.00002 0.00000 -0.02389 -0.02390 -1.11070 D19 0.51446 -0.00061 0.00000 -0.00077 -0.00056 0.51391 D20 -2.71377 -0.00063 0.00000 -0.00046 -0.00024 -2.71402 D21 2.80156 -0.00019 0.00000 -0.00790 -0.00791 2.79365 D22 -0.42667 -0.00020 0.00000 -0.00758 -0.00760 -0.43427 D23 -1.56114 0.00075 0.00000 -0.00427 -0.00447 -1.56561 D24 1.49381 0.00073 0.00000 -0.00395 -0.00416 1.48965 D25 0.85203 -0.00046 0.00000 -0.48531 -0.48502 0.36701 D26 3.04699 0.00026 0.00000 -0.45695 -0.45678 2.59020 D27 -1.21122 0.00011 0.00000 -0.45714 -0.45760 -1.66882 D28 3.05271 -0.00001 0.00000 -0.00125 -0.00125 3.05146 D29 -0.09321 -0.00003 0.00000 -0.00227 -0.00227 -0.09548 D30 -0.00475 -0.00000 0.00000 -0.00160 -0.00160 -0.00635 D31 3.13252 -0.00002 0.00000 -0.00262 -0.00262 3.12990 D32 -3.05841 0.00006 0.00000 0.00320 0.00320 -3.05522 D33 0.08657 0.00004 0.00000 0.00209 0.00209 0.08866 D34 0.00241 0.00003 0.00000 0.00345 0.00345 0.00586 D35 -3.13579 0.00001 0.00000 0.00234 0.00234 -3.13345 D36 0.00348 -0.00002 0.00000 -0.00105 -0.00105 0.00243 D37 3.14019 -0.00003 0.00000 -0.00131 -0.00131 3.13888 D38 -3.13383 -0.00000 0.00000 -0.00005 -0.00005 -3.13388 D39 0.00288 -0.00001 0.00000 -0.00031 -0.00031 0.00257 D40 0.00028 0.00001 0.00000 0.00202 0.00202 0.00230 D41 3.13607 -0.00000 0.00000 0.00056 0.00056 3.13663 D42 -3.13649 0.00002 0.00000 0.00228 0.00228 -3.13421 D43 -0.00071 0.00001 0.00000 0.00082 0.00082 0.00012 D44 -0.00256 0.00002 0.00000 -0.00023 -0.00023 -0.00279 D45 3.13428 -0.00002 0.00000 -0.00156 -0.00156 3.13271 D46 -3.13834 0.00003 0.00000 0.00122 0.00122 -3.13712 D47 -0.00151 0.00000 0.00000 -0.00011 -0.00011 -0.00162 D48 0.00637 -0.00009 0.00000 0.00178 0.00178 0.00815 D49 -3.13808 0.00010 0.00000 0.00415 0.00415 -3.13393 D50 -3.14102 -0.00011 0.00000 0.00031 0.00031 -3.14071 D51 -0.00228 0.00008 0.00000 0.00268 0.00268 0.00040 D52 0.00114 -0.00004 0.00000 -0.00258 -0.00258 -0.00144 D53 3.13933 -0.00002 0.00000 -0.00146 -0.00146 3.13786 D54 -3.13563 -0.00001 0.00000 -0.00123 -0.00123 -3.13686 D55 0.00255 0.00001 0.00000 -0.00012 -0.00012 0.00244 D56 -3.12433 -0.00011 0.00000 -0.02165 -0.02158 3.13728 D57 0.00954 -0.00013 0.00000 -0.02476 -0.02470 -0.01516 D58 -0.00304 -0.00005 0.00000 -0.00270 -0.00271 -0.00574 D59 3.13084 -0.00007 0.00000 -0.00581 -0.00583 3.12501 D60 3.12811 0.00010 0.00000 0.02254 0.02263 -3.13244 D61 -0.01672 0.00012 0.00000 0.02491 0.02498 0.00826 D62 0.00657 0.00004 0.00000 0.00402 0.00400 0.01057 D63 -3.13827 0.00006 0.00000 0.00639 0.00636 -3.13191 D64 -0.00181 0.00001 0.00000 0.00049 0.00050 -0.00131 D65 3.14095 -0.00002 0.00000 -0.00209 -0.00209 3.13886 D66 -3.13578 0.00003 0.00000 0.00359 0.00362 -3.13216 D67 0.00698 0.00000 0.00000 0.00102 0.00103 0.00801 D68 0.00326 0.00003 0.00000 0.00051 0.00050 0.00376 D69 -3.13728 0.00002 0.00000 -0.00576 -0.00577 3.14014 D70 -3.13952 0.00006 0.00000 0.00313 0.00314 -3.13638 D71 0.00313 0.00005 0.00000 -0.00314 -0.00313 -0.00001 D72 0.00018 -0.00003 0.00000 0.00078 0.00078 0.00095 D73 3.13788 -0.00003 0.00000 -0.00389 -0.00387 3.13401 D74 3.14081 -0.00002 0.00000 0.00654 0.00653 -3.13585 D75 -0.00467 -0.00002 0.00000 0.00187 0.00188 -0.00280 D76 -0.05698 0.00053 0.00000 0.07029 0.07029 0.01331 D77 3.08563 0.00052 0.00000 0.06421 0.06421 -3.13335 D78 -0.00522 -0.00000 0.00000 -0.00312 -0.00310 -0.00833 D79 3.13960 -0.00002 0.00000 -0.00548 -0.00545 3.13415 D80 3.14033 -0.00000 0.00000 0.00164 0.00164 -3.14122 D81 0.00196 -0.00002 0.00000 -0.00072 -0.00070 0.00126 D82 -3.13159 0.00018 0.00000 0.01634 0.01634 -3.11525 D83 -1.05952 0.00037 0.00000 0.01806 0.01803 -1.04149 D84 1.08131 -0.00007 0.00000 0.01176 0.01180 1.09310 Item Value Threshold Converged? Maximum Force 0.010212 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.761634 0.001800 NO RMS Displacement 0.118279 0.001200 NO Predicted change in Energy=-1.363511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016318 0.051503 0.057919 2 6 0 0.053720 0.007449 1.570821 3 6 0 1.346842 -0.021535 2.237849 4 6 0 2.518287 0.566890 1.698229 5 6 0 3.699822 0.611485 2.403335 6 6 0 3.764896 0.061984 3.690876 7 6 0 2.628692 -0.534075 4.257109 8 6 0 1.454970 -0.570859 3.541235 9 1 0 0.581919 -1.036389 3.984204 10 1 0 2.688623 -0.963058 5.247127 11 7 0 4.985021 0.100193 4.421064 12 8 0 5.983542 0.634426 3.902755 13 8 0 5.023909 -0.397958 5.553560 14 1 0 4.582388 1.062486 1.972803 15 1 0 2.495396 0.991455 0.703290 16 1 0 -0.606889 -0.773304 1.957610 17 6 0 -1.396293 0.157375 -0.484185 18 6 0 -2.295989 -0.901535 -0.370642 19 6 0 -3.596844 -0.812310 -0.860678 20 6 0 -4.021881 0.364227 -1.482255 21 6 0 -3.131144 1.433205 -1.606406 22 6 0 -1.837843 1.321914 -1.116527 23 1 0 -1.158200 2.159876 -1.228235 24 1 0 -3.464682 2.340419 -2.095833 25 8 0 -5.265003 0.559398 -1.996593 26 6 0 -6.230471 -0.503900 -1.889066 27 1 0 -7.128333 -0.141791 -2.384196 28 1 0 -5.875313 -1.407331 -2.390479 29 1 0 -6.453425 -0.726708 -0.842856 30 1 0 -4.261783 -1.657766 -0.754306 31 1 0 -1.980090 -1.824956 0.100871 32 1 0 0.569604 0.928386 -0.296503 33 8 0 0.679016 -1.136309 -0.458731 34 1 0 0.616006 -1.114822 -1.422755 35 1 0 -0.539515 1.089850 1.975402 36 8 0 -1.143534 2.210440 2.455914 37 1 0 -1.698588 2.519090 1.728898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514005 0.000000 3 C 2.554940 1.455310 0.000000 4 C 3.035802 2.530474 1.417646 0.000000 5 C 4.402586 3.788403 2.442257 1.376658 0.000000 6 C 5.220184 4.274393 2.822278 2.404081 1.401409 7 C 4.980019 3.760302 2.446068 2.787863 2.428189 8 C 3.819757 2.486055 1.418543 2.412838 2.780668 9 H 4.113287 2.681978 2.159813 3.397897 3.864706 10 H 5.924392 4.625994 3.426747 3.868388 3.404241 11 N 6.612671 5.696509 4.244714 3.703568 2.446300 12 O 7.122522 6.402640 4.970029 4.107613 2.732062 13 O 7.448493 6.381954 4.965527 4.698154 3.563158 14 H 5.053500 4.667283 3.422589 2.140448 1.080594 15 H 2.728707 2.771761 2.167994 1.081981 2.117823 16 H 2.162757 1.093428 2.112050 3.410297 4.545775 17 C 1.516759 2.519537 3.868626 4.500509 5.874894 18 C 2.537462 3.180671 4.566053 5.441853 6.777458 19 C 3.826870 4.462153 5.887803 6.770896 8.119256 20 C 4.333241 5.104810 6.543024 7.275325 8.647754 21 C 3.819109 4.719207 6.078398 6.602059 7.963375 22 C 2.535977 3.539445 4.816524 5.241067 6.599991 23 H 2.734762 3.733150 4.800784 4.961689 6.259888 24 H 4.689898 5.591624 6.892778 7.303166 8.634921 25 O 5.689581 6.428056 7.873021 8.615763 9.986500 26 C 6.566704 7.191895 8.641745 9.516094 10.875639 27 H 7.552968 8.200386 9.654343 10.498843 11.863256 28 H 6.544782 7.269590 8.689152 9.542935 10.896765 29 H 6.578342 6.979095 8.416185 9.413933 10.743228 30 H 4.677976 5.177134 6.564062 7.545421 8.860437 31 H 2.740180 3.107225 4.345972 5.339277 6.595376 32 H 1.095748 2.145031 2.815916 2.811939 4.145819 33 O 1.454989 2.412107 2.993368 3.307005 4.513477 34 H 1.977963 3.246099 3.889655 4.023354 5.208553 35 H 2.250301 1.298925 2.205084 3.114558 4.287650 36 O 3.428797 2.658943 3.351303 4.084639 5.100737 37 H 3.438322 3.066580 3.998555 4.646941 5.765124 6 7 8 9 10 6 C 0.000000 7 C 1.402450 0.000000 8 C 2.399717 1.375300 0.000000 9 H 3.379912 2.125106 1.084047 0.000000 10 H 2.151974 1.080626 2.141445 2.457347 0.000000 11 N 1.422442 2.445704 3.699415 4.568367 2.662016 12 O 2.301080 3.570151 4.700146 5.654713 3.900741 13 O 2.294831 2.726973 4.100814 4.754130 2.422148 14 H 2.149668 3.403526 3.861158 4.945175 4.290730 15 H 3.376569 3.869708 3.402535 4.305571 4.950142 16 H 4.776445 3.976671 2.607703 2.364226 4.660185 17 C 6.639135 6.257673 4.986385 5.030397 7.126699 18 C 7.359255 6.767835 5.429716 5.221611 7.510623 19 C 8.699210 8.063898 6.704921 6.401965 8.765563 20 C 9.353423 8.830479 7.490376 7.282779 9.595682 21 C 8.803228 8.451432 7.179618 7.151269 9.304981 22 C 7.489275 7.229840 6.009988 6.118357 8.136712 23 H 7.268816 7.189361 6.085509 6.357173 8.153592 24 H 9.536460 9.260226 8.028390 8.046407 10.133863 25 O 10.683342 10.129900 8.780834 8.514867 10.865059 26 C 11.461385 10.782446 9.410561 9.010411 11.431811 27 H 12.474393 11.809333 10.438770 10.040160 12.461308 28 H 11.492406 10.829178 9.466676 9.081301 11.483527 29 H 11.206733 10.417850 9.043631 8.537710 10.987302 30 H 9.335136 8.593928 7.232862 6.804486 9.209123 31 H 7.032322 6.338892 5.020807 4.718687 7.001692 32 H 5.182638 5.207112 4.214242 4.710089 6.228935 33 O 5.308276 5.138391 4.113583 4.445119 6.051888 34 H 6.119608 6.053844 5.063690 5.407636 6.986136 35 H 4.746295 4.228576 3.031132 3.132697 5.033834 36 O 5.498516 5.000635 3.958001 3.981803 5.705031 37 H 6.303680 5.868476 4.772555 4.788376 6.614446 11 12 13 14 15 11 N 0.000000 12 O 1.245428 0.000000 13 O 1.237826 2.170683 0.000000 14 H 2.661222 2.423052 3.892256 0.000000 15 H 4.562283 4.746705 5.643489 2.443818 0.000000 16 H 6.172606 7.014205 6.691609 5.504449 3.783103 17 C 8.048970 8.598534 8.830728 6.526917 4.153436 18 C 8.773655 9.443079 9.430306 7.527363 5.262520 19 C 10.118195 10.796626 10.753210 8.856823 6.543314 20 C 10.772334 11.365730 11.485205 9.298303 6.902530 21 C 10.197032 10.680187 11.005597 8.511566 6.098179 22 C 8.871809 9.318793 9.722739 7.129561 4.711465 23 H 8.596281 8.925163 9.526475 6.663727 4.294736 24 H 10.903488 11.320884 11.750238 9.107264 6.721408 25 O 12.102074 12.701878 12.797775 10.629220 8.227991 26 C 12.882932 13.565511 13.493145 11.588163 9.224812 27 H 13.896168 14.561921 14.517251 12.552877 10.170201 28 H 12.908006 13.579617 13.524778 11.597489 9.240906 29 H 12.618664 13.381019 13.143494 11.529021 9.242513 30 H 10.741427 11.485166 11.296033 9.646567 7.402866 31 H 8.419207 9.160912 8.990225 7.409965 5.322129 32 H 6.514388 6.857908 7.471496 4.611959 2.170769 33 O 6.624426 7.091971 7.454589 5.097389 3.029341 34 H 7.396944 7.760887 8.283265 5.657091 3.533918 35 H 6.122188 6.817065 6.780006 5.121977 3.292209 36 O 6.773046 7.441262 7.378110 5.859810 4.218937 37 H 7.600622 8.203214 8.266146 6.452274 4.579851 16 17 18 19 20 16 H 0.000000 17 C 2.729778 0.000000 18 C 2.879281 1.394144 0.000000 19 C 4.109026 2.434021 1.392954 0.000000 20 C 4.978836 2.816494 2.411750 1.396872 0.000000 21 C 4.893133 2.428338 2.770489 2.411498 1.396975 22 C 3.918610 1.396773 2.389554 2.777491 2.412662 23 H 4.365444 2.149491 3.376725 3.862121 3.389624 24 H 5.855993 3.411938 3.853881 3.388624 2.142962 25 O 6.253786 4.173238 3.686880 2.440213 1.359408 26 C 6.818663 5.077425 4.236021 2.844062 2.407698 27 H 7.859982 6.046141 5.289911 3.904115 3.274080 28 H 6.860332 5.113108 4.140909 2.808160 2.720018 29 H 6.482806 5.146342 4.187819 2.857919 2.740690 30 H 4.636271 3.402753 2.140894 1.080858 2.162386 31 H 2.537544 2.147730 1.083892 2.136334 3.386401 32 H 3.059560 2.120008 3.400843 4.550561 4.775564 33 O 2.761164 2.445644 2.985555 4.306916 5.039607 34 H 3.610952 2.559052 3.103571 4.260933 4.868379 35 H 1.864457 2.766432 3.543266 4.583538 4.960724 36 O 3.072299 3.594878 4.359124 5.114248 5.215607 37 H 3.476201 3.250664 4.057786 4.626824 4.511388 21 22 23 24 25 21 C 0.000000 22 C 1.387441 0.000000 23 H 2.136252 1.084700 0.000000 24 H 1.083432 2.154762 2.470867 0.000000 25 O 2.338619 3.619581 4.474119 2.534372 0.000000 26 C 3.665801 4.819294 5.767178 3.972718 1.440241 27 H 4.366130 5.633711 6.502031 4.434733 2.028276 28 H 4.026646 5.037151 6.027183 4.465824 2.096580 29 H 4.035565 5.057207 6.043203 4.462040 2.097028 30 H 3.399782 3.858131 4.942795 4.291916 2.732314 31 H 3.854261 3.377141 4.280293 4.937597 4.568933 32 H 3.958058 2.573540 2.317326 4.637553 6.088440 33 O 4.736758 3.579125 3.851277 5.651370 6.369600 34 H 4.535118 3.471719 3.729516 5.389224 6.141544 35 H 4.434386 3.361478 3.433805 5.166767 6.195834 36 O 4.588806 3.746182 3.684526 5.111069 6.287867 37 H 3.788881 3.090156 3.027489 4.216584 5.517154 26 27 28 29 30 26 C 0.000000 27 H 1.087397 0.000000 28 H 1.092584 1.780924 0.000000 29 H 1.092660 1.781392 1.786784 0.000000 30 H 2.548494 3.629302 2.311549 2.382857 0.000000 31 H 4.875528 5.959279 4.642628 4.701861 2.442417 32 H 7.129427 8.047483 7.167794 7.236075 5.499097 33 O 7.084265 8.102542 6.838445 7.154513 4.977025 34 H 6.889479 7.864219 6.569571 7.103786 4.953224 35 H 7.061241 7.995971 7.332637 6.798293 5.371775 36 O 7.219655 8.048446 7.678901 6.906784 5.915404 37 H 6.539579 7.313000 7.059113 6.305363 5.493850 31 32 33 34 35 31 H 0.000000 32 H 3.773558 0.000000 33 O 2.803255 2.073946 0.000000 34 H 3.092805 2.333516 0.966320 0.000000 35 H 3.753027 2.533331 3.516476 4.212277 0.000000 36 O 4.746627 3.486302 4.797663 5.403464 1.360681 37 H 4.647628 3.431804 4.878592 5.338125 1.856593 36 37 36 O 0.000000 37 H 0.965351 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.674926 0.885280 -0.262966 2 6 0 0.177163 -0.354752 -0.094215 3 6 0 1.625532 -0.219005 -0.135813 4 6 0 2.312977 0.952528 0.269957 5 6 0 3.687713 1.009081 0.315662 6 6 0 4.444459 -0.112826 -0.048490 7 6 0 3.801109 -1.288772 -0.460943 8 6 0 2.427043 -1.330934 -0.501131 9 1 0 1.937024 -2.242288 -0.824354 10 1 0 4.391347 -2.147194 -0.748145 11 7 0 5.865265 -0.057418 -0.008734 12 8 0 6.419361 0.994878 0.361055 13 8 0 6.515573 -1.056500 -0.342121 14 1 0 4.192574 1.912839 0.625533 15 1 0 1.751222 1.834143 0.549009 16 1 0 -0.162577 -1.157716 -0.754071 17 6 0 -2.156500 0.594736 -0.117779 18 6 0 -2.843299 -0.155919 -1.070911 19 6 0 -4.202624 -0.432442 -0.944061 20 6 0 -4.905173 0.048479 0.163365 21 6 0 -4.231725 0.804777 1.125665 22 6 0 -2.878675 1.073745 0.977660 23 1 0 -2.374192 1.668549 1.731504 24 1 0 -4.783820 1.180897 1.978630 25 8 0 -6.229924 -0.159522 0.386430 26 6 0 -6.975216 -0.941159 -0.566395 27 1 0 -8.000657 -0.952549 -0.204768 28 1 0 -6.942252 -0.484572 -1.558455 29 1 0 -6.593659 -1.963701 -0.618636 30 1 0 -4.697592 -1.016183 -1.707282 31 1 0 -2.315623 -0.529327 -1.940937 32 1 0 -0.408494 1.619782 0.505269 33 8 0 -0.389802 1.472392 -1.563349 34 1 0 -0.965625 2.240465 -1.674101 35 1 0 -0.109614 -0.829218 1.080454 36 8 0 -0.364551 -1.366044 2.304495 37 1 0 -1.227322 -1.010542 2.551777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0611208 0.0967827 0.0961567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6700720064 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.26D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.88D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998879 -0.047310 0.000743 0.001340 Ang= -5.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25334508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1846 1427. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1986 238. Error on total polarization charges = 0.02433 SCF Done: E(RB3LYP) = -1012.42281747 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270454 0.000070447 0.000192424 2 6 -0.001350275 -0.000625492 0.000228320 3 6 -0.000381867 0.001164024 -0.000065297 4 6 -0.000181892 -0.000083984 -0.000074090 5 6 0.000262811 -0.000011494 0.000133728 6 6 -0.002810420 -0.000024929 -0.001893389 7 6 0.000131061 -0.000099114 -0.000010600 8 6 0.000045013 -0.000015283 -0.000088196 9 1 0.000008378 0.000032316 0.000011708 10 1 -0.000046387 0.000021887 -0.000004269 11 7 0.003229750 0.002518020 -0.003683298 12 8 -0.000870003 -0.000248912 -0.000017797 13 8 0.000179647 -0.002305427 0.005396436 14 1 0.000065117 0.000016209 0.000028114 15 1 -0.000028576 0.000042100 0.000018208 16 1 0.000031628 -0.000343134 -0.000423617 17 6 -0.000076948 -0.000969531 -0.000183426 18 6 -0.000028879 0.000033711 -0.000080118 19 6 0.000168455 0.000120323 0.000051827 20 6 0.002889185 -0.001177201 0.001794245 21 6 0.000443010 0.000241188 -0.000049684 22 6 -0.000022942 0.000204548 -0.000044130 23 1 0.000054185 0.000114864 -0.000077719 24 1 0.000001221 -0.000004413 0.000013530 25 8 -0.008961067 -0.003640325 -0.001595832 26 6 0.004546471 0.003551124 -0.000212850 27 1 0.000573829 0.000504734 0.000080092 28 1 -0.000036740 0.000315036 -0.000072362 29 1 0.000412037 0.000236140 -0.000060745 30 1 -0.000110449 -0.000009482 0.000054819 31 1 -0.000062781 0.000187634 0.000038209 32 1 0.000139759 0.000037121 -0.000024380 33 8 -0.000015221 -0.000061928 -0.000346714 34 1 0.000133378 -0.000039674 -0.000026552 35 1 0.001940155 0.000217669 0.001426090 36 8 -0.000426444 0.000298439 -0.000710657 37 1 -0.000114654 -0.000267212 0.000277972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008961067 RMS 0.001449271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007111204 RMS 0.000831337 Search for a saddle point. Step number 17 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 0.00003 0.00182 0.00215 0.00288 Eigenvalues --- 0.00317 0.00537 0.00806 0.00941 0.01243 Eigenvalues --- 0.01407 0.01620 0.01689 0.01720 0.01786 Eigenvalues --- 0.01864 0.01901 0.02003 0.02058 0.02143 Eigenvalues --- 0.02185 0.02331 0.02429 0.02533 0.02602 Eigenvalues --- 0.02678 0.02711 0.02753 0.02905 0.04384 Eigenvalues --- 0.04657 0.05218 0.05660 0.06153 0.07092 Eigenvalues --- 0.07388 0.08399 0.08417 0.08497 0.09073 Eigenvalues --- 0.10702 0.10715 0.11019 0.11052 0.11415 Eigenvalues --- 0.11807 0.11896 0.12514 0.12597 0.13780 Eigenvalues --- 0.14334 0.15215 0.15716 0.15849 0.16730 Eigenvalues --- 0.17071 0.17342 0.17425 0.17889 0.18265 Eigenvalues --- 0.19105 0.19332 0.19539 0.19737 0.20277 Eigenvalues --- 0.20999 0.21175 0.24295 0.24752 0.24975 Eigenvalues --- 0.27871 0.27955 0.29429 0.30119 0.31261 Eigenvalues --- 0.31515 0.32836 0.33049 0.33468 0.33531 Eigenvalues --- 0.33859 0.34655 0.35056 0.35108 0.35566 Eigenvalues --- 0.35802 0.36004 0.36037 0.36377 0.36468 Eigenvalues --- 0.37300 0.38164 0.39539 0.41142 0.41558 Eigenvalues --- 0.42608 0.43542 0.43591 0.44615 0.46015 Eigenvalues --- 0.48951 0.50567 0.51184 0.51828 0.52573 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69846 -0.66194 0.12208 -0.09289 0.08473 A11 D7 D19 D1 D20 1 0.05951 -0.05726 0.05651 -0.05344 0.05330 RFO step: Lambda0=8.303786874D-07 Lambda=-6.05628399D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03202987 RMS(Int)= 0.00026087 Iteration 2 RMS(Cart)= 0.00045557 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00055 0.00000 0.00046 0.00046 2.86152 R2 2.86626 0.00030 0.00000 0.00068 0.00068 2.86694 R3 2.07066 0.00011 0.00000 -0.00024 -0.00024 2.07043 R4 2.74953 0.00027 0.00000 0.00168 0.00168 2.75121 R5 2.75014 -0.00049 0.00000 -0.00016 -0.00016 2.74997 R6 2.06628 0.00008 0.00000 -0.00029 -0.00029 2.06599 R7 2.45461 -0.00012 0.00000 0.00157 0.00157 2.45618 R8 2.67896 -0.00007 0.00000 -0.00001 -0.00002 2.67895 R9 2.68066 -0.00005 0.00000 0.00020 0.00020 2.68086 R10 2.60151 0.00011 0.00000 0.00072 0.00072 2.60222 R11 2.04465 -0.00000 0.00000 -0.00007 -0.00007 2.04458 R12 2.64828 -0.00016 0.00000 -0.00162 -0.00162 2.64666 R13 2.04203 0.00005 0.00000 0.00020 0.00020 2.04222 R14 2.65025 -0.00008 0.00000 -0.00152 -0.00152 2.64873 R15 2.68802 0.00305 0.00000 0.01224 0.01224 2.70027 R16 2.59894 -0.00002 0.00000 0.00022 0.00022 2.59916 R17 2.04209 -0.00001 0.00000 -0.00006 -0.00006 2.04203 R18 2.04855 -0.00001 0.00000 -0.00004 -0.00004 2.04852 R19 2.35352 -0.00080 0.00000 -0.00561 -0.00561 2.34791 R20 2.33915 0.00588 0.00000 0.01421 0.01421 2.35336 R21 2.63455 -0.00013 0.00000 -0.00072 -0.00072 2.63383 R22 2.63952 0.00035 0.00000 0.00121 0.00121 2.64073 R23 2.63230 0.00008 0.00000 0.00043 0.00043 2.63274 R24 2.04826 -0.00016 0.00000 -0.00041 -0.00041 2.04784 R25 2.63971 0.00007 0.00000 -0.00138 -0.00138 2.63832 R26 2.04252 0.00008 0.00000 0.00008 0.00008 2.04260 R27 2.63990 0.00042 0.00000 -0.00039 -0.00039 2.63951 R28 2.56891 0.00401 0.00000 0.01649 0.01649 2.58539 R29 2.62188 -0.00001 0.00000 -0.00016 -0.00016 2.62173 R30 2.04739 -0.00001 0.00000 -0.00008 -0.00008 2.04731 R31 2.04979 0.00013 0.00000 0.00025 0.00025 2.05003 R32 2.72166 -0.00711 0.00000 -0.02705 -0.02705 2.69461 R33 2.05488 -0.00034 0.00000 -0.00001 -0.00001 2.05487 R34 2.06469 -0.00024 0.00000 0.00071 0.00071 2.06540 R35 2.06483 -0.00019 0.00000 0.00051 0.00051 2.06533 R36 1.82608 0.00002 0.00000 0.00007 0.00007 1.82615 R37 2.57131 0.00011 0.00000 -0.00545 -0.00545 2.56587 R38 1.82425 -0.00023 0.00000 -0.00028 -0.00028 1.82397 A1 1.96296 0.00044 0.00000 0.00483 0.00483 1.96779 A2 1.91137 -0.00015 0.00000 -0.00028 -0.00028 1.91109 A3 1.89634 0.00002 0.00000 -0.00123 -0.00123 1.89511 A4 1.87424 -0.00012 0.00000 -0.00112 -0.00112 1.87311 A5 1.93292 -0.00018 0.00000 -0.00136 -0.00136 1.93156 A6 1.88438 -0.00002 0.00000 -0.00104 -0.00104 1.88334 A7 2.07206 -0.00061 0.00000 -0.00466 -0.00471 2.06735 A8 1.93835 -0.00010 0.00000 -0.00071 -0.00071 1.93764 A9 1.85013 0.00096 0.00000 0.00640 0.00629 1.85642 A10 1.93958 0.00051 0.00000 0.00274 0.00276 1.94234 A11 1.85422 -0.00082 0.00000 -0.01950 -0.01950 1.83472 A12 1.78125 0.00016 0.00000 0.01860 0.01859 1.79984 A13 2.15497 -0.00012 0.00000 0.00074 0.00074 2.15571 A14 2.09044 0.00010 0.00000 -0.00045 -0.00046 2.08999 A15 2.03476 0.00003 0.00000 0.00000 -0.00000 2.03475 A16 2.12668 -0.00002 0.00000 -0.00011 -0.00011 2.12657 A17 2.08911 -0.00001 0.00000 0.00069 0.00069 2.08979 A18 2.06739 0.00003 0.00000 -0.00058 -0.00058 2.06681 A19 2.09177 -0.00009 0.00000 -0.00138 -0.00139 2.09038 A20 2.10648 0.00010 0.00000 0.00107 0.00107 2.10756 A21 2.08492 -0.00001 0.00000 0.00031 0.00031 2.08524 A22 2.09436 0.00015 0.00000 0.00286 0.00286 2.09722 A23 2.09546 -0.00032 0.00000 -0.00392 -0.00392 2.09154 A24 2.09334 0.00017 0.00000 0.00106 0.00106 2.09440 A25 2.08589 -0.00008 0.00000 -0.00182 -0.00183 2.08407 A26 2.08711 0.00008 0.00000 0.00120 0.00120 2.08832 A27 2.11016 -0.00000 0.00000 0.00062 0.00062 2.11078 A28 2.13289 0.00001 0.00000 0.00048 0.00048 2.13337 A29 2.07186 0.00000 0.00000 -0.00027 -0.00027 2.07159 A30 2.07843 -0.00001 0.00000 -0.00021 -0.00021 2.07822 A31 2.07785 -0.00068 0.00000 -0.00112 -0.00112 2.07673 A32 2.07806 0.00035 0.00000 -0.00174 -0.00174 2.07633 A33 2.12727 0.00033 0.00000 0.00286 0.00286 2.13013 A34 2.11636 0.00067 0.00000 0.00401 0.00401 2.12037 A35 2.11112 -0.00060 0.00000 -0.00398 -0.00398 2.10715 A36 2.05570 -0.00008 0.00000 -0.00003 -0.00003 2.05567 A37 2.12394 0.00003 0.00000 -0.00001 -0.00001 2.12393 A38 2.08798 -0.00004 0.00000 0.00050 0.00050 2.08849 A39 2.07121 0.00001 0.00000 -0.00047 -0.00047 2.07074 A40 2.08823 0.00018 0.00000 -0.00063 -0.00063 2.08760 A41 2.08265 -0.00004 0.00000 0.00017 0.00016 2.08281 A42 2.11230 -0.00014 0.00000 0.00047 0.00047 2.11277 A43 2.08293 -0.00020 0.00000 0.00172 0.00172 2.08465 A44 2.17430 -0.00011 0.00000 -0.00184 -0.00184 2.17247 A45 2.02594 0.00031 0.00000 0.00011 0.00011 2.02605 A46 2.09624 0.00000 0.00000 -0.00123 -0.00123 2.09501 A47 2.07671 0.00000 0.00000 0.00078 0.00078 2.07749 A48 2.11021 -0.00000 0.00000 0.00046 0.00046 2.11067 A49 2.11928 0.00006 0.00000 0.00019 0.00019 2.11947 A50 2.08591 0.00002 0.00000 0.00021 0.00021 2.08612 A51 2.07799 -0.00009 0.00000 -0.00041 -0.00041 2.07759 A52 2.07005 -0.00177 0.00000 -0.00683 -0.00683 2.06322 A53 1.84800 -0.00096 0.00000 -0.00100 -0.00100 1.84699 A54 1.93724 0.00008 0.00000 0.00399 0.00399 1.94122 A55 1.93779 -0.00042 0.00000 0.00342 0.00341 1.94121 A56 1.91218 0.00037 0.00000 -0.00192 -0.00192 1.91026 A57 1.91283 0.00053 0.00000 -0.00266 -0.00266 1.91017 A58 1.91466 0.00037 0.00000 -0.00193 -0.00194 1.91273 A59 1.88220 0.00019 0.00000 0.00073 0.00073 1.88293 A60 1.82616 -0.00003 0.00000 0.00545 0.00545 1.83161 A61 3.10421 0.00181 0.00000 0.02888 0.02887 3.13308 A62 3.16799 0.00014 0.00000 -0.00411 -0.00412 3.16387 D1 -3.08479 0.00034 0.00000 0.01965 0.01967 -3.06512 D2 0.91810 0.00028 0.00000 0.02085 0.02086 0.93896 D3 -1.00316 -0.00035 0.00000 -0.00372 -0.00375 -1.00691 D4 -1.00234 0.00036 0.00000 0.02114 0.02116 -0.98118 D5 3.00055 0.00030 0.00000 0.02234 0.02235 3.02291 D6 1.07930 -0.00033 0.00000 -0.00223 -0.00226 1.07704 D7 1.05213 0.00027 0.00000 0.01902 0.01904 1.07117 D8 -1.22816 0.00020 0.00000 0.02021 0.02023 -1.20793 D9 3.13377 -0.00043 0.00000 -0.00435 -0.00438 3.12938 D10 -1.20052 0.00006 0.00000 0.02775 0.02775 -1.17276 D11 1.94255 -0.00001 0.00000 0.02646 0.02646 1.96901 D12 2.97870 0.00006 0.00000 0.02591 0.02591 3.00461 D13 -0.16142 -0.00001 0.00000 0.02462 0.02462 -0.13681 D14 0.92509 0.00026 0.00000 0.02858 0.02858 0.95367 D15 -2.21503 0.00019 0.00000 0.02729 0.02729 -2.18775 D16 3.10094 0.00026 0.00000 0.01271 0.01271 3.11365 D17 0.93669 -0.00018 0.00000 0.00837 0.00837 0.94507 D18 -1.11070 0.00008 0.00000 0.01111 0.01111 -1.09959 D19 0.51391 0.00010 0.00000 0.00202 0.00206 0.51597 D20 -2.71402 0.00022 0.00000 0.00611 0.00615 -2.70786 D21 2.79365 -0.00012 0.00000 -0.00072 -0.00070 2.79295 D22 -0.43427 0.00001 0.00000 0.00337 0.00339 -0.43088 D23 -1.56561 -0.00013 0.00000 0.01204 0.01198 -1.55363 D24 1.48965 -0.00000 0.00000 0.01613 0.01607 1.50572 D25 0.36701 0.00033 0.00000 0.05122 0.05118 0.41819 D26 2.59020 -0.00015 0.00000 0.03887 0.03890 2.62910 D27 -1.66882 0.00039 0.00000 0.04675 0.04676 -1.62206 D28 3.05146 0.00015 0.00000 0.00720 0.00720 3.05866 D29 -0.09548 0.00012 0.00000 0.00660 0.00660 -0.08887 D30 -0.00635 0.00003 0.00000 0.00326 0.00326 -0.00309 D31 3.12990 0.00000 0.00000 0.00266 0.00266 3.13256 D32 -3.05522 -0.00014 0.00000 -0.00700 -0.00700 -3.06221 D33 0.08866 -0.00011 0.00000 -0.00550 -0.00550 0.08316 D34 0.00586 -0.00003 0.00000 -0.00315 -0.00315 0.00272 D35 -3.13345 -0.00000 0.00000 -0.00165 -0.00165 -3.13510 D36 0.00243 -0.00001 0.00000 -0.00105 -0.00105 0.00139 D37 3.13888 -0.00001 0.00000 -0.00133 -0.00133 3.13755 D38 -3.13388 0.00002 0.00000 -0.00046 -0.00046 -3.13434 D39 0.00257 0.00002 0.00000 -0.00074 -0.00074 0.00183 D40 0.00230 -0.00002 0.00000 -0.00144 -0.00144 0.00086 D41 3.13663 -0.00000 0.00000 -0.00121 -0.00121 3.13542 D42 -3.13421 -0.00001 0.00000 -0.00117 -0.00117 -3.13538 D43 0.00012 0.00000 0.00000 -0.00093 -0.00094 -0.00082 D44 -0.00279 0.00001 0.00000 0.00156 0.00156 -0.00123 D45 3.13271 0.00002 0.00000 0.00147 0.00147 3.13418 D46 -3.13712 0.00000 0.00000 0.00134 0.00134 -3.13578 D47 -0.00162 0.00001 0.00000 0.00126 0.00126 -0.00036 D48 0.00815 -0.00000 0.00000 -0.00428 -0.00428 0.00387 D49 -3.13393 -0.00007 0.00000 -0.00484 -0.00484 -3.13876 D50 -3.14071 0.00001 0.00000 -0.00404 -0.00404 3.13844 D51 0.00040 -0.00006 0.00000 -0.00459 -0.00459 -0.00419 D52 -0.00144 0.00001 0.00000 0.00081 0.00081 -0.00062 D53 3.13786 -0.00002 0.00000 -0.00069 -0.00068 3.13718 D54 -3.13686 0.00000 0.00000 0.00090 0.00090 -3.13596 D55 0.00244 -0.00003 0.00000 -0.00060 -0.00060 0.00184 D56 3.13728 -0.00007 0.00000 -0.00088 -0.00089 3.13639 D57 -0.01516 0.00002 0.00000 0.00170 0.00170 -0.01346 D58 -0.00574 -0.00000 0.00000 0.00037 0.00037 -0.00537 D59 3.12501 0.00009 0.00000 0.00295 0.00295 3.12796 D60 -3.13244 0.00006 0.00000 0.00036 0.00036 -3.13208 D61 0.00826 0.00007 0.00000 0.00058 0.00058 0.00884 D62 0.01057 -0.00001 0.00000 -0.00089 -0.00089 0.00968 D63 -3.13191 0.00000 0.00000 -0.00067 -0.00067 -3.13258 D64 -0.00131 0.00001 0.00000 -0.00045 -0.00045 -0.00177 D65 3.13886 0.00006 0.00000 0.00059 0.00059 3.13945 D66 -3.13216 -0.00008 0.00000 -0.00302 -0.00302 -3.13518 D67 0.00801 -0.00003 0.00000 -0.00198 -0.00198 0.00603 D68 0.00376 -0.00000 0.00000 0.00104 0.00104 0.00480 D69 3.14014 -0.00000 0.00000 -0.00026 -0.00026 3.13987 D70 -3.13638 -0.00006 0.00000 -0.00002 -0.00002 -3.13640 D71 -0.00001 -0.00005 0.00000 -0.00132 -0.00132 -0.00133 D72 0.00095 -0.00001 0.00000 -0.00156 -0.00156 -0.00060 D73 3.13401 0.00000 0.00000 0.00010 0.00010 3.13411 D74 -3.13585 -0.00001 0.00000 -0.00036 -0.00036 -3.13621 D75 -0.00280 0.00000 0.00000 0.00131 0.00131 -0.00149 D76 0.01331 -0.00028 0.00000 0.00268 0.00268 0.01599 D77 -3.13335 -0.00028 0.00000 0.00142 0.00143 -3.13193 D78 -0.00833 0.00001 0.00000 0.00151 0.00151 -0.00682 D79 3.13415 0.00000 0.00000 0.00129 0.00129 3.13544 D80 -3.14122 0.00000 0.00000 -0.00019 -0.00019 -3.14141 D81 0.00126 -0.00001 0.00000 -0.00040 -0.00040 0.00085 D82 -3.11525 -0.00028 0.00000 -0.03698 -0.03698 3.13096 D83 -1.04149 -0.00036 0.00000 -0.03774 -0.03775 -1.07923 D84 1.09310 -0.00012 0.00000 -0.03504 -0.03503 1.05807 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.128537 0.001800 NO RMS Displacement 0.032182 0.001200 NO Predicted change in Energy=-3.089668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012255 0.032874 0.068445 2 6 0 0.047857 -0.019336 1.581375 3 6 0 1.343196 -0.027685 2.244477 4 6 0 2.501656 0.587719 1.706942 5 6 0 3.686351 0.642472 2.406747 6 6 0 3.765211 0.077423 3.685825 7 6 0 2.643065 -0.542799 4.252156 8 6 0 1.466476 -0.589365 3.541353 9 1 0 0.603163 -1.074011 3.982856 10 1 0 2.715062 -0.982136 5.236780 11 7 0 4.995939 0.126746 4.410178 12 8 0 5.979741 0.678191 3.888884 13 8 0 5.048691 -0.383460 5.544985 14 1 0 4.559970 1.112823 1.978417 15 1 0 2.467115 1.025130 0.717961 16 1 0 -0.597806 -0.815470 1.961567 17 6 0 -1.397314 0.142955 -0.481694 18 6 0 -2.312679 -0.900132 -0.352648 19 6 0 -3.609990 -0.801283 -0.850821 20 6 0 -4.013989 0.369251 -1.495679 21 6 0 -3.108097 1.422997 -1.636920 22 6 0 -1.819183 1.302269 -1.138033 23 1 0 -1.127136 2.128477 -1.261767 24 1 0 -3.426474 2.325554 -2.144618 25 8 0 -5.260014 0.572406 -2.022873 26 6 0 -6.224798 -0.469583 -1.893564 27 1 0 -7.130288 -0.095526 -2.365356 28 1 0 -5.896754 -1.378218 -2.404772 29 1 0 -6.427491 -0.692964 -0.843084 30 1 0 -4.288052 -1.634536 -0.731386 31 1 0 -2.013825 -1.818048 0.139757 32 1 0 0.567999 0.910304 -0.280348 33 8 0 0.676020 -1.153577 -0.452452 34 1 0 0.625203 -1.122690 -1.416979 35 1 0 -0.539915 1.062063 1.999061 36 8 0 -1.161009 2.177541 2.461191 37 1 0 -1.747000 2.451071 1.744661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 C 2.551507 1.455224 0.000000 4 C 3.031442 2.530892 1.417638 0.000000 5 C 4.397528 3.789178 2.442503 1.377037 0.000000 6 C 5.212687 4.272797 2.820406 2.402697 1.400550 7 C 4.975541 3.760610 2.446585 2.788582 2.428754 8 C 3.816154 2.485744 1.418650 2.412921 2.780755 9 H 4.110594 2.681010 2.159725 3.397854 3.864775 10 H 5.920059 4.626332 3.427371 3.869076 3.404679 11 N 6.610338 5.701489 4.249311 3.706944 2.448413 12 O 7.114989 6.402998 4.969898 4.106839 2.730868 13 O 7.451947 6.391489 4.975000 4.707564 3.571700 14 H 5.049355 4.668896 3.423329 2.141516 1.080697 15 H 2.726312 2.772941 2.168379 1.081945 2.117774 16 H 2.162354 1.093277 2.113795 3.411808 4.547283 17 C 1.517121 2.524106 3.869305 4.493318 5.868242 18 C 2.540303 3.176221 4.568550 5.443660 6.781022 19 C 3.829037 4.461710 5.891805 6.769319 8.119900 20 C 4.332467 5.110563 6.545666 7.263479 8.637061 21 C 3.818024 4.732631 6.081425 6.583952 7.945124 22 C 2.533992 3.553542 4.817757 5.222462 6.581163 23 H 2.731158 3.751955 4.800554 4.935108 6.231843 24 H 4.688164 5.608254 6.895769 7.279925 8.610458 25 O 5.697502 6.443156 7.884970 8.611345 9.983181 26 C 6.557650 7.184993 8.636734 9.499080 10.860949 27 H 7.546906 8.191963 9.646506 10.479731 11.845560 28 H 6.559296 7.285213 8.709554 9.555333 10.911911 29 H 6.544315 6.947080 8.388039 9.374031 10.706755 30 H 4.681093 5.172799 6.568766 7.548774 8.867004 31 H 2.745178 3.092598 4.347969 5.351014 6.609495 32 H 1.095623 2.144946 2.802765 2.791488 4.125086 33 O 1.455879 2.411959 2.997696 3.320849 4.523594 34 H 1.979272 3.246667 3.888548 4.025600 5.206468 35 H 2.256413 1.299754 2.189494 3.092165 4.266567 36 O 3.420728 2.657386 3.343804 4.063439 5.084909 37 H 3.428171 3.057955 3.992913 4.639459 5.764607 6 7 8 9 10 6 C 0.000000 7 C 1.401648 0.000000 8 C 2.397845 1.375417 0.000000 9 H 3.378250 2.125067 1.084028 0.000000 10 H 2.151961 1.080594 2.141894 2.457821 0.000000 11 N 1.428919 2.451382 3.704697 4.573937 2.667450 12 O 2.303540 3.571580 4.700748 5.655672 3.902773 13 O 2.305691 2.735659 4.109648 4.762334 2.428833 14 H 2.149172 3.403748 3.861336 4.945335 4.290626 15 H 3.375118 3.870387 3.402854 4.305840 4.950790 16 H 4.775588 3.977989 2.609234 2.365329 4.661533 17 C 6.635072 6.261331 4.992243 5.041341 7.132910 18 C 7.362447 6.774313 5.435240 5.227712 7.518419 19 C 8.703267 8.075140 6.716145 6.417902 8.780539 20 C 9.351422 8.842274 7.505073 7.308587 9.614176 21 C 8.796849 8.462945 7.196584 7.182645 9.324248 22 C 7.480328 7.236717 6.022498 6.143124 8.149609 23 H 7.254002 7.193989 6.097823 6.384038 8.165140 24 H 9.527250 9.272835 8.047855 8.083375 10.155999 25 O 10.690600 10.152750 8.806587 8.553147 10.895916 26 C 11.455526 10.789543 9.418511 9.028770 11.446642 27 H 12.464293 11.811433 10.442099 10.053034 12.470343 28 H 11.513810 10.860070 9.497149 9.118292 11.520138 29 H 11.180147 10.404760 9.030434 8.536100 10.983381 30 H 9.343319 8.606275 7.243153 6.816323 9.224329 31 H 7.040218 6.342296 5.019264 4.708676 7.002912 32 H 5.162013 5.192398 4.202578 4.702515 6.215296 33 O 5.308842 5.135724 4.110186 4.436620 6.046027 34 H 6.110526 6.045423 5.057393 5.400099 6.975656 35 H 4.727451 4.217035 3.021834 3.131275 5.025579 36 O 5.493438 5.007872 3.965626 4.000045 5.719386 37 H 6.307677 5.875667 4.774807 4.791554 6.625089 11 12 13 14 15 11 N 0.000000 12 O 1.242459 0.000000 13 O 1.245343 2.176379 0.000000 14 H 2.660052 2.419615 3.898477 0.000000 15 H 4.564484 4.744856 5.652329 2.444684 0.000000 16 H 6.178466 7.014962 6.701525 5.506473 3.785248 17 C 8.050115 8.591237 8.840190 6.517823 4.141403 18 C 8.783786 9.447006 9.446629 7.531212 5.263010 19 C 10.129232 10.798915 10.772820 8.855316 6.536670 20 C 10.775748 11.356213 11.500856 9.280894 6.880049 21 C 10.194266 10.661990 11.017088 8.483284 6.065208 22 C 8.866249 9.299600 9.729959 7.102234 4.679088 23 H 8.583119 8.896079 9.527987 6.623709 4.249157 24 H 10.896657 11.295744 11.759982 9.069367 6.679809 25 O 12.114756 12.700084 12.824022 10.617648 8.211312 26 C 12.884009 13.553776 13.506701 11.567517 9.198020 27 H 13.892539 14.546030 14.525286 12.529589 10.142626 28 H 12.936739 13.597428 13.564326 11.608647 9.245639 29 H 12.600137 13.349569 13.137960 11.486777 9.192537 30 H 10.757801 11.494484 11.319576 9.652901 7.403156 31 H 8.435373 9.175198 9.008533 7.428692 5.338240 32 H 6.497818 6.835445 7.462233 4.591172 2.148591 33 O 6.629185 7.094506 7.462076 5.111825 3.053629 34 H 7.390547 7.750253 8.281464 5.657616 3.544536 35 H 6.110154 6.798875 6.774631 5.100179 3.268763 36 O 6.775863 7.434827 7.391136 5.839203 4.186906 37 H 7.614111 8.212388 8.286040 6.451621 4.565762 16 17 18 19 20 16 H 0.000000 17 C 2.743596 0.000000 18 C 2.881589 1.393764 0.000000 19 C 4.121041 2.433880 1.393184 0.000000 20 C 5.002641 2.815379 2.410872 1.396141 0.000000 21 C 4.925587 2.428957 2.771096 2.411902 1.396771 22 C 3.947671 1.397413 2.389757 2.777483 2.411557 23 H 4.397374 2.150303 3.377052 3.862244 3.388732 24 H 5.893060 3.412703 3.854444 3.388908 2.143225 25 O 6.287937 4.180922 3.693887 2.446080 1.368132 26 C 6.829693 5.066870 4.226637 2.834530 2.397839 27 H 7.868539 6.039209 5.282777 3.896718 3.268590 28 H 6.889155 5.124174 4.157568 2.824342 2.724868 29 H 6.470418 5.111951 4.149111 2.819594 2.716464 30 H 4.641205 3.402674 2.141236 1.080899 2.162040 31 H 2.515804 2.147516 1.083673 2.136070 3.385201 32 H 3.059997 2.119392 3.403118 4.550886 4.771203 33 O 2.750352 2.445520 3.001086 4.318876 5.040189 34 H 3.606204 2.562653 3.132648 4.284937 4.873826 35 H 1.878799 2.781013 3.538847 4.584675 4.976181 36 O 3.086249 3.585519 4.326212 5.083338 5.202521 37 H 3.469580 3.225884 3.993653 4.559064 4.469117 21 22 23 24 25 21 C 0.000000 22 C 1.387358 0.000000 23 H 2.136035 1.084830 0.000000 24 H 1.083388 2.154927 2.470874 0.000000 25 O 2.345893 3.626977 4.481218 2.539727 0.000000 26 C 3.655346 4.808298 5.756321 3.963134 1.425928 27 H 4.360568 5.627432 6.496301 4.430416 2.015280 28 H 4.026538 5.041451 6.029313 4.459583 2.087155 29 H 4.015700 5.030354 6.019102 4.451016 2.087119 30 H 3.400117 3.858174 4.942970 4.292068 2.735551 31 H 3.854658 3.377427 4.280835 4.937953 4.574820 32 H 3.951813 2.566690 2.306645 4.629714 6.092315 33 O 4.728767 3.567526 3.831219 5.638992 6.378224 34 H 4.523983 3.454455 3.696602 5.369910 6.154367 35 H 4.466116 3.396407 3.480670 5.205642 6.220534 36 O 4.599457 3.762141 3.723435 5.134950 6.283719 37 H 3.787428 3.104010 3.086568 4.238263 5.483152 26 27 28 29 30 26 C 0.000000 27 H 1.087391 0.000000 28 H 1.092960 1.780016 0.000000 29 H 1.092928 1.779934 1.786091 0.000000 30 H 2.541408 3.621700 2.335346 2.340135 0.000000 31 H 4.866728 5.951543 4.663176 4.659639 2.442269 32 H 7.116786 8.038817 7.179383 7.198891 5.500989 33 O 7.082791 8.106610 6.860275 7.129140 4.995112 34 H 6.897549 7.880490 6.601284 7.089042 4.987193 35 H 7.058071 7.988815 7.351492 6.769155 5.364282 36 O 7.184227 8.005916 7.664744 6.847910 5.873915 37 H 6.466651 7.235826 7.007260 6.203900 5.411094 31 32 33 34 35 31 H 0.000000 32 H 3.779711 0.000000 33 O 2.833285 2.073860 0.000000 34 H 3.141881 2.329864 0.966358 0.000000 35 H 3.731550 2.538938 3.521004 4.219001 0.000000 36 O 4.699051 3.480142 4.791695 5.396506 1.357797 37 H 4.568620 3.440035 4.867424 5.328703 1.857719 36 37 36 O 0.000000 37 H 0.965205 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672297 0.852322 -0.325967 2 6 0 0.178649 -0.379703 -0.100229 3 6 0 1.626567 -0.237403 -0.131252 4 6 0 2.304340 0.951312 0.239253 5 6 0 3.678833 1.018514 0.289098 6 6 0 4.442426 -0.110223 -0.034037 7 6 0 3.810809 -1.304306 -0.407992 8 6 0 2.437109 -1.356419 -0.452801 9 1 0 1.954374 -2.281453 -0.746729 10 1 0 4.408129 -2.168154 -0.662274 11 7 0 5.868937 -0.039883 0.009879 12 8 0 6.409194 1.028961 0.340637 13 8 0 6.531998 -1.052370 -0.283549 14 1 0 4.177460 1.935123 0.570356 15 1 0 1.736134 1.838190 0.486626 16 1 0 -0.152585 -1.206584 -0.734111 17 6 0 -2.155523 0.578921 -0.161810 18 6 0 -2.848036 -0.238895 -1.052977 19 6 0 -4.208699 -0.497737 -0.902787 20 6 0 -4.905122 0.070193 0.165698 21 6 0 -4.227248 0.895287 1.066074 22 6 0 -2.873115 1.144340 0.895605 23 1 0 -2.363982 1.792237 1.601203 24 1 0 -4.775684 1.338131 1.888774 25 8 0 -6.239090 -0.115023 0.406546 26 6 0 -6.972981 -0.959043 -0.477934 27 1 0 -7.991884 -0.971856 -0.098338 28 1 0 -6.969111 -0.563256 -1.496708 29 1 0 -6.572025 -1.975766 -0.478248 30 1 0 -4.708375 -1.136219 -1.617635 31 1 0 -2.324201 -0.682904 -1.891309 32 1 0 -0.400067 1.623397 0.403227 33 8 0 -0.389943 1.373930 -1.655548 34 1 0 -0.956047 2.143929 -1.798636 35 1 0 -0.095206 -0.799212 1.099094 36 8 0 -0.373155 -1.265425 2.343684 37 1 0 -1.255802 -0.929975 2.543752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0653090 0.0967375 0.0961046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.4727902087 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.25D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.91D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.026539 0.000092 -0.000139 Ang= 3.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25212603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2581 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1857 1121. Error on total polarization charges = 0.02435 SCF Done: E(RB3LYP) = -1012.42304646 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075515 -0.000040515 -0.000062559 2 6 0.000298547 0.000044505 0.000050235 3 6 0.000029482 -0.000306935 0.000008298 4 6 0.000085822 0.000003476 0.000014572 5 6 -0.000207556 0.000017095 -0.000161372 6 6 0.001058992 0.000034415 0.000628300 7 6 -0.000045143 0.000008622 -0.000012083 8 6 -0.000010827 -0.000012334 0.000027661 9 1 -0.000002621 -0.000007291 0.000002011 10 1 0.000021679 -0.000004085 0.000005674 11 7 -0.001228831 -0.001006580 0.001383332 12 8 0.000318391 -0.000058538 0.000341058 13 8 0.000111683 0.001045458 -0.002196488 14 1 -0.000053175 -0.000013304 -0.000005488 15 1 -0.000004112 0.000003634 0.000002820 16 1 -0.000142792 0.000215960 -0.000022855 17 6 0.000018962 0.000087387 0.000041243 18 6 -0.000028717 -0.000023082 0.000048866 19 6 0.000003388 0.000008322 0.000016444 20 6 -0.000968533 0.000252508 -0.000581137 21 6 -0.000176516 -0.000059569 -0.000021306 22 6 0.000025784 0.000028301 -0.000025253 23 1 0.000014630 -0.000008290 -0.000009593 24 1 -0.000001533 -0.000000631 -0.000004698 25 8 0.001767929 0.000326267 0.000667172 26 6 -0.000524252 -0.000366543 -0.000052955 27 1 -0.000079065 -0.000089607 -0.000023684 28 1 -0.000034499 -0.000065164 -0.000001235 29 1 -0.000044395 -0.000031603 0.000007691 30 1 0.000036575 0.000009314 -0.000001151 31 1 0.000033141 -0.000040720 0.000010175 32 1 -0.000069887 -0.000004298 0.000021167 33 8 -0.000047189 0.000080907 -0.000099220 34 1 0.000009385 -0.000003669 0.000031416 35 1 -0.000340264 -0.000076444 -0.000194795 36 8 0.000060673 0.000503861 0.000132280 37 1 0.000039330 -0.000450831 0.000035455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196488 RMS 0.000409684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423326 RMS 0.000245379 Search for a saddle point. Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 -0.00491 0.00174 0.00220 0.00282 Eigenvalues --- 0.00327 0.00538 0.00806 0.00904 0.01243 Eigenvalues --- 0.01407 0.01621 0.01688 0.01719 0.01786 Eigenvalues --- 0.01874 0.01947 0.02004 0.02063 0.02145 Eigenvalues --- 0.02184 0.02335 0.02430 0.02533 0.02602 Eigenvalues --- 0.02678 0.02711 0.02753 0.02905 0.04409 Eigenvalues --- 0.04663 0.05234 0.05653 0.06157 0.07092 Eigenvalues --- 0.07392 0.08388 0.08417 0.08497 0.09081 Eigenvalues --- 0.10703 0.10716 0.11022 0.11061 0.11448 Eigenvalues --- 0.11808 0.11896 0.12514 0.12597 0.13792 Eigenvalues --- 0.14335 0.15230 0.15719 0.15963 0.16730 Eigenvalues --- 0.17093 0.17352 0.17460 0.17899 0.18266 Eigenvalues --- 0.19104 0.19335 0.19554 0.19736 0.20278 Eigenvalues --- 0.21003 0.21178 0.24377 0.24760 0.24992 Eigenvalues --- 0.27954 0.28057 0.29480 0.30187 0.31279 Eigenvalues --- 0.31536 0.32844 0.33071 0.33468 0.33528 Eigenvalues --- 0.33861 0.34666 0.35058 0.35120 0.35566 Eigenvalues --- 0.35802 0.36004 0.36037 0.36378 0.36493 Eigenvalues --- 0.37301 0.38555 0.39559 0.41142 0.41561 Eigenvalues --- 0.42607 0.43542 0.43595 0.44616 0.46016 Eigenvalues --- 0.48965 0.50583 0.51184 0.52052 0.52573 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69837 -0.66198 0.12261 -0.09219 0.08470 A11 D7 D19 D1 D20 1 0.05930 -0.05722 0.05645 -0.05338 0.05321 RFO step: Lambda0=2.590689607D-10 Lambda=-4.93994568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09089526 RMS(Int)= 0.02363183 Iteration 2 RMS(Cart)= 0.02342105 RMS(Int)= 0.00220511 Iteration 3 RMS(Cart)= 0.00221957 RMS(Int)= 0.00000856 Iteration 4 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.00005 0.00000 -0.00041 -0.00041 2.86111 R2 2.86694 -0.00007 0.00000 -0.00056 -0.00056 2.86638 R3 2.07043 -0.00005 0.00000 -0.00125 -0.00125 2.06918 R4 2.75121 -0.00005 0.00000 0.00353 0.00353 2.75475 R5 2.74997 0.00008 0.00000 0.00188 0.00188 2.75186 R6 2.06599 -0.00008 0.00000 -0.00192 -0.00192 2.06407 R7 2.45618 0.00008 0.00000 -0.00110 -0.00110 2.45508 R8 2.67895 0.00001 0.00000 0.00029 0.00029 2.67923 R9 2.68086 0.00002 0.00000 0.00013 0.00013 2.68099 R10 2.60222 -0.00005 0.00000 -0.00131 -0.00131 2.60092 R11 2.04458 -0.00000 0.00000 0.00011 0.00011 2.04469 R12 2.64666 0.00017 0.00000 0.00384 0.00384 2.65050 R13 2.04222 -0.00005 0.00000 -0.00063 -0.00063 2.04159 R14 2.64873 0.00005 0.00000 0.00308 0.00308 2.65181 R15 2.70027 -0.00093 0.00000 -0.02078 -0.02078 2.67949 R16 2.59916 0.00002 0.00000 -0.00034 -0.00034 2.59883 R17 2.04203 0.00001 0.00000 0.00018 0.00018 2.04221 R18 2.04852 0.00001 0.00000 0.00009 0.00009 2.04860 R19 2.34791 0.00008 0.00000 0.00880 0.00880 2.35670 R20 2.35336 -0.00242 0.00000 -0.03008 -0.03008 2.32328 R21 2.63383 0.00001 0.00000 0.00144 0.00145 2.63528 R22 2.64073 0.00002 0.00000 -0.00014 -0.00013 2.64060 R23 2.63274 -0.00005 0.00000 -0.00136 -0.00137 2.63137 R24 2.04784 0.00005 0.00000 0.00055 0.00055 2.04840 R25 2.63832 -0.00001 0.00000 0.00227 0.00226 2.64058 R26 2.04260 -0.00003 0.00000 -0.00004 -0.00004 2.04256 R27 2.63951 -0.00010 0.00000 0.00018 0.00018 2.63969 R28 2.58539 -0.00125 0.00000 -0.02550 -0.02550 2.55990 R29 2.62173 0.00006 0.00000 0.00093 0.00093 2.62266 R30 2.04731 0.00000 0.00000 0.00012 0.00012 2.04742 R31 2.05003 0.00000 0.00000 0.00016 0.00016 2.05019 R32 2.69461 0.00086 0.00000 0.02115 0.02115 2.71577 R33 2.05487 0.00005 0.00000 0.00020 0.00020 2.05507 R34 2.06540 0.00005 0.00000 0.00026 0.00026 2.06565 R35 2.06533 0.00002 0.00000 -0.00072 -0.00072 2.06461 R36 1.82615 -0.00003 0.00000 -0.00038 -0.00038 1.82578 R37 2.56587 0.00006 0.00000 0.00496 0.00496 2.57083 R38 1.82397 -0.00018 0.00000 -0.00082 -0.00082 1.82316 A1 1.96779 -0.00016 0.00000 0.00536 0.00536 1.97315 A2 1.91109 0.00002 0.00000 -0.00077 -0.00078 1.91030 A3 1.89511 0.00015 0.00000 0.00235 0.00236 1.89747 A4 1.87311 0.00007 0.00000 0.00157 0.00156 1.87467 A5 1.93156 -0.00004 0.00000 -0.00708 -0.00709 1.92448 A6 1.88334 -0.00003 0.00000 -0.00172 -0.00172 1.88162 A7 2.06735 0.00009 0.00000 0.00162 0.00162 2.06897 A8 1.93764 0.00003 0.00000 0.00420 0.00421 1.94185 A9 1.85642 -0.00021 0.00000 -0.00488 -0.00488 1.85154 A10 1.94234 -0.00007 0.00000 -0.00344 -0.00345 1.93889 A11 1.83472 0.00023 0.00000 0.00758 0.00758 1.84231 A12 1.79984 -0.00010 0.00000 -0.00621 -0.00621 1.79364 A13 2.15571 0.00003 0.00000 0.00016 0.00016 2.15587 A14 2.08999 -0.00001 0.00000 0.00106 0.00106 2.09105 A15 2.03475 -0.00002 0.00000 -0.00134 -0.00135 2.03340 A16 2.12657 0.00002 0.00000 0.00104 0.00104 2.12761 A17 2.08979 -0.00001 0.00000 -0.00040 -0.00040 2.08939 A18 2.06681 -0.00001 0.00000 -0.00063 -0.00063 2.06618 A19 2.09038 0.00006 0.00000 0.00313 0.00313 2.09351 A20 2.10756 -0.00006 0.00000 -0.00280 -0.00280 2.10475 A21 2.08524 0.00000 0.00000 -0.00032 -0.00032 2.08492 A22 2.09722 -0.00014 0.00000 -0.00676 -0.00675 2.09047 A23 2.09154 0.00035 0.00000 0.01217 0.01216 2.10371 A24 2.09440 -0.00022 0.00000 -0.00540 -0.00540 2.08900 A25 2.08407 0.00007 0.00000 0.00416 0.00417 2.08824 A26 2.08832 -0.00006 0.00000 -0.00278 -0.00278 2.08553 A27 2.11078 -0.00002 0.00000 -0.00138 -0.00138 2.10940 A28 2.13337 0.00000 0.00000 -0.00023 -0.00023 2.13314 A29 2.07159 -0.00000 0.00000 0.00032 0.00032 2.07191 A30 2.07822 -0.00000 0.00000 -0.00009 -0.00009 2.07813 A31 2.07673 0.00055 0.00000 0.00654 0.00654 2.08327 A32 2.07633 -0.00002 0.00000 0.00425 0.00425 2.08058 A33 2.13013 -0.00054 0.00000 -0.01079 -0.01079 2.11934 A34 2.12037 -0.00022 0.00000 -0.00066 -0.00071 2.11966 A35 2.10715 0.00019 0.00000 0.00189 0.00185 2.10899 A36 2.05567 0.00003 0.00000 -0.00123 -0.00126 2.05442 A37 2.12393 -0.00002 0.00000 0.00050 0.00051 2.12444 A38 2.08849 -0.00001 0.00000 0.00163 0.00163 2.09011 A39 2.07074 0.00002 0.00000 -0.00214 -0.00215 2.06859 A40 2.08760 -0.00001 0.00000 0.00151 0.00151 2.08911 A41 2.08281 -0.00002 0.00000 -0.00090 -0.00090 2.08191 A42 2.11277 0.00003 0.00000 -0.00061 -0.00061 2.11216 A43 2.08465 0.00005 0.00000 -0.00263 -0.00264 2.08202 A44 2.17247 0.00006 0.00000 0.00231 0.00231 2.17478 A45 2.02605 -0.00011 0.00000 0.00032 0.00032 2.02637 A46 2.09501 -0.00000 0.00000 0.00142 0.00142 2.09642 A47 2.07749 0.00000 0.00000 -0.00098 -0.00098 2.07651 A48 2.11067 0.00000 0.00000 -0.00042 -0.00042 2.11025 A49 2.11947 -0.00006 0.00000 0.00041 0.00043 2.11990 A50 2.08612 0.00002 0.00000 -0.00078 -0.00079 2.08534 A51 2.07759 0.00004 0.00000 0.00037 0.00036 2.07795 A52 2.06322 0.00039 0.00000 0.01081 0.01081 2.07403 A53 1.84699 0.00014 0.00000 0.00223 0.00223 1.84923 A54 1.94122 0.00004 0.00000 -0.00429 -0.00429 1.93694 A55 1.94121 0.00004 0.00000 0.00050 0.00050 1.94171 A56 1.91026 -0.00009 0.00000 0.00171 0.00172 1.91197 A57 1.91017 -0.00007 0.00000 -0.00082 -0.00083 1.90934 A58 1.91273 -0.00006 0.00000 0.00076 0.00075 1.91348 A59 1.88293 0.00002 0.00000 -0.00049 -0.00049 1.88244 A60 1.83161 -0.00063 0.00000 -0.02968 -0.02968 1.80193 A61 3.13308 0.00012 0.00000 -0.00072 -0.00072 3.13236 A62 3.16387 -0.00010 0.00000 -0.02054 -0.02054 3.14333 D1 -3.06512 -0.00013 0.00000 0.00585 0.00585 -3.05927 D2 0.93896 -0.00014 0.00000 0.00504 0.00504 0.94400 D3 -1.00691 0.00007 0.00000 0.01292 0.01292 -0.99399 D4 -0.98118 -0.00012 0.00000 0.01074 0.01074 -0.97044 D5 3.02291 -0.00013 0.00000 0.00993 0.00993 3.03284 D6 1.07704 0.00008 0.00000 0.01781 0.01781 1.09485 D7 1.07117 -0.00007 0.00000 0.00959 0.00959 1.08076 D8 -1.20793 -0.00008 0.00000 0.00878 0.00878 -1.19916 D9 3.12938 0.00013 0.00000 0.01666 0.01666 -3.13714 D10 -1.17276 -0.00002 0.00000 0.12192 0.12192 -1.05084 D11 1.96901 -0.00001 0.00000 0.13825 0.13826 2.10727 D12 3.00461 0.00000 0.00000 0.11855 0.11855 3.12316 D13 -0.13681 0.00001 0.00000 0.13488 0.13488 -0.00192 D14 0.95367 0.00003 0.00000 0.12358 0.12357 1.07723 D15 -2.18775 0.00004 0.00000 0.13990 0.13990 -2.04785 D16 3.11365 -0.00007 0.00000 0.03595 0.03595 -3.13358 D17 0.94507 0.00006 0.00000 0.03230 0.03231 0.97737 D18 -1.09959 0.00002 0.00000 0.03536 0.03536 -1.06424 D19 0.51597 -0.00003 0.00000 0.01018 0.01019 0.52616 D20 -2.70786 -0.00005 0.00000 0.00818 0.00819 -2.69967 D21 2.79295 0.00003 0.00000 0.01446 0.01446 2.80741 D22 -0.43088 0.00001 0.00000 0.01246 0.01246 -0.41843 D23 -1.55363 0.00001 0.00000 0.00969 0.00968 -1.54394 D24 1.50572 -0.00002 0.00000 0.00769 0.00768 1.51340 D25 0.41819 0.00007 0.00000 0.38069 0.38068 0.79887 D26 2.62910 0.00018 0.00000 0.37942 0.37941 3.00851 D27 -1.62206 0.00018 0.00000 0.37898 0.37899 -1.24307 D28 3.05866 -0.00003 0.00000 0.00084 0.00084 3.05950 D29 -0.08887 -0.00002 0.00000 0.00422 0.00422 -0.08465 D30 -0.00309 -0.00001 0.00000 0.00268 0.00268 -0.00041 D31 3.13256 0.00001 0.00000 0.00606 0.00606 3.13862 D32 -3.06221 0.00003 0.00000 -0.00030 -0.00030 -3.06252 D33 0.08316 0.00002 0.00000 -0.00087 -0.00087 0.08229 D34 0.00272 0.00001 0.00000 -0.00211 -0.00211 0.00061 D35 -3.13510 -0.00000 0.00000 -0.00268 -0.00268 -3.13778 D36 0.00139 0.00000 0.00000 -0.00124 -0.00123 0.00015 D37 3.13755 0.00001 0.00000 0.00072 0.00072 3.13827 D38 -3.13434 -0.00001 0.00000 -0.00457 -0.00457 -3.13891 D39 0.00183 -0.00001 0.00000 -0.00261 -0.00261 -0.00079 D40 0.00086 0.00001 0.00000 -0.00092 -0.00092 -0.00006 D41 3.13542 0.00001 0.00000 0.00082 0.00083 3.13625 D42 -3.13538 -0.00000 0.00000 -0.00284 -0.00284 -3.13822 D43 -0.00082 0.00000 0.00000 -0.00110 -0.00109 -0.00191 D44 -0.00123 -0.00001 0.00000 0.00148 0.00148 0.00024 D45 3.13418 -0.00000 0.00000 0.00148 0.00147 3.13566 D46 -3.13578 -0.00001 0.00000 -0.00033 -0.00033 -3.13611 D47 -0.00036 -0.00001 0.00000 -0.00034 -0.00033 -0.00069 D48 0.00387 -0.00000 0.00000 -0.01059 -0.01059 -0.00672 D49 -3.13876 0.00000 0.00000 -0.01147 -0.01147 3.13295 D50 3.13844 0.00000 0.00000 -0.00886 -0.00886 3.12959 D51 -0.00419 0.00001 0.00000 -0.00974 -0.00973 -0.01392 D52 -0.00062 -0.00000 0.00000 0.00009 0.00009 -0.00053 D53 3.13718 0.00001 0.00000 0.00066 0.00066 3.13784 D54 -3.13596 -0.00001 0.00000 0.00010 0.00010 -3.13586 D55 0.00184 0.00001 0.00000 0.00067 0.00067 0.00251 D56 3.13639 0.00001 0.00000 0.01568 0.01566 -3.13113 D57 -0.01346 -0.00000 0.00000 0.01418 0.01417 0.00070 D58 -0.00537 0.00000 0.00000 -0.00018 -0.00018 -0.00555 D59 3.12796 -0.00001 0.00000 -0.00168 -0.00168 3.12628 D60 -3.13208 -0.00000 0.00000 -0.01458 -0.01459 3.13651 D61 0.00884 0.00000 0.00000 -0.01595 -0.01596 -0.00712 D62 0.00968 0.00001 0.00000 0.00116 0.00115 0.01083 D63 -3.13258 0.00001 0.00000 -0.00022 -0.00021 -3.13280 D64 -0.00177 -0.00001 0.00000 -0.00252 -0.00253 -0.00429 D65 3.13945 -0.00001 0.00000 -0.00377 -0.00377 3.13568 D66 -3.13518 0.00000 0.00000 -0.00106 -0.00107 -3.13624 D67 0.00603 0.00001 0.00000 -0.00230 -0.00230 0.00373 D68 0.00480 0.00001 0.00000 0.00424 0.00424 0.00904 D69 3.13987 0.00001 0.00000 0.00336 0.00336 -3.13996 D70 -3.13640 0.00000 0.00000 0.00550 0.00550 -3.13090 D71 -0.00133 0.00001 0.00000 0.00462 0.00462 0.00329 D72 -0.00060 0.00001 0.00000 -0.00330 -0.00330 -0.00390 D73 3.13411 -0.00001 0.00000 -0.00034 -0.00033 3.13378 D74 -3.13621 -0.00000 0.00000 -0.00250 -0.00250 -3.13871 D75 -0.00149 -0.00001 0.00000 0.00046 0.00046 -0.00103 D76 0.01599 -0.00007 0.00000 0.00460 0.00460 0.02059 D77 -3.13193 -0.00006 0.00000 0.00374 0.00374 -3.12819 D78 -0.00682 -0.00001 0.00000 0.00058 0.00059 -0.00623 D79 3.13544 -0.00002 0.00000 0.00195 0.00195 3.13739 D80 -3.14141 -0.00000 0.00000 -0.00244 -0.00243 3.13935 D81 0.00085 -0.00000 0.00000 -0.00107 -0.00107 -0.00022 D82 3.13096 0.00004 0.00000 -0.07711 -0.07711 3.05384 D83 -1.07923 0.00004 0.00000 -0.07602 -0.07602 -1.15526 D84 1.05807 0.00002 0.00000 -0.07773 -0.07773 0.98034 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.518052 0.001800 NO RMS Displacement 0.102144 0.001200 NO Predicted change in Energy=-1.706730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020120 0.056988 0.064159 2 6 0 0.057523 -0.031300 1.575152 3 6 0 1.352999 -0.032516 2.240222 4 6 0 2.497959 0.626534 1.725587 5 6 0 3.680679 0.684396 2.427123 6 6 0 3.776495 0.080042 3.689192 7 6 0 2.664052 -0.581656 4.231240 8 6 0 1.488699 -0.631793 3.518979 9 1 0 0.636239 -1.148458 3.945110 10 1 0 2.744610 -1.050475 5.201607 11 7 0 4.990786 0.126541 4.419837 12 8 0 5.979407 0.705097 3.926689 13 8 0 5.044941 -0.403433 5.527848 14 1 0 4.541253 1.189754 2.013343 15 1 0 2.452990 1.099178 0.753312 16 1 0 -0.572354 -0.845652 1.940010 17 6 0 -1.387864 0.163343 -0.489938 18 6 0 -2.335463 -0.834807 -0.265294 19 6 0 -3.625838 -0.748854 -0.781522 20 6 0 -3.994554 0.364015 -1.541865 21 6 0 -3.055296 1.369912 -1.781018 22 6 0 -1.772396 1.262264 -1.262645 23 1 0 -1.055443 2.051660 -1.462309 24 1 0 -3.344481 2.227014 -2.377351 25 8 0 -5.219776 0.550371 -2.088812 26 6 0 -6.236396 -0.440586 -1.865638 27 1 0 -7.144496 -0.043168 -2.312917 28 1 0 -5.974301 -1.385700 -2.348260 29 1 0 -6.400190 -0.606471 -0.798255 30 1 0 -4.327202 -1.548087 -0.587588 31 1 0 -2.068335 -1.708810 0.317581 32 1 0 0.568940 0.946259 -0.262847 33 8 0 0.693681 -1.111264 -0.489496 34 1 0 0.669008 -1.038711 -1.452611 35 1 0 -0.557840 1.025868 2.012842 36 8 0 -1.194582 2.133021 2.481376 37 1 0 -1.990422 2.176930 1.937780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514032 0.000000 3 C 2.553395 1.456221 0.000000 4 C 3.037172 2.532016 1.417790 0.000000 5 C 4.401924 3.790163 2.442742 1.376346 0.000000 6 C 5.220321 4.279289 2.825865 2.406045 1.402584 7 C 4.976224 3.761873 2.446338 2.786684 2.427191 8 C 3.816664 2.487432 1.418720 2.412104 2.780158 9 H 4.110289 2.683217 2.160026 3.397481 3.864227 10 H 5.919687 4.627130 3.426751 3.867287 3.403492 11 N 6.609409 5.696862 4.243762 3.704479 2.449182 12 O 7.131079 6.414103 4.979146 4.119649 2.744682 13 O 7.437251 6.374686 4.957469 4.690963 3.557959 14 H 5.052042 4.667636 3.422044 2.138942 1.080366 15 H 2.734950 2.773385 2.168320 1.082004 2.116815 16 H 2.164393 1.092261 2.111469 3.411763 4.546054 17 C 1.516823 2.528166 3.873560 4.496967 5.871189 18 C 2.540198 3.123979 4.530567 5.427807 6.763952 19 C 3.828520 4.431247 5.867956 6.758564 8.107700 20 C 4.334881 5.127514 6.561841 7.273094 8.646659 21 C 3.819245 4.787161 6.129457 6.609654 7.971935 22 C 2.534998 3.615937 4.869767 5.250678 6.609413 23 H 2.732336 3.847543 4.883966 4.982001 6.279168 24 H 4.689405 5.682947 6.963747 7.316402 8.649596 25 O 5.686407 6.450803 7.891873 8.609232 9.981469 26 C 6.566253 7.184703 8.638491 9.503925 10.864702 27 H 7.549321 8.184516 9.640467 10.475445 11.839837 28 H 6.620740 7.321917 8.750692 9.613767 10.968511 29 H 6.511860 6.904052 8.347078 9.330977 10.662707 30 H 4.679770 5.118974 6.523661 7.527455 8.842998 31 H 2.746618 2.985766 4.267557 5.318586 6.574859 32 H 1.094961 2.143690 2.799661 2.788765 4.121581 33 O 1.457749 2.415324 3.008282 3.343943 4.544581 34 H 1.980456 3.249021 3.888096 4.027288 5.204959 35 H 2.251695 1.299172 2.196175 3.095140 4.272385 36 O 3.410037 2.659566 3.352294 4.059012 5.086219 37 H 3.470862 3.033456 4.018903 4.753348 5.884598 6 7 8 9 10 6 C 0.000000 7 C 1.403278 0.000000 8 C 2.402018 1.375240 0.000000 9 H 3.381703 2.124891 1.084075 0.000000 10 H 2.151803 1.080691 2.140992 2.456342 0.000000 11 N 1.417923 2.439426 3.694757 4.562134 2.653646 12 O 2.302156 3.569323 4.703187 5.655568 3.895043 13 O 2.285467 2.716907 4.090790 4.743076 2.411767 14 H 2.150531 3.403064 3.860448 4.944501 4.290872 15 H 3.377824 3.868557 3.402209 4.305812 4.949078 16 H 4.777974 3.974135 2.605152 2.360681 4.656417 17 C 6.643995 6.265985 4.997826 5.048511 7.137533 18 C 7.336957 6.728897 5.383879 5.163031 7.465967 19 C 8.687283 8.044779 6.683300 6.376993 8.744794 20 C 9.371969 8.863412 7.527937 7.337487 9.638026 21 C 8.846487 8.524483 7.262553 7.263481 9.394373 22 C 7.530507 7.298280 6.089837 6.223649 8.218191 23 H 7.332998 7.292839 6.203774 6.507128 8.274746 24 H 9.597954 9.362936 8.142426 8.198381 10.259608 25 O 10.702310 10.167561 8.823178 8.578295 10.915327 26 C 11.462337 10.789337 9.418479 9.027678 11.444491 27 H 12.462285 11.803541 10.435015 10.046114 12.461026 28 H 11.561888 10.888409 9.523090 9.130281 11.538296 29 H 11.143312 10.366143 8.992982 8.503211 10.946363 30 H 9.306533 8.545919 7.178314 6.733558 9.152755 31 H 6.980673 6.243612 4.905243 4.559351 6.888509 32 H 5.163076 5.188529 4.199811 4.700985 6.211340 33 O 5.327699 5.142780 4.114585 4.435133 6.049682 34 H 6.111155 6.041131 5.055114 5.398936 6.970429 35 H 4.742488 4.229186 3.033910 3.144388 5.038412 36 O 5.512273 5.031953 3.990089 4.032682 5.749047 37 H 6.381357 5.876554 4.742720 4.689021 6.594637 11 12 13 14 15 11 N 0.000000 12 O 1.247114 0.000000 13 O 1.229427 2.160040 0.000000 14 H 2.669029 2.442145 3.891489 0.000000 15 H 4.563972 4.760383 5.636687 2.440640 0.000000 16 H 6.167919 7.019778 6.679980 5.504292 3.787257 17 C 8.049498 8.606787 8.827001 6.517236 4.144106 18 C 8.749204 9.438278 9.392387 7.521985 5.263757 19 C 10.102805 10.795461 10.728927 8.847082 6.536290 20 C 10.785853 11.379865 11.501404 9.283392 6.883250 21 C 10.234061 10.707276 11.053421 8.493362 6.069377 22 C 8.906239 9.345056 9.765317 7.113334 4.684503 23 H 8.652318 8.963462 9.597107 6.644249 4.257382 24 H 10.958578 11.357466 11.823443 9.085092 6.684589 25 O 12.116011 12.713454 12.817475 10.607270 8.200622 26 C 12.879380 13.567958 13.488275 11.569884 9.205172 27 H 13.878899 14.550925 14.497922 12.521715 10.139943 28 H 12.974095 13.661536 13.580192 11.671908 9.317382 29 H 12.550702 13.315395 13.078678 11.438824 9.148519 30 H 10.709976 11.475266 11.249260 9.638989 7.401150 31 H 8.368286 9.144330 8.913450 7.413767 5.340135 32 H 6.492472 6.847155 7.442338 4.584714 2.146068 33 O 6.640694 7.123255 7.459417 5.134462 3.086388 34 H 7.383849 7.757453 8.263121 5.654483 3.552359 35 H 6.114709 6.819187 6.766780 5.101726 3.264489 36 O 6.785453 7.456140 7.392309 5.831690 4.166511 37 H 7.687780 8.345072 8.309223 6.606285 4.723179 16 17 18 19 20 16 H 0.000000 17 C 2.754591 0.000000 18 C 2.823480 1.394529 0.000000 19 C 4.091439 2.434267 1.392461 0.000000 20 C 5.029732 2.818094 2.412342 1.397337 0.000000 21 C 4.991971 2.429615 2.770626 2.411158 1.396865 22 C 4.017512 1.397343 2.389447 2.776926 2.413048 23 H 4.494838 2.149826 3.376831 3.861772 3.390111 24 H 5.980432 3.413124 3.854043 3.388453 2.142754 25 O 6.307045 4.170101 3.682825 2.436725 1.354639 26 C 6.835818 5.075977 4.234830 2.843474 2.403760 27 H 7.869207 6.041913 5.286421 3.901809 3.268402 28 H 6.918233 5.185393 4.228874 2.894049 2.762458 29 H 6.443522 5.080461 4.105873 2.778053 2.698496 30 H 4.580508 3.402681 2.140016 1.080877 2.162738 31 H 2.369658 2.149438 1.083966 2.134329 3.385921 32 H 3.060404 2.119813 3.407016 4.553965 4.774974 33 O 2.752434 2.440790 3.049985 4.344522 5.026279 34 H 3.617752 2.569513 3.236996 4.356614 4.870772 35 H 1.872992 2.774310 3.436853 4.513394 4.988487 36 O 3.090750 3.570111 4.201643 4.986252 5.211113 37 H 3.338700 3.211140 3.747418 4.316178 4.405807 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 H 2.136765 1.084912 0.000000 24 H 1.083449 2.155171 2.471385 0.000000 25 O 2.334815 3.615767 4.470799 2.532018 0.000000 26 C 3.661211 4.815661 5.763353 3.967506 1.437121 27 H 4.359045 5.627315 6.495260 4.426962 2.026588 28 H 4.054104 5.083924 6.065931 4.468613 2.094038 29 H 4.007522 5.012415 6.006076 4.456404 2.096950 30 H 3.399521 3.857565 4.942441 4.291897 2.730181 31 H 3.854444 3.378161 4.281950 4.937804 4.563574 32 H 3.952140 2.565406 2.302008 4.628858 6.082771 33 O 4.677510 3.508979 3.742979 5.569098 6.347269 34 H 4.447444 3.360212 3.538958 5.256253 6.132513 35 H 4.555110 3.501406 3.657394 5.336845 6.227625 36 O 4.713024 3.887130 3.946977 5.313955 6.292343 37 H 3.951543 3.335696 3.528524 4.522868 5.411826 26 27 28 29 30 26 C 0.000000 27 H 1.087496 0.000000 28 H 1.093096 1.781291 0.000000 29 H 1.092545 1.779186 1.786364 0.000000 30 H 2.550488 3.630246 2.416459 2.286548 0.000000 31 H 4.873147 5.954938 4.740008 4.607082 2.438779 32 H 7.127753 8.042316 7.252654 7.160056 5.504491 33 O 7.097150 8.118049 6.927648 7.118508 5.040804 34 H 6.943554 7.923514 6.712388 7.112565 5.096062 35 H 7.031293 7.952299 7.360226 6.685795 5.253149 36 O 7.137217 7.944968 7.651961 6.734920 5.725592 37 H 6.272612 7.040009 6.850822 5.888910 5.070875 31 32 33 34 35 31 H 0.000000 32 H 3.787018 0.000000 33 O 2.938906 2.073724 0.000000 34 H 3.328012 2.316389 0.966159 0.000000 35 H 3.554430 2.540616 3.520700 4.216279 0.000000 36 O 4.495011 3.471192 4.787171 5.386010 1.360424 37 H 4.210711 3.592720 4.889611 5.376584 1.839258 36 37 36 O 0.000000 37 H 0.964772 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.671284 0.832201 -0.358724 2 6 0 0.183996 -0.387615 -0.088839 3 6 0 1.632626 -0.242752 -0.121443 4 6 0 2.307517 0.956233 0.220739 5 6 0 3.681044 1.029130 0.270077 6 6 0 4.453393 -0.104273 -0.023381 7 6 0 3.820723 -1.308972 -0.366340 8 6 0 2.447473 -1.367220 -0.411897 9 1 0 1.968594 -2.301714 -0.681365 10 1 0 4.420364 -2.177958 -0.596963 11 7 0 5.869335 -0.041388 0.017357 12 8 0 6.425424 1.035756 0.310305 13 8 0 6.522274 -1.051995 -0.235301 14 1 0 4.173538 1.954791 0.530443 15 1 0 1.736650 1.846500 0.449362 16 1 0 -0.139488 -1.239309 -0.691341 17 6 0 -2.154544 0.568489 -0.182235 18 6 0 -2.819510 -0.388641 -0.948025 19 6 0 -4.183375 -0.626783 -0.799342 20 6 0 -4.914842 0.102292 0.141910 21 6 0 -4.264831 1.068877 0.912903 22 6 0 -2.905908 1.295302 0.744998 23 1 0 -2.419224 2.052909 1.350147 24 1 0 -4.838405 1.636289 1.636034 25 8 0 -6.241537 -0.048874 0.370111 26 6 0 -6.965229 -1.039034 -0.379004 27 1 0 -7.973236 -1.044856 0.029084 28 1 0 -7.001616 -0.777868 -1.439818 29 1 0 -6.519799 -2.029512 -0.259845 30 1 0 -4.660040 -1.374354 -1.417585 31 1 0 -2.271641 -0.961538 -1.687357 32 1 0 -0.395681 1.631884 0.336610 33 8 0 -0.399753 1.303996 -1.711023 34 1 0 -0.945728 2.085630 -1.867300 35 1 0 -0.101120 -0.766711 1.120641 36 8 0 -0.387717 -1.167841 2.388596 37 1 0 -1.351526 -1.136205 2.417880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0670709 0.0968018 0.0958052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.5281666395 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.03D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999503 0.031512 0.000538 -0.000325 Ang= 3.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1998 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2336 2209. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42245031 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300158 -0.000052995 0.000101683 2 6 0.000572287 0.000200309 0.000093588 3 6 -0.000544805 0.000115931 -0.000173442 4 6 -0.000381563 -0.000104947 -0.000108338 5 6 0.001161871 -0.000149432 0.001012427 6 6 -0.006280251 -0.000223800 -0.003934808 7 6 0.000110202 0.000113514 0.000051865 8 6 0.000058215 0.000155118 -0.000127268 9 1 0.000051545 -0.000043268 -0.000036856 10 1 -0.000119551 -0.000030752 -0.000069944 11 7 0.007023789 0.006943355 -0.008878335 12 8 -0.001734676 0.000627637 -0.002468815 13 8 -0.000535030 -0.007380100 0.014300799 14 1 0.000355985 0.000111493 0.000015052 15 1 0.000060978 -0.000085612 -0.000044190 16 1 -0.000230778 -0.000361890 -0.000040598 17 6 -0.000137230 -0.000180033 0.000266603 18 6 0.000078663 -0.000017454 -0.000305930 19 6 0.000233015 -0.000145483 0.000130107 20 6 0.005803293 -0.001826853 0.002367730 21 6 0.000830994 0.000379113 0.000187283 22 6 -0.000160607 -0.000078041 0.000127543 23 1 -0.000075746 0.000049699 0.000073744 24 1 0.000004022 -0.000001308 0.000016076 25 8 -0.011205110 -0.001579573 -0.002129012 26 6 0.003281979 0.002083252 -0.000268465 27 1 0.000710696 0.000337081 -0.000319883 28 1 0.000401702 0.000302823 0.000288614 29 1 0.000182209 0.000551681 -0.000184616 30 1 -0.000125142 -0.000040971 -0.000053682 31 1 -0.000095800 0.000089354 -0.000147703 32 1 -0.000053385 0.000199203 -0.000150220 33 8 0.000672709 -0.000122419 0.000408885 34 1 -0.000224105 -0.000079552 -0.000122172 35 1 0.000947279 0.000402199 0.000388946 36 8 -0.000010632 -0.000651984 -0.000106477 37 1 -0.000326865 0.000494707 -0.000160192 ------------------------------------------------------------------- Cartesian Forces: Max 0.014300799 RMS 0.002510957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016045850 RMS 0.001516122 Search for a saddle point. Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08009 -0.00129 0.00080 0.00194 0.00274 Eigenvalues --- 0.00293 0.00526 0.00806 0.00952 0.01242 Eigenvalues --- 0.01407 0.01618 0.01689 0.01721 0.01786 Eigenvalues --- 0.01872 0.01943 0.02004 0.02061 0.02145 Eigenvalues --- 0.02186 0.02335 0.02431 0.02533 0.02602 Eigenvalues --- 0.02679 0.02711 0.02753 0.02905 0.04370 Eigenvalues --- 0.04663 0.05204 0.05601 0.06153 0.07093 Eigenvalues --- 0.07390 0.08320 0.08417 0.08496 0.09044 Eigenvalues --- 0.10703 0.10718 0.11024 0.11074 0.11476 Eigenvalues --- 0.11808 0.11896 0.12515 0.12597 0.13820 Eigenvalues --- 0.14337 0.15220 0.15722 0.16139 0.16732 Eigenvalues --- 0.17114 0.17364 0.17472 0.17908 0.18268 Eigenvalues --- 0.19110 0.19335 0.19573 0.19738 0.20282 Eigenvalues --- 0.21003 0.21189 0.24451 0.24769 0.24998 Eigenvalues --- 0.27954 0.28252 0.29545 0.30309 0.31304 Eigenvalues --- 0.31577 0.32854 0.33105 0.33468 0.33527 Eigenvalues --- 0.33864 0.34676 0.35059 0.35143 0.35567 Eigenvalues --- 0.35802 0.36005 0.36037 0.36379 0.36519 Eigenvalues --- 0.37303 0.39289 0.39837 0.41142 0.41581 Eigenvalues --- 0.42609 0.43542 0.43603 0.44616 0.46018 Eigenvalues --- 0.49003 0.50614 0.51184 0.52549 0.52737 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69837 -0.66193 0.12333 -0.09148 0.08464 D7 A11 D19 D1 D4 1 -0.05913 0.05799 0.05565 -0.05521 -0.05369 RFO step: Lambda0=8.090887329D-07 Lambda=-1.62457717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11849245 RMS(Int)= 0.02163797 Iteration 2 RMS(Cart)= 0.06673619 RMS(Int)= 0.00329311 Iteration 3 RMS(Cart)= 0.00563172 RMS(Int)= 0.00009217 Iteration 4 RMS(Cart)= 0.00003362 RMS(Int)= 0.00009130 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86111 -0.00029 0.00000 0.00044 0.00044 2.86155 R2 2.86638 0.00023 0.00000 0.00108 0.00108 2.86746 R3 2.06918 0.00018 0.00000 -0.00065 -0.00065 2.06852 R4 2.75475 0.00026 0.00000 0.00001 0.00001 2.75475 R5 2.75186 -0.00090 0.00000 -0.00744 -0.00744 2.74442 R6 2.06407 0.00039 0.00000 0.00214 0.00214 2.06622 R7 2.45508 -0.00005 0.00000 -0.00464 -0.00464 2.45044 R8 2.67923 -0.00008 0.00000 0.00058 0.00058 2.67981 R9 2.68099 -0.00011 0.00000 0.00088 0.00088 2.68187 R10 2.60092 0.00014 0.00000 0.00078 0.00078 2.60169 R11 2.04469 0.00000 0.00000 0.00024 0.00024 2.04493 R12 2.65050 -0.00111 0.00000 -0.00634 -0.00633 2.64417 R13 2.04159 0.00033 0.00000 0.00122 0.00122 2.04281 R14 2.65181 -0.00026 0.00000 -0.00496 -0.00496 2.64685 R15 2.67949 0.00560 0.00000 0.03303 0.03303 2.71251 R16 2.59883 -0.00014 0.00000 0.00017 0.00017 2.59900 R17 2.04221 -0.00006 0.00000 -0.00023 -0.00023 2.04198 R18 2.04860 -0.00003 0.00000 -0.00015 -0.00015 2.04845 R19 2.35670 -0.00011 0.00000 -0.01346 -0.01346 2.34324 R20 2.32328 0.01605 0.00000 0.05843 0.05843 2.38171 R21 2.63528 -0.00002 0.00000 0.00003 0.00001 2.63529 R22 2.64060 -0.00007 0.00000 -0.00077 -0.00080 2.63980 R23 2.63137 0.00008 0.00000 -0.00008 -0.00008 2.63129 R24 2.04840 -0.00017 0.00000 -0.00036 -0.00036 2.04804 R25 2.64058 0.00021 0.00000 -0.00221 -0.00218 2.63840 R26 2.04256 0.00010 0.00000 -0.00023 -0.00023 2.04233 R27 2.63969 0.00059 0.00000 -0.00130 -0.00128 2.63841 R28 2.55990 0.00728 0.00000 0.04410 0.04410 2.60399 R29 2.62266 -0.00020 0.00000 0.00018 0.00017 2.62283 R30 2.04742 -0.00001 0.00000 -0.00012 -0.00012 2.04731 R31 2.05019 -0.00003 0.00000 -0.00033 -0.00033 2.04986 R32 2.71577 -0.00557 0.00000 -0.03642 -0.03642 2.67934 R33 2.05507 -0.00034 0.00000 -0.00055 -0.00055 2.05452 R34 2.06565 -0.00029 0.00000 0.00078 0.00078 2.06643 R35 2.06461 -0.00029 0.00000 -0.00076 -0.00076 2.06385 R36 1.82578 0.00012 0.00000 0.00033 0.00033 1.82611 R37 2.57083 -0.00006 0.00000 -0.00291 -0.00291 2.56792 R38 1.82316 0.00038 0.00000 0.00032 0.00032 1.82348 A1 1.97315 0.00026 0.00000 0.00177 0.00176 1.97492 A2 1.91030 -0.00002 0.00000 0.00183 0.00182 1.91212 A3 1.89747 -0.00038 0.00000 -0.00527 -0.00527 1.89220 A4 1.87467 -0.00022 0.00000 0.00216 0.00215 1.87682 A5 1.92448 0.00028 0.00000 -0.00064 -0.00064 1.92384 A6 1.88162 0.00007 0.00000 0.00024 0.00025 1.88187 A7 2.06897 -0.00005 0.00000 0.00558 0.00595 2.07491 A8 1.94185 -0.00010 0.00000 -0.01392 -0.01404 1.92781 A9 1.85154 0.00014 0.00000 -0.03144 -0.03163 1.81991 A10 1.93889 0.00012 0.00000 -0.00352 -0.00381 1.93508 A11 1.84231 -0.00025 0.00000 0.03978 0.03978 1.88208 A12 1.79364 0.00017 0.00000 0.00574 0.00531 1.79894 A13 2.15587 -0.00014 0.00000 0.00067 0.00068 2.15654 A14 2.09105 -0.00000 0.00000 -0.00187 -0.00187 2.08918 A15 2.03340 0.00014 0.00000 0.00130 0.00129 2.03469 A16 2.12761 -0.00015 0.00000 -0.00129 -0.00130 2.12631 A17 2.08939 0.00011 0.00000 0.00135 0.00135 2.09074 A18 2.06618 0.00005 0.00000 -0.00004 -0.00004 2.06614 A19 2.09351 -0.00029 0.00000 -0.00498 -0.00498 2.08853 A20 2.10475 0.00032 0.00000 0.00532 0.00532 2.11007 A21 2.08492 -0.00003 0.00000 -0.00033 -0.00034 2.08458 A22 2.09047 0.00080 0.00000 0.01133 0.01134 2.10181 A23 2.10371 -0.00240 0.00000 -0.02449 -0.02449 2.07921 A24 2.08900 0.00160 0.00000 0.01315 0.01314 2.10214 A25 2.08824 -0.00044 0.00000 -0.00720 -0.00720 2.08103 A26 2.08553 0.00035 0.00000 0.00505 0.00505 2.09058 A27 2.10940 0.00009 0.00000 0.00213 0.00212 2.11152 A28 2.13314 -0.00005 0.00000 0.00084 0.00084 2.13398 A29 2.07191 0.00003 0.00000 -0.00064 -0.00064 2.07128 A30 2.07813 0.00002 0.00000 -0.00021 -0.00020 2.07792 A31 2.08327 -0.00381 0.00000 -0.01434 -0.01435 2.06892 A32 2.08058 0.00036 0.00000 -0.00567 -0.00567 2.07491 A33 2.11934 0.00345 0.00000 0.02002 0.02002 2.13935 A34 2.11966 0.00063 0.00000 -0.00254 -0.00254 2.11712 A35 2.10899 -0.00049 0.00000 0.00241 0.00242 2.11141 A36 2.05442 -0.00014 0.00000 0.00005 0.00003 2.05445 A37 2.12444 0.00011 0.00000 0.00053 0.00052 2.12497 A38 2.09011 0.00002 0.00000 0.00035 0.00032 2.09043 A39 2.06859 -0.00013 0.00000 -0.00098 -0.00101 2.06758 A40 2.08911 0.00011 0.00000 -0.00236 -0.00232 2.08679 A41 2.08191 0.00004 0.00000 0.00121 0.00115 2.08306 A42 2.11216 -0.00015 0.00000 0.00113 0.00106 2.11323 A43 2.08202 -0.00034 0.00000 0.00367 0.00357 2.08559 A44 2.17478 -0.00023 0.00000 -0.00376 -0.00398 2.17079 A45 2.02637 0.00057 0.00000 -0.00013 -0.00035 2.02601 A46 2.09642 0.00004 0.00000 -0.00227 -0.00222 2.09420 A47 2.07651 -0.00002 0.00000 0.00176 0.00173 2.07824 A48 2.11025 -0.00002 0.00000 0.00051 0.00048 2.11073 A49 2.11990 0.00022 0.00000 0.00028 0.00027 2.12017 A50 2.08534 -0.00007 0.00000 0.00021 0.00020 2.08553 A51 2.07795 -0.00015 0.00000 -0.00051 -0.00052 2.07743 A52 2.07403 -0.00194 0.00000 -0.01441 -0.01441 2.05962 A53 1.84923 -0.00090 0.00000 -0.00405 -0.00404 1.84518 A54 1.93694 -0.00026 0.00000 0.00667 0.00667 1.94360 A55 1.94171 -0.00044 0.00000 -0.00078 -0.00078 1.94093 A56 1.91197 0.00055 0.00000 -0.00571 -0.00570 1.90627 A57 1.90934 0.00059 0.00000 0.00473 0.00473 1.91408 A58 1.91348 0.00046 0.00000 -0.00102 -0.00102 1.91246 A59 1.88244 -0.00006 0.00000 0.00040 0.00040 1.88284 A60 1.80193 0.00077 0.00000 -0.05186 -0.05186 1.75006 A61 3.13236 0.00036 0.00000 0.03670 0.03667 3.16903 A62 3.14333 0.00018 0.00000 -0.01933 -0.01918 3.12415 D1 -3.05927 0.00010 0.00000 0.05326 0.05327 -3.00600 D2 0.94400 0.00007 0.00000 0.06770 0.06782 1.01182 D3 -0.99399 -0.00015 0.00000 0.08399 0.08386 -0.91012 D4 -0.97044 -0.00002 0.00000 0.05841 0.05842 -0.91202 D5 3.03284 -0.00004 0.00000 0.07285 0.07296 3.10580 D6 1.09485 -0.00027 0.00000 0.08913 0.08901 1.18386 D7 1.08076 -0.00016 0.00000 0.05670 0.05671 1.13747 D8 -1.19916 -0.00018 0.00000 0.07114 0.07126 -1.12790 D9 -3.13714 -0.00041 0.00000 0.08743 0.08730 -3.04984 D10 -1.05084 -0.00021 0.00000 -0.00344 -0.00344 -1.05428 D11 2.10727 -0.00017 0.00000 0.00223 0.00223 2.10950 D12 3.12316 -0.00020 0.00000 -0.00830 -0.00830 3.11486 D13 -0.00192 -0.00016 0.00000 -0.00263 -0.00263 -0.00455 D14 1.07723 -0.00031 0.00000 -0.00949 -0.00949 1.06775 D15 -2.04785 -0.00028 0.00000 -0.00382 -0.00382 -2.05166 D16 -3.13358 0.00001 0.00000 0.04229 0.04229 -3.09129 D17 0.97737 -0.00024 0.00000 0.04408 0.04407 1.02145 D18 -1.06424 -0.00018 0.00000 0.04170 0.04170 -1.02254 D19 0.52616 -0.00005 0.00000 0.03873 0.03884 0.56500 D20 -2.69967 -0.00003 0.00000 0.04026 0.04037 -2.65930 D21 2.80741 -0.00013 0.00000 0.01961 0.01965 2.82707 D22 -0.41843 -0.00010 0.00000 0.02114 0.02118 -0.39724 D23 -1.54394 -0.00001 0.00000 0.04529 0.04513 -1.49881 D24 1.51340 0.00002 0.00000 0.04682 0.04666 1.56007 D25 0.79887 -0.00014 0.00000 0.06851 0.06890 0.86778 D26 3.00851 -0.00019 0.00000 0.07837 0.07766 3.08617 D27 -1.24307 -0.00007 0.00000 0.10051 0.10083 -1.14224 D28 3.05950 -0.00002 0.00000 0.00158 0.00159 3.06109 D29 -0.08465 -0.00005 0.00000 0.00543 0.00544 -0.07921 D30 -0.00041 -0.00003 0.00000 0.00024 0.00025 -0.00017 D31 3.13862 -0.00007 0.00000 0.00409 0.00409 -3.14047 D32 -3.06252 0.00002 0.00000 0.00199 0.00200 -3.06052 D33 0.08229 0.00004 0.00000 0.00254 0.00255 0.08483 D34 0.00061 0.00003 0.00000 0.00340 0.00341 0.00401 D35 -3.13778 0.00005 0.00000 0.00395 0.00396 -3.13382 D36 0.00015 0.00002 0.00000 -0.00284 -0.00284 -0.00269 D37 3.13827 0.00000 0.00000 -0.00018 -0.00017 3.13810 D38 -3.13891 0.00005 0.00000 -0.00664 -0.00664 3.13764 D39 -0.00079 0.00003 0.00000 -0.00398 -0.00397 -0.00476 D40 -0.00006 0.00001 0.00000 0.00193 0.00193 0.00187 D41 3.13625 -0.00000 0.00000 0.00053 0.00054 3.13678 D42 -3.13822 0.00002 0.00000 -0.00071 -0.00071 -3.13893 D43 -0.00191 0.00001 0.00000 -0.00211 -0.00210 -0.00401 D44 0.00024 -0.00001 0.00000 0.00160 0.00160 0.00184 D45 3.13566 -0.00003 0.00000 -0.00260 -0.00261 3.13305 D46 -3.13611 0.00001 0.00000 0.00310 0.00312 -3.13298 D47 -0.00069 -0.00001 0.00000 -0.00110 -0.00109 -0.00178 D48 -0.00672 0.00000 0.00000 -0.02547 -0.02547 -0.03219 D49 3.13295 0.00011 0.00000 -0.02080 -0.02081 3.11215 D50 3.12959 -0.00001 0.00000 -0.02687 -0.02687 3.10272 D51 -0.01392 0.00010 0.00000 -0.02221 -0.02221 -0.03613 D52 -0.00053 -0.00001 0.00000 -0.00434 -0.00433 -0.00487 D53 3.13784 -0.00003 0.00000 -0.00489 -0.00489 3.13295 D54 -3.13586 0.00001 0.00000 -0.00009 -0.00008 -3.13595 D55 0.00251 -0.00001 0.00000 -0.00064 -0.00064 0.00187 D56 -3.13113 0.00002 0.00000 0.00222 0.00221 -3.12892 D57 0.00070 0.00000 0.00000 -0.01017 -0.01017 -0.00947 D58 -0.00555 -0.00002 0.00000 -0.00326 -0.00326 -0.00881 D59 3.12628 -0.00004 0.00000 -0.01564 -0.01564 3.11064 D60 3.13651 -0.00003 0.00000 0.00301 0.00300 3.13952 D61 -0.00712 -0.00007 0.00000 -0.00566 -0.00566 -0.01278 D62 0.01083 -0.00000 0.00000 0.00850 0.00850 0.01933 D63 -3.13280 -0.00004 0.00000 -0.00017 -0.00017 -3.13296 D64 -0.00429 0.00003 0.00000 -0.00384 -0.00384 -0.00813 D65 3.13568 -0.00001 0.00000 -0.01793 -0.01792 3.11776 D66 -3.13624 0.00005 0.00000 0.00839 0.00838 -3.12786 D67 0.00373 0.00001 0.00000 -0.00570 -0.00570 -0.00197 D68 0.00904 -0.00002 0.00000 0.00587 0.00587 0.01491 D69 -3.13996 -0.00001 0.00000 -0.03104 -0.03101 3.11222 D70 -3.13090 0.00002 0.00000 0.02021 0.02020 -3.11070 D71 0.00329 0.00003 0.00000 -0.01670 -0.01668 -0.01339 D72 -0.00390 0.00000 0.00000 -0.00077 -0.00079 -0.00469 D73 3.13378 0.00003 0.00000 -0.00051 -0.00053 3.13325 D74 -3.13871 -0.00001 0.00000 0.03307 0.03312 -3.10559 D75 -0.00103 0.00002 0.00000 0.03334 0.03338 0.03235 D76 0.02059 0.00035 0.00000 0.40305 0.40300 0.42360 D77 -3.12819 0.00036 0.00000 0.36723 0.36728 -2.76091 D78 -0.00623 0.00001 0.00000 -0.00659 -0.00659 -0.01282 D79 3.13739 0.00005 0.00000 0.00204 0.00204 3.13942 D80 3.13935 -0.00001 0.00000 -0.00687 -0.00685 3.13250 D81 -0.00022 0.00003 0.00000 0.00177 0.00177 0.00155 D82 3.05384 0.00057 0.00000 -0.25031 -0.25031 2.80354 D83 -1.15526 0.00055 0.00000 -0.25598 -0.25598 -1.41124 D84 0.98034 0.00064 0.00000 -0.25314 -0.25314 0.72720 Item Value Threshold Converged? Maximum Force 0.016046 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.787239 0.001800 NO RMS Displacement 0.172228 0.001200 NO Predicted change in Energy=-1.288169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060459 -0.015390 0.032165 2 6 0 0.082661 -0.113861 1.543062 3 6 0 1.360408 -0.057418 2.231033 4 6 0 2.467568 0.697889 1.767676 5 6 0 3.631658 0.801202 2.495469 6 6 0 3.736870 0.150251 3.729588 7 6 0 2.667509 -0.605896 4.226121 8 6 0 1.512719 -0.703307 3.485510 9 1 0 0.689905 -1.295874 3.868765 10 1 0 2.762912 -1.110781 5.176710 11 7 0 4.957927 0.260789 4.476028 12 8 0 5.896757 0.904435 3.984197 13 8 0 5.036297 -0.300700 5.601668 14 1 0 4.467738 1.378516 2.126333 15 1 0 2.407410 1.212760 0.817782 16 1 0 -0.502742 -0.974241 1.878562 17 6 0 -1.341118 0.100045 -0.537700 18 6 0 -2.291430 -0.899649 -0.332162 19 6 0 -3.575511 -0.810328 -0.863190 20 6 0 -3.933715 0.310421 -1.614812 21 6 0 -2.992975 1.317605 -1.838255 22 6 0 -1.714702 1.202560 -1.309897 23 1 0 -0.995568 1.993314 -1.494860 24 1 0 -3.275863 2.180577 -2.429003 25 8 0 -5.162735 0.485880 -2.212754 26 6 0 -6.272569 -0.209893 -1.670112 27 1 0 -7.154052 0.313354 -2.032347 28 1 0 -6.301239 -1.246470 -2.017166 29 1 0 -6.255984 -0.189881 -0.578280 30 1 0 -4.274309 -1.618120 -0.698322 31 1 0 -2.028362 -1.783320 0.237476 32 1 0 0.619617 0.870377 -0.285550 33 8 0 0.732323 -1.187388 -0.515617 34 1 0 0.754203 -1.094406 -1.477219 35 1 0 -0.626963 0.896363 1.939745 36 8 0 -1.383770 1.960794 2.314973 37 1 0 -2.158182 1.827238 1.755007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514266 0.000000 3 C 2.554732 1.452284 0.000000 4 C 3.052039 2.529263 1.418095 0.000000 5 C 4.414539 3.786793 2.442485 1.376758 0.000000 6 C 5.216739 4.266602 2.817155 2.400028 1.399234 7 C 4.973397 3.757970 2.447389 2.789943 2.429951 8 C 3.808922 2.483066 1.419184 2.413720 2.780941 9 H 4.093329 2.678581 2.159979 3.398493 3.864916 10 H 5.913500 4.623958 3.428352 3.870404 3.405796 11 N 6.618866 5.701831 4.252458 3.705147 2.444105 12 O 7.108235 6.387470 4.957540 4.088393 2.712497 13 O 7.473937 6.406692 4.993248 4.721763 3.582690 14 H 5.074704 4.668650 3.424671 2.143028 1.081010 15 H 2.762920 2.773160 2.169527 1.082132 2.117262 16 H 2.155406 1.093394 2.106211 3.410433 4.541589 17 C 1.517396 2.530311 3.871553 4.492023 5.866876 18 C 2.538903 3.125738 4.540401 5.441462 6.780218 19 C 3.828036 4.433659 5.874043 6.761285 8.113008 20 C 4.332679 5.126739 6.553897 7.250364 8.623813 21 C 3.820838 4.789774 6.115696 6.572999 7.933070 22 C 2.536873 3.619786 4.856133 5.217042 6.574607 23 H 2.735304 3.851199 4.861934 4.931083 6.225358 24 H 4.691552 5.685193 6.944031 7.266187 8.594588 25 O 5.707249 6.479199 7.911625 8.608734 9.980388 26 C 6.560702 7.121983 8.573477 9.435701 10.792038 27 H 7.511288 8.083073 9.529423 10.351986 11.707717 28 H 6.796067 7.396770 8.840921 9.746668 11.100418 29 H 6.348271 6.684631 8.119065 9.077005 10.401714 30 H 4.678950 5.125406 6.539644 7.543073 8.863280 31 H 2.744249 2.991332 4.293806 5.358293 6.619223 32 H 1.094615 2.144963 2.782582 2.767744 4.100151 33 O 1.457753 2.410950 3.035690 3.432022 4.628960 34 H 1.980857 3.245695 3.897944 4.083783 5.258833 35 H 2.223219 1.296717 2.223554 3.105660 4.295782 36 O 3.346986 2.655270 3.407453 4.089898 5.150898 37 H 3.359439 2.972232 4.019827 4.761634 5.926490 6 7 8 9 10 6 C 0.000000 7 C 1.400655 0.000000 8 C 2.394783 1.375330 0.000000 9 H 3.375595 2.124780 1.083994 0.000000 10 H 2.152431 1.080570 2.142236 2.458117 0.000000 11 N 1.435400 2.461628 3.712152 4.583447 2.681465 12 O 2.301897 3.573187 4.696096 5.653848 3.912054 13 O 2.323048 2.756162 4.129869 4.783769 2.450530 14 H 2.147843 3.404089 3.861799 4.945751 4.290435 15 H 3.372685 3.871942 3.404198 4.307153 4.952321 16 H 4.760786 3.961969 2.591866 2.342383 4.643373 17 C 6.633116 6.265894 4.997598 5.048820 7.138882 18 C 7.344419 6.742055 5.393025 5.166540 7.479212 19 C 8.688339 8.057181 6.694231 6.389125 8.760494 20 C 9.350194 8.861845 7.530244 7.350351 9.643101 21 C 8.812174 8.515726 7.261394 7.277634 9.393457 22 C 7.498226 7.288468 6.086419 6.232402 8.214416 23 H 7.286131 7.273489 6.194139 6.513681 8.262652 24 H 9.551381 9.347661 8.138106 8.214311 10.254107 25 O 10.706402 10.196264 8.856978 8.626292 10.953054 26 C 11.378722 10.716686 9.350647 8.962954 11.372356 27 H 12.322283 11.682315 10.324401 9.946878 12.342804 28 H 11.650736 10.946571 9.572482 9.139076 11.572774 29 H 10.887174 10.143178 8.782411 8.321346 10.738177 30 H 9.322688 8.571089 7.199377 6.753188 9.181278 31 H 7.012235 6.272705 4.924978 4.562109 6.914091 32 H 5.133924 5.169952 4.182703 4.685713 6.193139 33 O 5.370134 5.154334 4.105164 4.385929 6.044150 34 H 6.128320 6.035517 5.035572 5.350165 6.950536 35 H 4.775276 4.282271 3.086515 3.203305 5.098806 36 O 5.612499 5.162677 4.105756 4.161764 5.900769 37 H 6.439169 5.942545 4.782658 4.725823 6.675116 11 12 13 14 15 11 N 0.000000 12 O 1.239991 0.000000 13 O 1.260349 2.192933 0.000000 14 H 2.647766 2.391340 3.901408 0.000000 15 H 4.560060 4.721948 5.664554 2.446371 0.000000 16 H 6.171793 6.994048 6.707915 5.504773 3.791730 17 C 8.052408 8.572131 8.861369 6.517236 4.138469 18 C 8.776018 9.430380 9.447997 7.544573 5.278612 19 C 10.122949 10.777821 10.780414 8.855627 6.535587 20 C 10.777852 11.328721 11.528754 9.258585 6.851394 21 C 10.208030 10.634801 11.065287 8.448900 6.019110 22 C 8.881882 9.276347 9.777806 7.075394 4.638850 23 H 8.607976 8.871858 9.592007 6.583215 4.187820 24 H 10.916058 11.264751 11.821185 9.019853 6.616485 25 O 12.133354 12.684232 12.872612 10.600495 8.186550 26 C 12.810957 13.464970 13.445351 11.501749 9.140875 27 H 13.749972 14.383038 14.396521 12.389317 10.017670 28 H 13.084427 13.763497 13.692364 11.833428 9.482896 29 H 12.308572 13.027004 12.873214 11.170185 8.886551 30 H 10.748878 11.477798 11.318695 9.663431 7.413354 31 H 8.423298 9.168940 8.993449 7.467550 5.384174 32 H 6.470328 6.788232 7.452369 4.569837 2.128560 33 O 6.698468 7.162083 7.532037 5.245673 3.216299 34 H 7.412760 7.763266 8.311254 5.735091 3.650087 35 H 6.166659 6.836576 6.849464 5.120866 3.250589 36 O 6.912112 7.543757 7.558702 5.883432 4.144174 37 H 7.777965 8.408502 8.431219 6.651470 4.701128 16 17 18 19 20 16 H 0.000000 17 C 2.774039 0.000000 18 C 2.844692 1.394535 0.000000 19 C 4.121405 2.434591 1.392420 0.000000 20 C 5.062173 2.815313 2.409681 1.396182 0.000000 21 C 5.026784 2.429512 2.770686 2.412095 1.396187 22 C 4.046428 1.396922 2.389113 2.777386 2.410996 23 H 4.519872 2.149425 3.376442 3.862062 3.388101 24 H 6.016494 3.413045 3.854042 3.389258 2.143165 25 O 6.370743 4.190398 3.701447 2.453724 1.377974 26 C 6.816760 5.069282 4.256212 2.878501 2.396669 27 H 7.822598 6.005803 5.292173 3.928809 3.247293 28 H 6.990950 5.348339 4.363267 2.991902 2.861987 29 H 6.304847 4.923578 4.035101 2.766056 2.591840 30 H 4.612986 3.403160 2.140580 1.080753 2.162227 31 H 2.382287 2.149481 1.083774 2.133505 3.383059 32 H 3.057071 2.121668 3.407251 4.556044 4.776330 33 O 2.702390 2.440723 3.042947 4.338249 5.022307 34 H 3.585473 2.588393 3.259595 4.382254 4.895819 35 H 1.875722 2.698494 3.340310 4.411708 4.890072 36 O 3.095334 3.406164 4.001663 4.752217 4.966806 37 H 3.256384 2.984509 3.436560 3.977503 4.099869 21 22 23 24 25 21 C 0.000000 22 C 1.387941 0.000000 23 H 2.136384 1.084739 0.000000 24 H 1.083387 2.155491 2.471323 0.000000 25 O 2.353694 3.635618 4.489211 2.545398 0.000000 26 C 3.621776 4.785282 5.721151 3.907750 1.417847 27 H 4.284945 5.558700 6.406097 4.322523 2.006901 28 H 4.189404 5.247314 6.238522 4.589898 2.082182 29 H 3.808843 4.805976 5.768747 4.233837 2.079267 30 H 3.399963 3.857699 4.942375 4.292114 2.740368 31 H 3.854202 3.377606 4.281427 4.937493 4.580086 32 H 3.957491 2.570735 2.309165 4.635276 6.107173 33 O 4.679979 3.511504 3.749852 5.574027 6.358601 34 H 4.470960 3.376320 3.549088 5.279472 6.168344 35 H 4.477582 3.440509 3.624317 5.268001 6.163195 36 O 4.500282 3.718080 3.829698 5.112107 6.079167 37 H 3.723995 3.159198 3.455558 4.345112 5.154581 26 27 28 29 30 26 C 0.000000 27 H 1.087205 0.000000 28 H 1.093508 1.777799 0.000000 29 H 1.092141 1.781595 1.785727 0.000000 30 H 2.630688 3.715256 2.446614 2.445672 0.000000 31 H 4.912010 5.985050 4.860977 4.591001 2.438706 32 H 7.112399 7.986958 7.441626 6.963026 5.505771 33 O 7.166370 8.169920 7.192297 7.059418 5.028446 34 H 7.084849 8.051735 7.077706 7.125235 5.115358 35 H 6.791740 7.662917 7.241981 6.261490 5.156079 36 O 6.670318 7.410088 7.296265 6.060924 5.499435 37 H 5.727959 6.449388 6.390766 5.128838 4.729409 31 32 33 34 35 31 H 0.000000 32 H 3.785163 0.000000 33 O 2.922955 2.073651 0.000000 34 H 3.340277 2.301860 0.966335 0.000000 35 H 3.470207 2.550798 3.495494 4.188845 0.000000 36 O 4.330113 3.459088 4.732984 5.318448 1.358884 37 H 3.918658 3.577097 4.753811 5.240732 1.801468 36 37 36 O 0.000000 37 H 0.964943 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.655336 0.846357 -0.436290 2 6 0 0.195163 -0.379529 -0.177725 3 6 0 1.640566 -0.239472 -0.159767 4 6 0 2.309449 0.929778 0.283453 5 6 0 3.681892 0.991148 0.373425 6 6 0 4.449415 -0.125335 0.023815 7 6 0 3.830353 -1.301418 -0.418255 8 6 0 2.458614 -1.345947 -0.507034 9 1 0 1.982943 -2.254876 -0.857216 10 1 0 4.433534 -2.154796 -0.693120 11 7 0 5.879678 -0.046761 0.116267 12 8 0 6.392395 1.024823 0.471807 13 8 0 6.565041 -1.065292 -0.168949 14 1 0 4.176414 1.891473 0.710245 15 1 0 1.736069 1.804038 0.562585 16 1 0 -0.108558 -1.200461 -0.832961 17 6 0 -2.139115 0.594870 -0.242268 18 6 0 -2.818972 -0.354121 -1.005118 19 6 0 -4.183280 -0.582013 -0.845237 20 6 0 -4.896426 0.147197 0.108179 21 6 0 -4.234420 1.107584 0.875475 22 6 0 -2.876424 1.327279 0.691190 23 1 0 -2.378163 2.078649 1.294378 24 1 0 -4.796051 1.674946 1.607867 25 8 0 -6.251637 0.026302 0.326348 26 6 0 -6.879109 -1.191027 -0.040641 27 1 0 -7.814511 -1.218819 0.512771 28 1 0 -7.093890 -1.221103 -1.112427 29 1 0 -6.264077 -2.050857 0.233581 30 1 0 -4.675627 -1.311364 -1.472668 31 1 0 -2.285505 -0.920898 -1.759267 32 1 0 -0.363735 1.646355 0.251572 33 8 0 -0.395839 1.308813 -1.794171 34 1 0 -0.907083 2.116606 -1.935252 35 1 0 -0.179015 -0.786645 0.995187 36 8 0 -0.604405 -1.186194 2.222366 37 1 0 -1.559148 -1.184639 2.082442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0653391 0.0971746 0.0960052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1556.0679061204 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.17D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.62D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000754 0.001642 0.000425 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1591 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2715. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2645 2536. Error on total polarization charges = 0.02425 SCF Done: E(RB3LYP) = -1012.42055398 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191402 -0.000423511 -0.000333127 2 6 -0.003432844 -0.001622344 -0.002377368 3 6 0.000890980 0.000971816 0.000880264 4 6 -0.000211305 0.000004249 -0.000176408 5 6 -0.000957683 0.000066153 -0.001114154 6 6 0.005768485 0.000551018 0.003753193 7 6 0.000221015 0.000013730 0.000165128 8 6 -0.000256071 0.000201903 0.000012134 9 1 -0.000024782 0.000020540 -0.000022792 10 1 0.000169707 0.000030149 0.000079851 11 7 -0.005695822 -0.008008032 0.009375385 12 8 0.001508897 -0.000927298 0.003779962 13 8 0.000118796 0.008418495 -0.015799207 14 1 -0.000503817 -0.000163732 -0.000057102 15 1 -0.000044403 -0.000088866 -0.000099603 16 1 -0.000356547 0.000322892 0.000251665 17 6 -0.000257363 -0.000631348 -0.000608980 18 6 -0.000280144 -0.000800353 -0.000467453 19 6 -0.000533645 0.000965466 -0.000103575 20 6 -0.002811760 0.001049106 -0.005012970 21 6 -0.000825076 -0.001084020 -0.000276172 22 6 0.000758357 0.000184701 0.000582397 23 1 0.000031588 0.000091642 0.000114781 24 1 -0.000003499 -0.000115662 -0.000000086 25 8 0.010925105 0.004317694 0.003624153 26 6 -0.003711966 -0.004123660 0.000363273 27 1 -0.001519494 -0.000679311 0.000111728 28 1 -0.000024236 -0.000384969 0.000670611 29 1 -0.000604407 0.000165471 0.000228795 30 1 -0.001085916 -0.000063232 0.000203120 31 1 -0.000084783 0.000204070 0.000199382 32 1 -0.000407174 0.000278658 -0.000187356 33 8 0.000922399 0.000319491 -0.000102611 34 1 -0.000351131 -0.000298825 -0.000066243 35 1 0.002502323 0.001310921 0.002152492 36 8 -0.000319022 -0.001697625 0.000082133 37 1 -0.000706163 0.001624621 0.000174761 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799207 RMS 0.002758905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017854282 RMS 0.001824242 Search for a saddle point. Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08009 0.00029 0.00127 0.00214 0.00288 Eigenvalues --- 0.00323 0.00526 0.00807 0.00946 0.01242 Eigenvalues --- 0.01406 0.01620 0.01690 0.01722 0.01786 Eigenvalues --- 0.01874 0.01946 0.02005 0.02063 0.02145 Eigenvalues --- 0.02186 0.02336 0.02431 0.02534 0.02602 Eigenvalues --- 0.02678 0.02711 0.02753 0.02904 0.04459 Eigenvalues --- 0.04665 0.05266 0.05635 0.06155 0.07093 Eigenvalues --- 0.07392 0.08331 0.08417 0.08495 0.09072 Eigenvalues --- 0.10704 0.10719 0.11026 0.11074 0.11478 Eigenvalues --- 0.11808 0.11896 0.12514 0.12597 0.13827 Eigenvalues --- 0.14337 0.15209 0.15718 0.16233 0.16730 Eigenvalues --- 0.17121 0.17370 0.17475 0.17908 0.18267 Eigenvalues --- 0.19112 0.19336 0.19577 0.19738 0.20283 Eigenvalues --- 0.21002 0.21205 0.24445 0.24775 0.25005 Eigenvalues --- 0.27953 0.28302 0.29543 0.30359 0.31310 Eigenvalues --- 0.31597 0.32856 0.33112 0.33469 0.33529 Eigenvalues --- 0.33865 0.34676 0.35060 0.35150 0.35567 Eigenvalues --- 0.35801 0.36005 0.36037 0.36379 0.36523 Eigenvalues --- 0.37307 0.39386 0.40267 0.41144 0.41626 Eigenvalues --- 0.42607 0.43541 0.43609 0.44618 0.46023 Eigenvalues --- 0.49027 0.50624 0.51184 0.52563 0.53211 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 -0.69839 0.66192 -0.12333 0.09154 -0.08464 D7 A11 D19 D1 D4 1 0.05893 -0.05750 -0.05574 0.05502 0.05350 RFO step: Lambda0=4.098644849D-07 Lambda=-3.43924080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11783659 RMS(Int)= 0.00529588 Iteration 2 RMS(Cart)= 0.00904484 RMS(Int)= 0.00011980 Iteration 3 RMS(Cart)= 0.00009435 RMS(Int)= 0.00010999 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 0.00097 0.00000 0.00010 0.00010 2.86165 R2 2.86746 0.00009 0.00000 -0.00008 -0.00008 2.86738 R3 2.06852 0.00007 0.00000 0.00086 0.00086 2.06938 R4 2.75475 0.00031 0.00000 -0.00069 -0.00069 2.75406 R5 2.74442 0.00128 0.00000 0.00632 0.00632 2.75074 R6 2.06622 0.00001 0.00000 -0.00034 -0.00034 2.06587 R7 2.45044 0.00089 0.00000 0.00618 0.00618 2.45662 R8 2.67981 -0.00011 0.00000 -0.00117 -0.00117 2.67864 R9 2.68187 -0.00019 0.00000 -0.00151 -0.00151 2.68036 R10 2.60169 0.00032 0.00000 0.00037 0.00037 2.60206 R11 2.04493 0.00005 0.00000 -0.00018 -0.00018 2.04475 R12 2.64417 0.00138 0.00000 0.00280 0.00280 2.64697 R13 2.04281 -0.00046 0.00000 -0.00071 -0.00071 2.04211 R14 2.64685 0.00014 0.00000 0.00184 0.00184 2.64869 R15 2.71251 -0.00488 0.00000 -0.01405 -0.01405 2.69846 R16 2.59900 0.00030 0.00000 0.00043 0.00043 2.59942 R17 2.04198 0.00007 0.00000 0.00005 0.00005 2.04203 R18 2.04845 -0.00000 0.00000 0.00003 0.00003 2.04849 R19 2.34324 -0.00084 0.00000 0.00513 0.00513 2.34837 R20 2.38171 -0.01785 0.00000 -0.03228 -0.03228 2.34943 R21 2.63529 0.00053 0.00000 0.00021 0.00021 2.63550 R22 2.63980 -0.00012 0.00000 0.00042 0.00041 2.64021 R23 2.63129 -0.00016 0.00000 0.00003 0.00003 2.63132 R24 2.04804 -0.00008 0.00000 -0.00013 -0.00013 2.04791 R25 2.63840 -0.00114 0.00000 0.00066 0.00067 2.63907 R26 2.04233 0.00078 0.00000 0.00081 0.00081 2.04314 R27 2.63841 -0.00121 0.00000 -0.00017 -0.00017 2.63824 R28 2.60399 -0.00678 0.00000 -0.02259 -0.02259 2.58140 R29 2.62283 0.00042 0.00000 0.00013 0.00013 2.62296 R30 2.04731 -0.00009 0.00000 -0.00005 -0.00005 2.04726 R31 2.04986 0.00007 0.00000 0.00018 0.00018 2.05004 R32 2.67934 0.00758 0.00000 0.02259 0.02259 2.70193 R33 2.05452 0.00087 0.00000 0.00085 0.00085 2.05537 R34 2.06643 0.00015 0.00000 -0.00090 -0.00090 2.06554 R35 2.06385 0.00022 0.00000 0.00038 0.00038 2.06423 R36 1.82611 0.00003 0.00000 0.00000 0.00000 1.82611 R37 2.56792 0.00059 0.00000 0.00353 0.00353 2.57145 R38 1.82348 0.00024 0.00000 -0.00001 -0.00001 1.82347 A1 1.97492 0.00083 0.00000 -0.00058 -0.00058 1.97433 A2 1.91212 -0.00008 0.00000 0.00013 0.00013 1.91225 A3 1.89220 -0.00022 0.00000 0.00053 0.00052 1.89272 A4 1.87682 -0.00029 0.00000 -0.00326 -0.00326 1.87356 A5 1.92384 -0.00034 0.00000 0.00288 0.00288 1.92671 A6 1.88187 0.00008 0.00000 0.00033 0.00033 1.88220 A7 2.07491 -0.00147 0.00000 -0.00943 -0.00890 2.06601 A8 1.92781 -0.00010 0.00000 0.00684 0.00655 1.93437 A9 1.81991 0.00373 0.00000 0.04598 0.04566 1.86557 A10 1.93508 0.00110 0.00000 0.00428 0.00408 1.93916 A11 1.88208 -0.00276 0.00000 -0.05081 -0.05069 1.83139 A12 1.79894 -0.00033 0.00000 0.00505 0.00448 1.80342 A13 2.15654 -0.00032 0.00000 -0.00134 -0.00134 2.15520 A14 2.08918 0.00038 0.00000 0.00153 0.00153 2.09070 A15 2.03469 -0.00006 0.00000 -0.00034 -0.00034 2.03435 A16 2.12631 0.00017 0.00000 0.00072 0.00071 2.12702 A17 2.09074 -0.00017 0.00000 -0.00063 -0.00063 2.09011 A18 2.06614 0.00000 0.00000 -0.00008 -0.00008 2.06605 A19 2.08853 0.00018 0.00000 0.00207 0.00207 2.09060 A20 2.11007 -0.00037 0.00000 -0.00305 -0.00306 2.10702 A21 2.08458 0.00019 0.00000 0.00098 0.00098 2.08556 A22 2.10181 -0.00094 0.00000 -0.00547 -0.00547 2.09634 A23 2.07921 0.00362 0.00000 0.01435 0.01435 2.09356 A24 2.10214 -0.00268 0.00000 -0.00887 -0.00887 2.09326 A25 2.08103 0.00059 0.00000 0.00357 0.00357 2.08460 A26 2.09058 -0.00048 0.00000 -0.00267 -0.00267 2.08791 A27 2.11152 -0.00012 0.00000 -0.00088 -0.00088 2.11065 A28 2.13398 0.00005 0.00000 -0.00053 -0.00053 2.13345 A29 2.07128 -0.00006 0.00000 0.00043 0.00043 2.07171 A30 2.07792 0.00001 0.00000 0.00010 0.00010 2.07803 A31 2.06892 0.00531 0.00000 0.00947 0.00947 2.07839 A32 2.07491 -0.00108 0.00000 0.00135 0.00135 2.07626 A33 2.13935 -0.00423 0.00000 -0.01081 -0.01081 2.12854 A34 2.11712 0.00077 0.00000 0.00374 0.00374 2.12086 A35 2.11141 -0.00097 0.00000 -0.00415 -0.00415 2.10726 A36 2.05445 0.00020 0.00000 0.00053 0.00052 2.05497 A37 2.12497 -0.00048 0.00000 -0.00134 -0.00135 2.12362 A38 2.09043 0.00022 0.00000 -0.00026 -0.00028 2.09015 A39 2.06758 0.00026 0.00000 0.00178 0.00177 2.06935 A40 2.08679 -0.00003 0.00000 0.00171 0.00172 2.08850 A41 2.08306 0.00064 0.00000 0.00097 0.00094 2.08400 A42 2.11323 -0.00061 0.00000 -0.00253 -0.00256 2.11067 A43 2.08559 0.00091 0.00000 -0.00122 -0.00125 2.08434 A44 2.17079 -0.00297 0.00000 -0.00229 -0.00236 2.16843 A45 2.02601 0.00207 0.00000 0.00424 0.00417 2.03019 A46 2.09420 -0.00033 0.00000 0.00052 0.00053 2.09474 A47 2.07824 0.00012 0.00000 -0.00034 -0.00035 2.07789 A48 2.11073 0.00022 0.00000 -0.00018 -0.00019 2.11055 A49 2.12017 -0.00026 0.00000 -0.00005 -0.00005 2.12012 A50 2.08553 0.00009 0.00000 0.00002 0.00002 2.08556 A51 2.07743 0.00017 0.00000 0.00005 0.00005 2.07748 A52 2.05962 -0.00072 0.00000 0.00345 0.00345 2.06307 A53 1.84518 0.00202 0.00000 0.00405 0.00405 1.84923 A54 1.94360 0.00022 0.00000 -0.00291 -0.00292 1.94069 A55 1.94093 0.00011 0.00000 -0.00150 -0.00150 1.93942 A56 1.90627 -0.00073 0.00000 0.00253 0.00253 1.90880 A57 1.91408 -0.00091 0.00000 -0.00240 -0.00240 1.91168 A58 1.91246 -0.00067 0.00000 0.00038 0.00038 1.91284 A59 1.88284 0.00018 0.00000 0.00022 0.00022 1.88306 A60 1.75006 0.00309 0.00000 0.05620 0.05620 1.80626 A61 3.16903 -0.00166 0.00000 -0.02842 -0.02838 3.14065 A62 3.12415 0.00128 0.00000 0.02559 0.02576 3.14991 D1 -3.00600 0.00010 0.00000 -0.03875 -0.03873 -3.04473 D2 1.01182 -0.00004 0.00000 -0.04322 -0.04308 0.96875 D3 -0.91012 -0.00145 0.00000 -0.07433 -0.07449 -0.98462 D4 -0.91202 0.00021 0.00000 -0.04319 -0.04317 -0.95519 D5 3.10580 0.00008 0.00000 -0.04765 -0.04751 3.05829 D6 1.18386 -0.00133 0.00000 -0.07876 -0.07893 1.10493 D7 1.13747 0.00013 0.00000 -0.04242 -0.04240 1.09507 D8 -1.12790 -0.00000 0.00000 -0.04689 -0.04674 -1.17464 D9 -3.04984 -0.00141 0.00000 -0.07799 -0.07816 -3.12800 D10 -1.05428 -0.00006 0.00000 -0.03902 -0.03902 -1.09329 D11 2.10950 -0.00011 0.00000 -0.04556 -0.04556 2.06394 D12 3.11486 -0.00027 0.00000 -0.03657 -0.03657 3.07829 D13 -0.00455 -0.00032 0.00000 -0.04310 -0.04311 -0.04766 D14 1.06775 -0.00001 0.00000 -0.03664 -0.03664 1.03111 D15 -2.05166 -0.00007 0.00000 -0.04318 -0.04318 -2.09484 D16 -3.09129 0.00002 0.00000 -0.04099 -0.04099 -3.13228 D17 1.02145 -0.00065 0.00000 -0.04250 -0.04251 0.97894 D18 -1.02254 -0.00016 0.00000 -0.04036 -0.04036 -1.06290 D19 0.56500 0.00059 0.00000 -0.01893 -0.01876 0.54624 D20 -2.65930 0.00062 0.00000 -0.02130 -0.02113 -2.68043 D21 2.82707 0.00018 0.00000 -0.01333 -0.01331 2.81376 D22 -0.39724 0.00021 0.00000 -0.01569 -0.01567 -0.41292 D23 -1.49881 -0.00115 0.00000 -0.03278 -0.03297 -1.53178 D24 1.56007 -0.00112 0.00000 -0.03515 -0.03534 1.52473 D25 0.86778 0.00046 0.00000 -0.02517 -0.02451 0.84327 D26 3.08617 -0.00035 0.00000 -0.03226 -0.03303 3.05314 D27 -1.14224 -0.00096 0.00000 -0.05605 -0.05594 -1.19818 D28 3.06109 0.00006 0.00000 -0.00406 -0.00405 3.05704 D29 -0.07921 0.00000 0.00000 -0.00777 -0.00776 -0.08698 D30 -0.00017 0.00001 0.00000 -0.00184 -0.00184 -0.00201 D31 -3.14047 -0.00005 0.00000 -0.00555 -0.00555 3.13716 D32 -3.06052 -0.00007 0.00000 0.00127 0.00128 -3.05924 D33 0.08483 -0.00002 0.00000 0.00180 0.00181 0.08664 D34 0.00401 -0.00006 0.00000 -0.00099 -0.00098 0.00303 D35 -3.13382 -0.00001 0.00000 -0.00046 -0.00046 -3.13428 D36 -0.00269 0.00003 0.00000 0.00255 0.00255 -0.00013 D37 3.13810 -0.00000 0.00000 0.00042 0.00043 3.13853 D38 3.13764 0.00008 0.00000 0.00621 0.00621 -3.13933 D39 -0.00476 0.00006 0.00000 0.00408 0.00409 -0.00067 D40 0.00187 -0.00002 0.00000 -0.00047 -0.00047 0.00141 D41 3.13678 -0.00001 0.00000 -0.00021 -0.00021 3.13657 D42 -3.13893 0.00000 0.00000 0.00163 0.00163 -3.13729 D43 -0.00401 0.00002 0.00000 0.00189 0.00189 -0.00212 D44 0.00184 -0.00002 0.00000 -0.00226 -0.00226 -0.00042 D45 3.13305 0.00002 0.00000 0.00008 0.00008 3.13312 D46 -3.13298 -0.00006 0.00000 -0.00261 -0.00260 -3.13559 D47 -0.00178 -0.00002 0.00000 -0.00027 -0.00027 -0.00204 D48 -0.03219 0.00036 0.00000 0.02109 0.02109 -0.01110 D49 3.11215 -0.00005 0.00000 0.01719 0.01719 3.12933 D50 3.10272 0.00039 0.00000 0.02136 0.02136 3.12408 D51 -0.03613 -0.00002 0.00000 0.01746 0.01746 -0.01867 D52 -0.00487 0.00006 0.00000 0.00299 0.00300 -0.00187 D53 3.13295 0.00001 0.00000 0.00246 0.00247 3.13542 D54 -3.13595 0.00002 0.00000 0.00064 0.00064 -3.13531 D55 0.00187 -0.00002 0.00000 0.00011 0.00011 0.00198 D56 -3.12892 -0.00004 0.00000 -0.00411 -0.00412 -3.13304 D57 -0.00947 0.00021 0.00000 0.00534 0.00533 -0.00414 D58 -0.00881 -0.00001 0.00000 0.00216 0.00217 -0.00664 D59 3.11064 0.00025 0.00000 0.01162 0.01162 3.12226 D60 3.13952 -0.00002 0.00000 0.00049 0.00048 3.13999 D61 -0.01278 -0.00003 0.00000 0.00339 0.00338 -0.00940 D62 0.01933 -0.00008 0.00000 -0.00587 -0.00586 0.01347 D63 -3.13296 -0.00009 0.00000 -0.00296 -0.00296 -3.13592 D64 -0.00813 0.00012 0.00000 0.00436 0.00435 -0.00378 D65 3.11776 0.00035 0.00000 0.01475 0.01475 3.13251 D66 -3.12786 -0.00014 0.00000 -0.00496 -0.00497 -3.13283 D67 -0.00197 0.00010 0.00000 0.00544 0.00544 0.00347 D68 0.01491 -0.00014 0.00000 -0.00726 -0.00726 0.00765 D69 3.11222 0.00021 0.00000 0.01330 0.01327 3.12549 D70 -3.11070 -0.00038 0.00000 -0.01788 -0.01786 -3.12856 D71 -0.01339 -0.00004 0.00000 0.00269 0.00267 -0.01072 D72 -0.00469 0.00006 0.00000 0.00368 0.00369 -0.00100 D73 3.13325 0.00008 0.00000 0.00307 0.00308 3.13633 D74 -3.10559 -0.00014 0.00000 -0.01506 -0.01509 -3.12068 D75 0.03235 -0.00011 0.00000 -0.01568 -0.01570 0.01665 D76 0.42360 -0.00202 0.00000 -0.20057 -0.20057 0.22302 D77 -2.76091 -0.00171 0.00000 -0.18076 -0.18075 -2.94166 D78 -0.01282 0.00005 0.00000 0.00301 0.00300 -0.00982 D79 3.13942 0.00007 0.00000 0.00012 0.00011 3.13953 D80 3.13250 0.00003 0.00000 0.00364 0.00362 3.13612 D81 0.00155 0.00004 0.00000 0.00074 0.00073 0.00229 D82 2.80354 0.00083 0.00000 0.15423 0.15423 2.95776 D83 -1.41124 0.00128 0.00000 0.15812 0.15812 -1.25312 D84 0.72720 0.00065 0.00000 0.15548 0.15549 0.88269 Item Value Threshold Converged? Maximum Force 0.017854 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.540128 0.001800 NO RMS Displacement 0.118706 0.001200 NO Predicted change in Energy=-2.088229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031610 0.019325 0.051138 2 6 0 0.057109 -0.054499 1.563440 3 6 0 1.348412 -0.038625 2.235112 4 6 0 2.483541 0.644781 1.731445 5 6 0 3.661046 0.719998 2.441249 6 6 0 3.755948 0.109264 3.698233 7 6 0 2.656492 -0.577636 4.231078 8 6 0 1.487212 -0.645214 3.509711 9 1 0 0.642579 -1.182941 3.925074 10 1 0 2.740828 -1.052619 5.198014 11 7 0 4.977278 0.179768 4.434753 12 8 0 5.947963 0.776772 3.939097 13 8 0 5.036994 -0.357546 5.554322 14 1 0 4.516149 1.243582 2.038220 15 1 0 2.436073 1.122907 0.761939 16 1 0 -0.563479 -0.879585 1.922907 17 6 0 -1.371279 0.129280 -0.516461 18 6 0 -2.313163 -0.882851 -0.333479 19 6 0 -3.598275 -0.789859 -0.861413 20 6 0 -3.965599 0.343159 -1.590558 21 6 0 -3.033727 1.363904 -1.787499 22 6 0 -1.755215 1.248320 -1.259660 23 1 0 -1.043309 2.050209 -1.424060 24 1 0 -3.323522 2.237943 -2.358242 25 8 0 -5.192151 0.523833 -2.164088 26 6 0 -6.250523 -0.361326 -1.789027 27 1 0 -7.160059 0.067785 -2.203271 28 1 0 -6.097630 -1.359588 -2.207143 29 1 0 -6.340608 -0.429034 -0.702514 30 1 0 -4.296605 -1.600178 -0.704326 31 1 0 -2.044487 -1.773542 0.222313 32 1 0 0.588805 0.901065 -0.282396 33 8 0 0.703106 -1.160294 -0.479492 34 1 0 0.689715 -1.100872 -1.443906 35 1 0 -0.562358 1.000262 2.003557 36 8 0 -1.215465 2.098437 2.471645 37 1 0 -2.030253 2.113062 1.954912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514317 0.000000 3 C 2.550896 1.455630 0.000000 4 C 3.037531 2.530769 1.417478 0.000000 5 C 4.401860 3.789295 2.442596 1.376952 0.000000 6 C 5.213452 4.273824 2.821138 2.402926 1.400718 7 C 4.971747 3.761218 2.446526 2.787900 2.428265 8 C 3.810790 2.486385 1.418386 2.412258 2.780462 9 H 4.101964 2.682065 2.159544 3.397310 3.864460 10 H 5.914327 4.626956 3.427214 3.868393 3.404222 11 N 6.610707 5.701524 4.249092 3.707133 2.449157 12 O 7.119914 6.406006 4.972354 4.110154 2.734367 13 O 7.448553 6.388915 4.972374 4.705228 3.570092 14 H 5.055530 4.668348 3.423066 2.141067 1.080636 15 H 2.739448 2.772753 2.168503 1.082035 2.117304 16 H 2.160021 1.093212 2.111874 3.412430 4.546862 17 C 1.517352 2.529832 3.872475 4.492044 5.866966 18 C 2.541616 3.146849 4.551649 5.441134 6.779337 19 C 3.829308 4.447752 5.884091 6.765323 8.116956 20 C 4.333327 5.127184 6.558981 7.260723 8.634998 21 C 3.819002 4.774299 6.111598 6.583339 7.944615 22 C 2.534041 3.598853 4.847902 5.222836 6.581164 23 H 2.730595 3.816526 4.844904 4.936710 6.232257 24 H 4.688741 5.662468 6.936039 7.279127 8.609498 25 O 5.696441 6.464029 7.902423 8.608488 9.981318 26 C 6.557157 7.149783 8.604746 9.470473 10.830683 27 H 7.536897 8.141903 9.597117 10.431392 11.793780 28 H 6.675988 7.334941 8.770525 9.652278 11.007451 29 H 6.432277 6.797471 8.240333 9.216444 10.546876 30 H 4.682623 5.146524 6.553240 7.546072 8.865780 31 H 2.748427 3.028272 4.309647 5.350589 6.610183 32 H 1.095069 2.145440 2.792466 2.776915 4.109706 33 O 1.457387 2.411154 3.007264 3.363999 4.562415 34 H 1.980682 3.246416 3.885541 4.043262 5.219081 35 H 2.264283 1.299986 2.187223 3.078622 4.255263 36 O 3.425896 2.660718 3.346110 4.042729 5.067680 37 H 3.501338 3.034576 4.015426 4.751854 5.879458 6 7 8 9 10 6 C 0.000000 7 C 1.401627 0.000000 8 C 2.398320 1.375556 0.000000 9 H 3.378508 2.125060 1.084012 0.000000 10 H 2.151693 1.080595 2.141938 2.457643 0.000000 11 N 1.427963 2.449733 3.703628 4.572348 2.665156 12 O 2.304021 3.571198 4.701565 5.655773 3.900930 13 O 2.303054 2.732436 4.106597 4.758846 2.425379 14 H 2.149471 3.403496 3.860997 4.944975 4.290525 15 H 3.375110 3.869801 3.402476 4.305692 4.950208 16 H 4.773578 3.973291 2.603499 2.356963 4.655611 17 C 6.637205 6.265923 4.998086 5.050225 7.138735 18 C 7.353441 6.754688 5.410123 5.192469 7.494602 19 C 8.699620 8.068495 6.707445 6.407013 8.773251 20 C 9.362068 8.865180 7.531453 7.347550 9.644122 21 C 8.818564 8.507141 7.248164 7.255008 9.379897 22 C 7.500071 7.276364 6.070066 6.208213 8.198187 23 H 7.282720 7.250840 6.165301 6.473694 8.234021 24 H 9.556728 9.333124 8.117181 8.180004 10.232358 25 O 10.705473 10.183938 8.841525 8.604362 10.936997 26 C 11.421950 10.752831 9.382418 8.991154 11.407937 27 H 12.409217 11.755088 10.388543 10.000104 12.412167 28 H 11.581191 10.894806 9.524840 9.114039 11.534684 29 H 11.027093 10.262077 8.891813 8.411174 10.847929 30 H 9.335326 8.587745 7.219598 6.782401 9.201245 31 H 7.019402 6.292820 4.955098 4.612978 6.940934 32 H 5.148120 5.180090 4.192635 4.695612 6.203465 33 O 5.327758 5.132706 4.098032 4.405040 6.033074 34 H 6.108011 6.028883 5.038050 5.369814 6.951583 35 H 4.723724 4.220499 3.029328 3.148091 5.032883 36 O 5.493294 5.024841 3.988693 4.041315 5.745824 37 H 6.366670 5.863989 4.732658 4.678590 6.580461 11 12 13 14 15 11 N 0.000000 12 O 1.242706 0.000000 13 O 1.243265 2.173820 0.000000 14 H 2.662275 2.425146 3.898444 0.000000 15 H 4.564734 4.748422 5.650086 2.443394 0.000000 16 H 6.175077 7.014800 6.695147 5.506701 3.788817 17 C 8.051164 8.593168 8.840666 6.513821 4.137334 18 C 8.775860 9.447510 9.432230 7.535660 5.270508 19 C 10.125693 10.799532 10.766449 8.853623 6.535083 20 C 10.784532 11.359746 11.514643 9.269242 6.864668 21 C 10.212483 10.668148 11.045464 8.464705 6.039572 22 C 8.882263 9.305287 9.754140 7.085622 4.655049 23 H 8.606492 8.902975 9.563743 6.598909 4.212431 24 H 10.921728 11.302740 11.800147 9.043123 6.644680 25 O 12.127670 12.704920 12.844692 10.603232 8.192090 26 C 12.848803 13.524413 13.465988 11.538838 9.174275 27 H 13.834408 14.493157 14.461303 12.478244 10.099085 28 H 13.005306 13.690749 13.609713 11.723988 9.370289 29 H 12.444143 13.191190 12.984720 11.321592 9.032346 30 H 10.750964 11.496192 11.306232 9.657803 7.409054 31 H 8.418149 9.175938 8.976789 7.445971 5.362465 32 H 6.483089 6.823270 7.445654 4.574560 2.133599 33 O 6.649369 7.126337 7.472209 5.163021 3.123673 34 H 7.387954 7.755736 8.272035 5.680076 3.586183 35 H 6.105038 6.795627 6.767889 5.084451 3.247653 36 O 6.773858 7.430674 7.391076 5.811199 4.148312 37 H 7.680672 8.329141 8.306963 6.604416 4.727754 16 17 18 19 20 16 H 0.000000 17 C 2.760591 0.000000 18 C 2.855290 1.394646 0.000000 19 C 4.119524 2.433787 1.392435 0.000000 20 C 5.041227 2.816013 2.411203 1.396535 0.000000 21 C 4.990239 2.429727 2.771516 2.411441 1.396099 22 C 4.009607 1.397141 2.389772 2.776625 2.411350 23 H 4.473938 2.149714 3.377091 3.861400 3.388440 24 H 5.972023 3.413191 3.854848 3.388742 2.142850 25 O 6.332276 4.179643 3.690321 2.441965 1.366019 26 C 6.810985 5.066275 4.230061 2.842275 2.399284 27 H 7.838222 6.029850 5.281310 3.901595 3.264326 28 H 6.922033 5.235793 4.249716 2.895230 2.797334 29 H 6.361686 5.004054 4.069699 2.770529 2.650579 30 H 4.621454 3.403505 2.141524 1.081183 2.161372 31 H 2.425811 2.149355 1.083707 2.134562 3.384908 32 H 3.059711 2.119521 3.406815 4.552596 4.771284 33 O 2.730303 2.442835 3.032519 4.334163 5.029081 34 H 3.599291 2.573155 3.209028 4.338536 4.876340 35 H 1.881577 2.786297 3.474646 4.541957 4.993145 36 O 3.097550 3.581988 4.238130 5.012915 5.210157 37 H 3.332925 3.236868 3.780511 4.337894 4.410043 21 22 23 24 25 21 C 0.000000 22 C 1.388009 0.000000 23 H 2.136555 1.084834 0.000000 24 H 1.083362 2.155418 2.471298 0.000000 25 O 2.346558 3.627038 4.482227 2.543156 0.000000 26 C 3.650232 4.804059 5.750112 3.955697 1.429800 27 H 4.345044 5.612166 6.477022 4.410512 2.020440 28 H 4.120802 5.153200 6.147039 4.545408 2.090220 29 H 3.915007 4.914240 5.893102 4.353965 2.088805 30 H 3.399103 3.857589 4.942396 4.291095 2.728430 31 H 3.855063 3.378101 4.281819 4.938341 4.569533 32 H 3.949975 2.563213 2.299506 4.626304 6.091185 33 O 4.695358 3.528941 3.774852 5.593877 6.358318 34 H 4.478527 3.395634 3.596259 5.299978 6.144484 35 H 4.540045 3.483249 3.616941 5.308594 6.247498 36 O 4.688915 3.864799 3.899806 5.271734 6.307411 37 H 3.946370 3.340194 3.520718 4.504601 5.430415 26 27 28 29 30 26 C 0.000000 27 H 1.087654 0.000000 28 H 1.093034 1.779372 0.000000 29 H 1.092342 1.780618 1.785743 0.000000 30 H 2.555216 3.637074 2.357973 2.355744 0.000000 31 H 4.871405 5.953405 4.743584 4.595614 2.441465 32 H 7.116178 8.026769 7.315984 7.068411 5.504677 33 O 7.120828 8.143032 7.019580 7.085082 5.024058 34 H 6.988057 7.972538 6.835022 7.101160 5.065538 35 H 6.970856 7.880138 7.344257 6.538645 5.295235 36 O 7.039572 7.830491 7.595033 6.536856 5.767145 37 H 6.160386 6.912926 6.776839 5.665980 5.098631 31 32 33 34 35 31 H 0.000000 32 H 3.787147 0.000000 33 O 2.901356 2.073913 0.000000 34 H 3.271793 2.316687 0.966336 0.000000 35 H 3.614349 2.561366 3.526320 4.226991 0.000000 36 O 4.554008 3.503404 4.796817 5.403410 1.360752 37 H 4.255325 3.651568 4.910441 5.411059 1.842662 36 37 36 O 0.000000 37 H 0.964939 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.669479 0.842198 -0.370638 2 6 0 0.180941 -0.386304 -0.124211 3 6 0 1.629092 -0.239893 -0.141022 4 6 0 2.300256 0.942602 0.259587 5 6 0 3.673927 1.012680 0.323719 6 6 0 4.444225 -0.107683 -0.013089 7 6 0 3.818902 -1.295717 -0.415711 8 6 0 2.445747 -1.350148 -0.476021 9 1 0 1.968686 -2.270224 -0.793754 10 1 0 4.420949 -2.152843 -0.681342 11 7 0 5.869211 -0.037130 0.046223 12 8 0 6.407504 1.029781 0.387191 13 8 0 6.534524 -1.046514 -0.243965 14 1 0 4.166553 1.924775 0.628969 15 1 0 1.727627 1.822179 0.522722 16 1 0 -0.138416 -1.214572 -0.762253 17 6 0 -2.154335 0.584030 -0.194834 18 6 0 -2.838546 -0.319222 -1.007870 19 6 0 -4.203097 -0.551202 -0.856003 20 6 0 -4.913673 0.129050 0.135283 21 6 0 -4.245515 1.040448 0.955045 22 6 0 -2.886462 1.263307 0.782190 23 1 0 -2.383738 1.976420 1.426861 24 1 0 -4.803579 1.568479 1.718865 25 8 0 -6.254519 -0.012852 0.354384 26 6 0 -6.931306 -1.101370 -0.279189 27 1 0 -7.920506 -1.141179 0.171242 28 1 0 -7.029309 -0.933423 -1.354788 29 1 0 -6.410946 -2.045255 -0.101658 30 1 0 -4.698447 -1.253312 -1.512225 31 1 0 -2.306286 -0.850569 -1.788120 32 1 0 -0.389117 1.630092 0.336324 33 8 0 -0.394781 1.330898 -1.715885 34 1 0 -0.934744 2.118964 -1.861478 35 1 0 -0.099437 -0.805606 1.073928 36 8 0 -0.392765 -1.254464 2.324580 37 1 0 -1.357529 -1.265466 2.339289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0601326 0.0969191 0.0959533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.9815685814 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.16D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999905 -0.013668 -0.001720 -0.000472 Ang= -1.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2023 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2389 1252. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42259930 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220871 0.000224825 0.000120431 2 6 0.000125666 0.000084048 0.000044828 3 6 0.000185257 -0.000297946 0.000054276 4 6 0.000103249 0.000015387 -0.000090653 5 6 0.000049107 -0.000021443 -0.000008176 6 6 0.000246176 0.000014870 0.000084412 7 6 -0.000062821 0.000004429 0.000007315 8 6 0.000002882 0.000061187 0.000147907 9 1 -0.000007527 0.000005106 0.000004606 10 1 -0.000006897 0.000002384 0.000004877 11 7 -0.000314443 -0.000246328 0.000341177 12 8 0.000039799 0.000202359 -0.000238092 13 8 0.000021469 0.000007393 -0.000197299 14 1 0.000034212 0.000006759 0.000004471 15 1 0.000014704 -0.000032353 -0.000010189 16 1 -0.000227399 0.000319476 0.000157290 17 6 0.000114478 -0.000202384 -0.000109116 18 6 0.000086996 -0.000022621 -0.000118777 19 6 -0.000057185 0.000108248 0.000411933 20 6 0.000563921 -0.001025045 -0.000822043 21 6 0.000072444 -0.000093915 -0.000309504 22 6 -0.000099340 0.000086426 0.000290644 23 1 -0.000009507 -0.000011563 -0.000006724 24 1 0.000001333 0.000000453 -0.000046810 25 8 -0.001570373 0.001186276 0.001850223 26 6 0.000750833 -0.000340583 -0.001123956 27 1 0.000205837 -0.000084886 -0.000278149 28 1 0.000093627 -0.000073340 0.000226431 29 1 -0.000098615 0.000290347 0.000038007 30 1 0.000055570 0.000033935 0.000054849 31 1 0.000030175 0.000008592 0.000056853 32 1 -0.000194015 0.000097675 -0.000024801 33 8 0.000405259 0.000139832 0.000080432 34 1 -0.000226762 -0.000085927 0.000015290 35 1 -0.000113872 -0.000292560 -0.000660209 36 8 0.000072777 -0.000422949 0.000220453 37 1 -0.000066145 0.000353838 -0.000172207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850223 RMS 0.000358604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939997 RMS 0.000193043 Search for a saddle point. Step number 21 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08006 -0.00104 0.00139 0.00188 0.00285 Eigenvalues --- 0.00325 0.00526 0.00806 0.00969 0.01245 Eigenvalues --- 0.01407 0.01619 0.01690 0.01722 0.01786 Eigenvalues --- 0.01877 0.01965 0.02005 0.02070 0.02146 Eigenvalues --- 0.02186 0.02336 0.02433 0.02534 0.02604 Eigenvalues --- 0.02679 0.02711 0.02753 0.02905 0.04518 Eigenvalues --- 0.04673 0.05355 0.05656 0.06156 0.07094 Eigenvalues --- 0.07392 0.08314 0.08417 0.08496 0.09115 Eigenvalues --- 0.10706 0.10720 0.11028 0.11076 0.11484 Eigenvalues --- 0.11809 0.11896 0.12515 0.12599 0.13829 Eigenvalues --- 0.14339 0.15232 0.15723 0.16284 0.16734 Eigenvalues --- 0.17130 0.17380 0.17478 0.17912 0.18268 Eigenvalues --- 0.19113 0.19337 0.19579 0.19740 0.20287 Eigenvalues --- 0.21004 0.21216 0.24448 0.24778 0.25042 Eigenvalues --- 0.27955 0.28368 0.29553 0.30409 0.31313 Eigenvalues --- 0.31609 0.32858 0.33117 0.33469 0.33529 Eigenvalues --- 0.33865 0.34678 0.35061 0.35162 0.35567 Eigenvalues --- 0.35802 0.36006 0.36037 0.36379 0.36524 Eigenvalues --- 0.37308 0.39401 0.40434 0.41146 0.41662 Eigenvalues --- 0.42612 0.43542 0.43613 0.44622 0.46026 Eigenvalues --- 0.49034 0.50627 0.51184 0.52565 0.53392 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69853 -0.66156 0.12288 -0.09180 0.08473 D7 A11 D19 D1 D4 1 -0.05970 0.05639 0.05571 -0.05568 -0.05427 RFO step: Lambda0=1.648018118D-06 Lambda=-2.20998878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11315928 RMS(Int)= 0.03537149 Iteration 2 RMS(Cart)= 0.07197882 RMS(Int)= 0.00688381 Iteration 3 RMS(Cart)= 0.02180916 RMS(Int)= 0.00042762 Iteration 4 RMS(Cart)= 0.00060210 RMS(Int)= 0.00016317 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00016317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 -0.00028 0.00000 -0.00372 -0.00372 2.85792 R2 2.86738 -0.00019 0.00000 -0.00242 -0.00242 2.86496 R3 2.06938 -0.00001 0.00000 0.00121 0.00121 2.07059 R4 2.75406 0.00000 0.00000 0.00014 0.00014 2.75420 R5 2.75074 0.00031 0.00000 -0.00577 -0.00577 2.74497 R6 2.06587 -0.00006 0.00000 -0.00098 -0.00098 2.06489 R7 2.45662 -0.00045 0.00000 -0.00377 -0.00377 2.45285 R8 2.67864 0.00012 0.00000 0.00268 0.00268 2.68133 R9 2.68036 0.00012 0.00000 0.00305 0.00305 2.68341 R10 2.60206 0.00001 0.00000 -0.00067 -0.00067 2.60139 R11 2.04475 -0.00001 0.00000 -0.00021 -0.00021 2.04454 R12 2.64697 0.00000 0.00000 -0.00036 -0.00036 2.64661 R13 2.04211 0.00003 0.00000 0.00062 0.00062 2.04273 R14 2.64869 0.00004 0.00000 0.00093 0.00092 2.64962 R15 2.69846 -0.00027 0.00000 0.00067 0.00067 2.69913 R16 2.59942 -0.00001 0.00000 -0.00149 -0.00149 2.59794 R17 2.04203 0.00000 0.00000 0.00014 0.00014 2.04217 R18 2.04849 0.00001 0.00000 0.00008 0.00008 2.04857 R19 2.34837 0.00022 0.00000 0.00179 0.00179 2.35017 R20 2.34943 -0.00018 0.00000 0.01912 0.01912 2.36855 R21 2.63550 -0.00008 0.00000 -0.00281 -0.00283 2.63267 R22 2.64021 -0.00007 0.00000 -0.00005 -0.00007 2.64014 R23 2.63132 0.00001 0.00000 0.00239 0.00239 2.63371 R24 2.04791 0.00003 0.00000 0.00028 0.00028 2.04819 R25 2.63907 0.00014 0.00000 -0.00088 -0.00086 2.63821 R26 2.04314 -0.00005 0.00000 -0.00169 -0.00169 2.04145 R27 2.63824 0.00002 0.00000 0.00243 0.00245 2.64069 R28 2.58140 0.00039 0.00000 0.01699 0.01699 2.59839 R29 2.62296 -0.00003 0.00000 -0.00252 -0.00252 2.62044 R30 2.04726 0.00002 0.00000 0.00026 0.00026 2.04752 R31 2.05004 -0.00001 0.00000 -0.00033 -0.00033 2.04970 R32 2.70193 -0.00088 0.00000 -0.02262 -0.02262 2.67931 R33 2.05537 -0.00010 0.00000 -0.00193 -0.00193 2.05344 R34 2.06554 -0.00001 0.00000 0.00034 0.00034 2.06587 R35 2.06423 0.00003 0.00000 0.00207 0.00207 2.06630 R36 1.82611 -0.00002 0.00000 -0.00008 -0.00008 1.82603 R37 2.57145 -0.00004 0.00000 -0.02051 -0.02051 2.55094 R38 1.82347 0.00015 0.00000 0.00156 0.00156 1.82502 A1 1.97433 -0.00029 0.00000 -0.01071 -0.01072 1.96362 A2 1.91225 0.00008 0.00000 -0.00226 -0.00228 1.90997 A3 1.89272 0.00009 0.00000 0.00836 0.00837 1.90110 A4 1.87356 0.00005 0.00000 0.00256 0.00253 1.87609 A5 1.92671 0.00011 0.00000 0.00231 0.00234 1.92905 A6 1.88220 -0.00003 0.00000 -0.00002 -0.00002 1.88218 A7 2.06601 0.00021 0.00000 0.01508 0.01530 2.08131 A8 1.93437 0.00011 0.00000 0.01117 0.01017 1.94454 A9 1.86557 -0.00057 0.00000 -0.06767 -0.06809 1.79748 A10 1.93916 -0.00014 0.00000 0.00366 0.00362 1.94279 A11 1.83139 0.00040 0.00000 0.06503 0.06552 1.89691 A12 1.80342 -0.00005 0.00000 -0.03607 -0.03676 1.76667 A13 2.15520 0.00004 0.00000 0.00133 0.00132 2.15652 A14 2.09070 -0.00002 0.00000 -0.00158 -0.00160 2.08911 A15 2.03435 -0.00002 0.00000 0.00089 0.00088 2.03523 A16 2.12702 -0.00002 0.00000 -0.00147 -0.00147 2.12556 A17 2.09011 0.00002 0.00000 -0.00094 -0.00094 2.08916 A18 2.06605 0.00001 0.00000 0.00240 0.00239 2.06845 A19 2.09060 0.00001 0.00000 -0.00036 -0.00036 2.09024 A20 2.10702 0.00002 0.00000 0.00257 0.00257 2.10958 A21 2.08556 -0.00003 0.00000 -0.00222 -0.00222 2.08334 A22 2.09634 0.00004 0.00000 0.00278 0.00278 2.09913 A23 2.09356 -0.00019 0.00000 -0.01096 -0.01095 2.08261 A24 2.09326 0.00015 0.00000 0.00817 0.00817 2.10144 A25 2.08460 -0.00002 0.00000 -0.00167 -0.00167 2.08293 A26 2.08791 0.00002 0.00000 0.00154 0.00154 2.08945 A27 2.11065 0.00000 0.00000 0.00015 0.00015 2.11080 A28 2.13345 0.00001 0.00000 -0.00016 -0.00016 2.13329 A29 2.07171 -0.00001 0.00000 -0.00045 -0.00045 2.07125 A30 2.07803 -0.00000 0.00000 0.00061 0.00061 2.07864 A31 2.07839 -0.00034 0.00000 -0.01088 -0.01088 2.06751 A32 2.07626 0.00017 0.00000 0.00282 0.00282 2.07908 A33 2.12854 0.00016 0.00000 0.00806 0.00806 2.13660 A34 2.12086 -0.00010 0.00000 -0.00316 -0.00319 2.11767 A35 2.10726 0.00006 0.00000 0.00290 0.00287 2.11013 A36 2.05497 0.00005 0.00000 0.00046 0.00042 2.05539 A37 2.12362 0.00001 0.00000 0.00214 0.00216 2.12578 A38 2.09015 -0.00004 0.00000 -0.00210 -0.00211 2.08804 A39 2.06935 0.00004 0.00000 0.00001 -0.00000 2.06934 A40 2.08850 -0.00003 0.00000 -0.00337 -0.00331 2.08519 A41 2.08400 -0.00003 0.00000 -0.00323 -0.00326 2.08074 A42 2.11067 0.00007 0.00000 0.00662 0.00659 2.11725 A43 2.08434 -0.00004 0.00000 0.00126 0.00115 2.08549 A44 2.16843 0.00040 0.00000 0.01361 0.01338 2.18181 A45 2.03019 -0.00037 0.00000 -0.01416 -0.01438 2.01581 A46 2.09474 0.00001 0.00000 0.00028 0.00034 2.09508 A47 2.07789 -0.00001 0.00000 -0.00103 -0.00106 2.07683 A48 2.11055 -0.00000 0.00000 0.00074 0.00071 2.11126 A49 2.12012 0.00001 0.00000 -0.00071 -0.00072 2.11940 A50 2.08556 -0.00000 0.00000 0.00048 0.00044 2.08600 A51 2.07748 -0.00001 0.00000 0.00032 0.00029 2.07777 A52 2.06307 0.00024 0.00000 0.00398 0.00398 2.06706 A53 1.84923 -0.00023 0.00000 -0.00825 -0.00825 1.84098 A54 1.94069 0.00014 0.00000 0.00134 0.00134 1.94203 A55 1.93942 -0.00014 0.00000 0.00427 0.00427 1.94369 A56 1.90880 0.00004 0.00000 0.00394 0.00394 1.91274 A57 1.91168 0.00013 0.00000 -0.00223 -0.00223 1.90945 A58 1.91284 0.00007 0.00000 0.00066 0.00065 1.91349 A59 1.88306 -0.00007 0.00000 -0.00241 -0.00241 1.88066 A60 1.80626 0.00042 0.00000 0.01607 0.01607 1.82233 A61 3.14065 -0.00049 0.00000 -0.03327 -0.03310 3.10755 A62 3.14991 0.00004 0.00000 -0.00160 -0.00153 3.14838 D1 -3.04473 -0.00018 0.00000 -0.03535 -0.03512 -3.07985 D2 0.96875 -0.00028 0.00000 -0.06656 -0.06654 0.90221 D3 -0.98462 0.00003 0.00000 0.00640 0.00610 -0.97852 D4 -0.95519 -0.00025 0.00000 -0.04066 -0.04041 -0.99560 D5 3.05829 -0.00035 0.00000 -0.07188 -0.07183 2.98647 D6 1.10493 -0.00003 0.00000 0.00108 0.00081 1.10573 D7 1.09507 -0.00019 0.00000 -0.03715 -0.03690 1.05817 D8 -1.17464 -0.00029 0.00000 -0.06837 -0.06832 -1.24296 D9 -3.12800 0.00003 0.00000 0.00459 0.00431 -3.12369 D10 -1.09329 -0.00009 0.00000 -0.03281 -0.03281 -1.12611 D11 2.06394 -0.00015 0.00000 -0.04809 -0.04809 2.01585 D12 3.07829 -0.00005 0.00000 -0.02508 -0.02508 3.05321 D13 -0.04766 -0.00011 0.00000 -0.04037 -0.04036 -0.08802 D14 1.03111 -0.00010 0.00000 -0.02781 -0.02781 1.00330 D15 -2.09484 -0.00016 0.00000 -0.04309 -0.04309 -2.13793 D16 -3.13228 -0.00026 0.00000 -0.04129 -0.04129 3.10962 D17 0.97894 -0.00003 0.00000 -0.03507 -0.03508 0.94387 D18 -1.06290 -0.00013 0.00000 -0.03941 -0.03940 -1.10230 D19 0.54624 -0.00025 0.00000 -0.06065 -0.06039 0.48586 D20 -2.68043 -0.00025 0.00000 -0.05141 -0.05114 -2.73158 D21 2.81376 -0.00004 0.00000 -0.02591 -0.02601 2.78775 D22 -0.41292 -0.00003 0.00000 -0.01667 -0.01677 -0.42969 D23 -1.53178 0.00005 0.00000 -0.03248 -0.03264 -1.56442 D24 1.52473 0.00005 0.00000 -0.02324 -0.02340 1.50133 D25 0.84327 -0.00023 0.00000 -0.32642 -0.32542 0.51785 D26 3.05314 -0.00009 0.00000 -0.31170 -0.31176 2.74138 D27 -1.19818 -0.00019 0.00000 -0.30149 -0.30244 -1.50061 D28 3.05704 0.00001 0.00000 0.00953 0.00954 3.06658 D29 -0.08698 -0.00001 0.00000 0.00515 0.00515 -0.08183 D30 -0.00201 0.00000 0.00000 0.00068 0.00067 -0.00133 D31 3.13716 -0.00002 0.00000 -0.00371 -0.00371 3.13345 D32 -3.05924 -0.00002 0.00000 -0.01144 -0.01144 -3.07067 D33 0.08664 -0.00001 0.00000 -0.01209 -0.01209 0.07455 D34 0.00303 -0.00001 0.00000 -0.00279 -0.00279 0.00024 D35 -3.13428 -0.00001 0.00000 -0.00344 -0.00344 -3.13772 D36 -0.00013 0.00001 0.00000 0.00206 0.00206 0.00193 D37 3.13853 -0.00001 0.00000 -0.00213 -0.00214 3.13638 D38 -3.13933 0.00003 0.00000 0.00639 0.00640 -3.13293 D39 -0.00067 0.00001 0.00000 0.00220 0.00220 0.00153 D40 0.00141 -0.00001 0.00000 -0.00281 -0.00281 -0.00141 D41 3.13657 -0.00001 0.00000 -0.00280 -0.00280 3.13378 D42 -3.13729 0.00000 0.00000 0.00132 0.00132 -3.13597 D43 -0.00212 0.00001 0.00000 0.00134 0.00133 -0.00079 D44 -0.00042 -0.00000 0.00000 0.00076 0.00076 0.00034 D45 3.13312 0.00001 0.00000 0.00376 0.00377 3.13689 D46 -3.13559 -0.00000 0.00000 0.00082 0.00082 -3.13477 D47 -0.00204 0.00001 0.00000 0.00382 0.00382 0.00178 D48 -0.01110 0.00006 0.00000 0.02034 0.02034 0.00923 D49 3.12933 0.00008 0.00000 0.02419 0.02419 -3.12967 D50 3.12408 0.00006 0.00000 0.02033 0.02033 -3.13878 D51 -0.01867 0.00009 0.00000 0.02418 0.02418 0.00551 D52 -0.00187 0.00001 0.00000 0.00210 0.00210 0.00023 D53 3.13542 0.00000 0.00000 0.00275 0.00275 3.13818 D54 -3.13531 0.00000 0.00000 -0.00095 -0.00095 -3.13625 D55 0.00198 -0.00000 0.00000 -0.00030 -0.00030 0.00169 D56 -3.13304 -0.00004 0.00000 -0.01371 -0.01371 3.13643 D57 -0.00414 -0.00001 0.00000 -0.00867 -0.00863 -0.01278 D58 -0.00664 0.00002 0.00000 0.00115 0.00112 -0.00552 D59 3.12226 0.00006 0.00000 0.00619 0.00620 3.12846 D60 3.13999 0.00002 0.00000 0.00831 0.00831 -3.13488 D61 -0.00940 0.00004 0.00000 0.02181 0.02185 0.01245 D62 0.01347 -0.00004 0.00000 -0.00638 -0.00640 0.00707 D63 -3.13592 -0.00002 0.00000 0.00712 0.00714 -3.12878 D64 -0.00378 0.00001 0.00000 0.00205 0.00210 -0.00169 D65 3.13251 0.00003 0.00000 0.00713 0.00721 3.13972 D66 -3.13283 -0.00002 0.00000 -0.00292 -0.00291 -3.13574 D67 0.00347 -0.00000 0.00000 0.00216 0.00220 0.00567 D68 0.00765 -0.00002 0.00000 -0.00016 -0.00017 0.00748 D69 3.12549 0.00002 0.00000 0.03694 0.03720 -3.12050 D70 -3.12856 -0.00005 0.00000 -0.00529 -0.00537 -3.13393 D71 -0.01072 -0.00000 0.00000 0.03181 0.03200 0.02128 D72 -0.00100 0.00001 0.00000 -0.00495 -0.00499 -0.00599 D73 3.13633 0.00001 0.00000 -0.00666 -0.00674 3.12959 D74 -3.12068 -0.00004 0.00000 -0.03952 -0.03925 3.12325 D75 0.01665 -0.00005 0.00000 -0.04123 -0.04100 -0.02435 D76 0.22302 -0.00094 0.00000 -0.46936 -0.46936 -0.24633 D77 -2.94166 -0.00089 0.00000 -0.43314 -0.43314 2.90838 D78 -0.00982 0.00002 0.00000 0.00836 0.00842 -0.00140 D79 3.13953 0.00000 0.00000 -0.00507 -0.00506 3.13447 D80 3.13612 0.00003 0.00000 0.01011 0.01020 -3.13686 D81 0.00229 0.00001 0.00000 -0.00333 -0.00327 -0.00099 D82 2.95776 0.00053 0.00000 0.32698 0.32698 -2.99845 D83 -1.25312 0.00051 0.00000 0.32749 0.32749 -0.92564 D84 0.88269 0.00060 0.00000 0.33229 0.33230 1.21499 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.803801 0.001800 NO RMS Displacement 0.177095 0.001200 NO Predicted change in Energy=-2.275204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009589 0.071576 0.080519 2 6 0 0.066793 0.006889 1.590399 3 6 0 1.360081 -0.015870 2.251355 4 6 0 2.532033 0.565541 1.702029 5 6 0 3.719319 0.599365 2.397892 6 6 0 3.787946 0.046806 3.682978 7 6 0 2.652972 -0.538014 4.262416 8 6 0 1.473550 -0.563664 3.556517 9 1 0 0.599332 -1.019667 4.007054 10 1 0 2.717144 -0.965610 5.252814 11 7 0 5.027020 0.078403 4.392761 12 8 0 6.009977 0.608784 3.845798 13 8 0 5.087432 -0.428714 5.537382 14 1 0 4.604584 1.041855 1.963158 15 1 0 2.503885 0.990998 0.707667 16 1 0 -0.592936 -0.771353 1.981651 17 6 0 -1.409656 0.174355 -0.442599 18 6 0 -2.326987 -0.857439 -0.256144 19 6 0 -3.635658 -0.770712 -0.727588 20 6 0 -4.047147 0.378884 -1.404452 21 6 0 -3.138032 1.420705 -1.606522 22 6 0 -1.840293 1.311733 -1.130215 23 1 0 -1.146077 2.127252 -1.301890 24 1 0 -3.462738 2.304493 -2.142671 25 8 0 -5.313313 0.594643 -1.895296 26 6 0 -6.198850 -0.508820 -1.987170 27 1 0 -7.065933 -0.140552 -2.528758 28 1 0 -5.745641 -1.336071 -2.539773 29 1 0 -6.508759 -0.854387 -0.997148 30 1 0 -4.311883 -1.596601 -0.561287 31 1 0 -2.021639 -1.758847 0.262474 32 1 0 0.553706 0.956743 -0.267319 33 8 0 0.672680 -1.104491 -0.468454 34 1 0 0.600921 -1.060753 -1.431085 35 1 0 -0.566459 1.080479 1.952580 36 8 0 -1.198061 2.199100 2.367302 37 1 0 -1.845748 2.380409 1.674248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512347 0.000000 3 C 2.558125 1.452575 0.000000 4 C 3.039082 2.530209 1.418897 0.000000 5 C 4.405777 3.787350 2.442537 1.376596 0.000000 6 C 5.220565 4.269363 2.819219 2.402199 1.400527 7 C 4.984710 3.758313 2.447155 2.790706 2.430468 8 C 3.824823 2.483972 1.420001 2.415495 2.781821 9 H 4.117801 2.679112 2.160747 3.400199 3.865874 10 H 5.929523 4.624219 3.428175 3.871274 3.406476 11 N 6.615896 5.697560 4.247463 3.701661 2.441512 12 O 7.104264 6.385181 4.955196 4.085793 2.709914 13 O 7.470752 6.401191 4.986136 4.714715 3.575622 14 H 5.059620 4.669224 3.424710 2.142553 1.080966 15 H 2.731330 2.772562 2.169111 1.081925 2.118376 16 H 2.165148 1.092695 2.111344 3.410411 4.543970 17 C 1.516071 2.518139 3.868464 4.504372 5.878384 18 C 2.536927 3.144355 4.537649 5.428572 6.761953 19 C 3.827572 4.436876 5.865262 6.762324 8.108108 20 C 4.330899 5.102158 6.539027 7.278095 8.650111 21 C 3.817562 4.742371 6.097540 6.620231 7.983308 22 C 2.534942 3.569500 4.841481 5.262665 6.623012 23 H 2.733574 3.785806 4.847613 4.999096 6.300389 24 H 4.688875 5.627822 6.924676 7.330958 8.666378 25 O 5.701818 6.437473 7.880459 8.630820 10.000996 26 C 6.569392 7.233480 8.680181 9.539013 10.900776 27 H 7.544292 8.238020 9.688279 10.512805 11.880279 28 H 6.478431 7.255773 8.671166 9.493624 10.849512 29 H 6.671404 7.118643 8.554211 9.541366 10.874432 30 H 4.676521 5.135536 6.525400 7.525732 8.836244 31 H 2.740336 3.040190 4.292976 5.311405 6.563518 32 H 1.095708 2.142526 2.817789 2.818713 4.153573 33 O 1.457462 2.416845 3.009149 3.310166 4.516755 34 H 1.979087 3.248771 3.902367 4.023733 5.209747 35 H 2.203254 1.297991 2.236695 3.150966 4.335627 36 O 3.348754 2.647494 3.385799 4.126101 5.171143 37 H 3.363474 3.049335 4.043828 4.739144 5.887763 6 7 8 9 10 6 C 0.000000 7 C 1.402116 0.000000 8 C 2.396893 1.374768 0.000000 9 H 3.377817 2.124767 1.084057 0.000000 10 H 2.153135 1.080668 2.141380 2.457634 0.000000 11 N 1.428319 2.456229 3.706575 4.578094 2.676785 12 O 2.297771 3.571862 4.694410 5.652692 3.911669 13 O 2.313784 2.750287 4.123370 4.778511 2.446937 14 H 2.148209 3.404610 3.862624 4.946659 4.291176 15 H 3.375320 3.872512 3.405071 4.307673 4.952994 16 H 4.770328 3.973948 2.606473 2.363350 4.657776 17 C 6.637146 6.256963 4.985025 5.026046 7.125147 18 C 7.329853 6.731969 5.391361 5.173444 7.470179 19 C 8.673599 8.031261 6.670864 6.357197 8.727043 20 C 9.347775 8.823021 7.481825 7.268433 9.585536 21 C 8.822448 8.474477 7.201485 7.171858 9.328885 22 C 7.512918 7.258889 6.038553 6.146440 8.166981 23 H 7.315855 7.245545 6.140651 6.413614 8.213064 24 H 9.571194 9.300909 8.066846 8.085145 10.177314 25 O 10.688787 10.132227 8.782110 8.509001 10.863614 26 C 11.497625 10.835725 9.465791 9.077828 11.494389 27 H 12.507096 11.863184 10.494397 10.111675 12.527657 28 H 11.468402 10.837129 9.480405 9.122486 11.510012 29 H 11.346271 10.568842 9.194435 8.694499 11.144132 30 H 9.290952 8.538028 7.175967 6.732208 9.143803 31 H 6.979362 6.272316 4.949295 4.630092 6.927393 32 H 5.185859 5.211498 4.216571 4.709410 6.232798 33 O 5.316461 5.159805 4.139358 4.476913 6.077173 34 H 6.126781 6.074547 5.087706 5.438294 7.011558 35 H 4.798291 4.280140 3.072044 3.160782 5.085280 36 O 5.587812 5.090551 4.023009 4.034832 5.802621 37 H 6.420218 5.954350 4.819569 4.793842 6.694921 11 12 13 14 15 11 N 0.000000 12 O 1.243654 0.000000 13 O 1.253385 2.188366 0.000000 14 H 2.647577 2.388936 3.894970 0.000000 15 H 4.558394 4.720872 5.658307 2.447812 0.000000 16 H 6.174094 6.998449 6.710232 5.504751 3.784074 17 C 8.051130 8.580794 8.850763 6.535388 4.160026 18 C 8.750402 9.406418 9.419255 7.521921 5.261461 19 C 10.098562 10.763695 10.745190 8.855908 6.546569 20 C 10.772115 11.347410 11.501383 9.307673 6.910264 21 C 10.220629 10.680500 11.050520 8.534299 6.113211 22 C 8.898559 9.321029 9.771355 7.153896 4.727850 23 H 8.644880 8.945029 9.600273 6.701397 4.318751 24 H 10.942730 11.334439 11.813511 9.139681 6.741682 25 O 12.113160 12.695560 12.824486 10.651401 8.248702 26 C 12.925498 13.576745 13.564861 11.607062 9.233049 27 H 13.935382 14.566258 14.589378 12.560906 10.165445 28 H 12.888405 13.518599 13.543234 11.535080 9.166013 29 H 12.766965 13.502360 13.317392 11.656138 9.356259 30 H 10.703426 11.437959 11.265205 9.635230 7.400041 31 H 8.373669 9.107839 8.951692 7.392096 5.314151 32 H 6.519076 6.841761 7.494578 4.625136 2.180588 33 O 6.632565 7.073530 7.484436 5.097000 3.021200 34 H 7.403053 7.738910 8.311906 5.654305 3.522103 35 H 6.184306 6.859757 6.862576 5.171198 3.314336 36 O 6.881241 7.528006 7.514136 5.930704 4.233002 37 H 7.741091 8.340665 8.419261 6.594087 4.667338 16 17 18 19 20 16 H 0.000000 17 C 2.727340 0.000000 18 C 2.832326 1.393149 0.000000 19 C 4.074080 2.435048 1.393700 0.000000 20 C 4.971952 2.814845 2.409576 1.396081 0.000000 21 C 4.915040 2.428043 2.769704 2.412979 1.397394 22 C 3.947006 1.397101 2.388761 2.778852 2.411558 23 H 4.414693 2.149805 3.375873 3.863422 3.388733 24 H 5.891233 3.412167 3.853146 3.389580 2.143472 25 O 6.259282 4.186348 3.703175 2.458102 1.375011 26 C 6.873626 5.078269 4.255503 2.867942 2.399460 27 H 7.914631 6.036945 5.304367 3.925316 3.262966 28 H 6.878411 5.047801 4.138991 2.838252 2.667378 29 H 6.623979 5.231318 4.246918 2.886932 2.783234 30 H 4.580189 3.401955 2.139926 1.080291 2.164153 31 H 2.443748 2.146840 1.083854 2.135812 3.383966 32 H 3.059243 2.120765 3.404376 4.554857 4.774395 33 O 2.777730 2.443817 3.017303 4.329011 5.035202 34 H 3.627094 2.558322 3.161403 4.304373 4.865983 35 H 1.852249 2.696094 3.425412 4.475511 4.886419 36 O 3.055895 3.469857 4.183225 4.933559 5.065235 37 H 3.405530 3.088347 3.800219 4.347661 4.281431 21 22 23 24 25 21 C 0.000000 22 C 1.386676 0.000000 23 H 2.135391 1.084657 0.000000 24 H 1.083499 2.154755 2.470879 0.000000 25 O 2.344699 3.627869 4.479607 2.531681 0.000000 26 C 3.638209 4.800605 5.740122 3.927496 1.417832 27 H 4.326251 5.601104 6.456999 4.371536 2.003363 28 H 3.907735 4.924374 5.889223 4.315443 2.080845 29 H 4.112078 5.148238 6.143403 4.535306 2.082175 30 H 3.402143 3.858865 4.943471 4.294225 2.753905 31 H 3.853445 3.376526 4.279674 4.936824 4.585849 32 H 3.954449 2.569405 2.308613 4.633055 6.099454 33 O 4.710981 3.548394 3.800876 5.614789 6.383968 34 H 4.490900 3.417417 3.637590 5.323961 6.159057 35 H 4.404084 3.343614 3.467458 5.163112 6.129829 36 O 4.490063 3.665038 3.670264 5.047745 6.138348 37 H 3.654379 3.001184 3.067740 4.145997 5.287211 26 27 28 29 30 26 C 0.000000 27 H 1.086633 0.000000 28 H 1.093213 1.781168 0.000000 29 H 1.093437 1.779279 1.787194 0.000000 30 H 2.603278 3.684537 2.457223 2.359475 0.000000 31 H 4.906380 5.987885 4.679693 4.747520 2.439288 32 H 7.120589 8.023532 7.078334 7.327432 5.502721 33 O 7.062525 8.065988 6.748247 7.205216 5.009657 34 H 6.844761 7.799507 6.448553 7.125899 5.017900 35 H 7.054880 7.988521 7.269448 6.910538 5.245425 36 O 7.162551 7.992327 7.566855 6.989050 5.716630 37 H 6.379899 7.160365 6.839543 6.272474 5.186139 31 32 33 34 35 31 H 0.000000 32 H 3.779882 0.000000 33 O 2.867367 2.074439 0.000000 34 H 3.198952 2.329564 0.966292 0.000000 35 H 3.610509 2.489584 3.488692 4.170951 0.000000 36 O 4.557842 3.399025 4.738661 5.318902 1.349900 37 H 4.376926 3.399101 4.803976 5.241266 1.844957 36 37 36 O 0.000000 37 H 0.965761 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.667013 0.846278 -0.328603 2 6 0 0.192292 -0.368802 -0.059591 3 6 0 1.638434 -0.238676 -0.101026 4 6 0 2.325810 0.969171 0.185132 5 6 0 3.700606 1.030347 0.219935 6 6 0 4.454458 -0.122306 -0.034181 7 6 0 3.814480 -1.336269 -0.321671 8 6 0 2.440840 -1.383069 -0.351853 9 1 0 1.950223 -2.322998 -0.577698 10 1 0 4.405001 -2.219179 -0.520667 11 7 0 5.880443 -0.046055 -0.005125 12 8 0 6.410210 1.048211 0.256802 13 8 0 6.551464 -1.076963 -0.245816 14 1 0 4.209178 1.959678 0.434844 15 1 0 1.763579 1.873515 0.376497 16 1 0 -0.145509 -1.232255 -0.637795 17 6 0 -2.146363 0.559156 -0.162601 18 6 0 -2.808532 -0.337570 -0.998231 19 6 0 -4.166674 -0.613286 -0.850482 20 6 0 -4.890180 0.020703 0.161269 21 6 0 -4.243438 0.928446 1.004143 22 6 0 -2.891656 1.188751 0.837419 23 1 0 -2.407341 1.901222 1.496438 24 1 0 -4.815182 1.424332 1.779499 25 8 0 -6.224339 -0.183674 0.423768 26 6 0 -7.008238 -0.856013 -0.547680 27 1 0 -8.034651 -0.771739 -0.201060 28 1 0 -6.913015 -0.384740 -1.529489 29 1 0 -6.734468 -1.912217 -0.618996 30 1 0 -4.638575 -1.314701 -1.523056 31 1 0 -2.262327 -0.833843 -1.792027 32 1 0 -0.404673 1.641895 0.377616 33 8 0 -0.388795 1.333569 -1.673720 34 1 0 -0.966451 2.090514 -1.838239 35 1 0 -0.159830 -0.715159 1.140753 36 8 0 -0.482876 -1.091730 2.396167 37 1 0 -1.403343 -0.818405 2.499754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0799168 0.0965898 0.0959201 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1556.0049552920 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.29D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.42D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006664 0.000779 0.000763 Ang= 0.77 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25264812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2503 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2067 1807. Error on total polarization charges = 0.02432 SCF Done: E(RB3LYP) = -1012.42192550 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001751242 -0.001807820 -0.000780328 2 6 -0.002874433 -0.001509113 -0.001715458 3 6 -0.000664890 0.001626220 -0.000031117 4 6 -0.000444420 -0.000168234 0.000228044 5 6 -0.000936355 0.000061710 -0.000829523 6 6 0.002203539 0.000076904 0.001674058 7 6 0.000406930 0.000048629 0.000091913 8 6 -0.000225169 0.000080051 -0.000480380 9 1 0.000025117 -0.000015098 -0.000042460 10 1 0.000149169 -0.000005227 0.000026572 11 7 -0.001927601 -0.003350000 0.004798263 12 8 0.000558599 -0.001479591 0.003998117 13 8 0.000390364 0.004839408 -0.009709861 14 1 -0.000515079 -0.000098683 -0.000030867 15 1 -0.000048873 -0.000034952 -0.000067251 16 1 0.000274817 -0.000920781 -0.000425753 17 6 -0.000448065 0.000249724 -0.000096267 18 6 -0.000572649 -0.000864880 -0.000282619 19 6 -0.000149568 0.000511297 -0.001102256 20 6 -0.003430372 0.003360933 -0.001730982 21 6 -0.000875439 -0.000633905 0.000795021 22 6 0.000829176 0.000204616 -0.000261082 23 1 0.000104811 0.000102022 0.000071701 24 1 -0.000000366 -0.000126467 0.000145774 25 8 0.009609673 0.001906764 0.000850297 26 6 -0.002684523 -0.003160967 0.001408021 27 1 -0.001369826 -0.000866891 -0.000136814 28 1 -0.000095850 -0.000141449 0.000057551 29 1 -0.000242044 -0.000568527 -0.000203413 30 1 -0.001059329 -0.000229431 -0.000105462 31 1 -0.000118700 0.000047631 -0.000057490 32 1 0.000004802 -0.000018477 -0.000085362 33 8 -0.000151012 0.000207984 -0.000254817 34 1 0.000161875 -0.000170625 -0.000121801 35 1 0.003035372 0.003026005 0.004839568 36 8 -0.000955756 -0.000066793 -0.001013860 37 1 0.000284834 -0.000111985 0.000580325 ------------------------------------------------------------------- Cartesian Forces: Max 0.009709861 RMS 0.001911141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010804157 RMS 0.001458191 Search for a saddle point. Step number 22 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08018 -0.00228 0.00166 0.00251 0.00290 Eigenvalues --- 0.00358 0.00526 0.00806 0.01024 0.01247 Eigenvalues --- 0.01406 0.01620 0.01692 0.01726 0.01786 Eigenvalues --- 0.01879 0.01984 0.02005 0.02081 0.02146 Eigenvalues --- 0.02186 0.02336 0.02431 0.02533 0.02603 Eigenvalues --- 0.02678 0.02711 0.02753 0.02904 0.04557 Eigenvalues --- 0.04682 0.05497 0.05696 0.06156 0.07095 Eigenvalues --- 0.07394 0.08326 0.08417 0.08495 0.09156 Eigenvalues --- 0.10708 0.10720 0.11030 0.11075 0.11483 Eigenvalues --- 0.11809 0.11896 0.12515 0.12599 0.13829 Eigenvalues --- 0.14340 0.15208 0.15722 0.16323 0.16732 Eigenvalues --- 0.17128 0.17391 0.17487 0.17918 0.18269 Eigenvalues --- 0.19113 0.19337 0.19579 0.19741 0.20288 Eigenvalues --- 0.21001 0.21225 0.24453 0.24782 0.25107 Eigenvalues --- 0.27956 0.28419 0.29563 0.30439 0.31313 Eigenvalues --- 0.31615 0.32858 0.33115 0.33469 0.33535 Eigenvalues --- 0.33865 0.34678 0.35062 0.35165 0.35567 Eigenvalues --- 0.35801 0.36006 0.36037 0.36380 0.36524 Eigenvalues --- 0.37313 0.39409 0.40607 0.41150 0.41769 Eigenvalues --- 0.42629 0.43542 0.43619 0.44631 0.46034 Eigenvalues --- 0.49043 0.50631 0.51184 0.52570 0.53721 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69845 -0.66107 0.12262 -0.09177 0.08498 D7 D19 D1 D4 A11 1 -0.06005 0.05735 -0.05598 -0.05460 0.05426 RFO step: Lambda0=3.277146225D-05 Lambda=-2.56283992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11964851 RMS(Int)= 0.02605279 Iteration 2 RMS(Cart)= 0.02719030 RMS(Int)= 0.00258939 Iteration 3 RMS(Cart)= 0.00264941 RMS(Int)= 0.00026503 Iteration 4 RMS(Cart)= 0.00001582 RMS(Int)= 0.00026488 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 0.00175 0.00000 0.00461 0.00461 2.86253 R2 2.86496 0.00068 0.00000 0.00201 0.00201 2.86697 R3 2.07059 0.00001 0.00000 -0.00095 -0.00095 2.06964 R4 2.75420 0.00012 0.00000 0.00011 0.00011 2.75432 R5 2.74497 -0.00111 0.00000 0.00478 0.00478 2.74975 R6 2.06489 0.00034 0.00000 0.00091 0.00091 2.06580 R7 2.45285 0.00243 0.00000 -0.00935 -0.00935 2.44350 R8 2.68133 -0.00055 0.00000 -0.00363 -0.00363 2.67769 R9 2.68341 -0.00061 0.00000 -0.00386 -0.00386 2.67955 R10 2.60139 0.00009 0.00000 0.00081 0.00081 2.60220 R11 2.04454 0.00005 0.00000 -0.00005 -0.00005 2.04449 R12 2.64661 0.00094 0.00000 0.00099 0.00099 2.64761 R13 2.04273 -0.00045 0.00000 -0.00112 -0.00112 2.04161 R14 2.64962 -0.00012 0.00000 -0.00052 -0.00052 2.64909 R15 2.69913 -0.00130 0.00000 -0.00234 -0.00234 2.69680 R16 2.59794 0.00021 0.00000 0.00171 0.00171 2.59964 R17 2.04217 0.00004 0.00000 -0.00021 -0.00021 2.04196 R18 2.04857 -0.00003 0.00000 -0.00011 -0.00011 2.04846 R19 2.35017 -0.00195 0.00000 -0.00315 -0.00315 2.34702 R20 2.36855 -0.01080 0.00000 -0.03377 -0.03377 2.33478 R21 2.63267 0.00077 0.00000 0.00384 0.00385 2.63652 R22 2.64014 0.00039 0.00000 0.00073 0.00074 2.64087 R23 2.63371 -0.00043 0.00000 -0.00345 -0.00345 2.63026 R24 2.04819 -0.00010 0.00000 -0.00028 -0.00028 2.04791 R25 2.63821 -0.00136 0.00000 0.00167 0.00166 2.63987 R26 2.04145 0.00082 0.00000 0.00180 0.00180 2.04326 R27 2.64069 -0.00088 0.00000 -0.00237 -0.00237 2.63832 R28 2.59839 -0.00595 0.00000 -0.02608 -0.02608 2.57231 R29 2.62044 0.00072 0.00000 0.00352 0.00352 2.62396 R30 2.04752 -0.00018 0.00000 -0.00034 -0.00034 2.04718 R31 2.04970 0.00013 0.00000 0.00058 0.00058 2.05029 R32 2.67931 0.00636 0.00000 0.03187 0.03187 2.71119 R33 2.05344 0.00087 0.00000 0.00231 0.00231 2.05575 R34 2.06587 0.00004 0.00000 -0.00169 -0.00169 2.06418 R35 2.06630 0.00006 0.00000 -0.00049 -0.00049 2.06581 R36 1.82603 0.00010 0.00000 0.00005 0.00005 1.82607 R37 2.55094 0.00003 0.00000 0.03294 0.03294 2.58389 R38 1.82502 -0.00063 0.00000 -0.00145 -0.00145 1.82357 A1 1.96362 0.00119 0.00000 0.01424 0.01425 1.97786 A2 1.90997 -0.00035 0.00000 -0.00235 -0.00235 1.90761 A3 1.90110 -0.00014 0.00000 -0.00516 -0.00516 1.89594 A4 1.87609 -0.00024 0.00000 -0.00427 -0.00428 1.87181 A5 1.92905 -0.00061 0.00000 -0.00366 -0.00366 1.92540 A6 1.88218 0.00011 0.00000 0.00076 0.00074 1.88292 A7 2.08131 -0.00156 0.00000 -0.01933 -0.01875 2.06256 A8 1.94454 -0.00045 0.00000 -0.00247 -0.00395 1.94059 A9 1.79748 0.00467 0.00000 0.08442 0.08333 1.88081 A10 1.94279 0.00121 0.00000 -0.00203 -0.00179 1.94100 A11 1.89691 -0.00374 0.00000 -0.09222 -0.09142 1.80549 A12 1.76667 0.00020 0.00000 0.04408 0.04260 1.80927 A13 2.15652 -0.00029 0.00000 -0.00069 -0.00070 2.15582 A14 2.08911 0.00027 0.00000 0.00153 0.00152 2.09063 A15 2.03523 0.00001 0.00000 -0.00117 -0.00117 2.03406 A16 2.12556 0.00022 0.00000 0.00187 0.00187 2.12742 A17 2.08916 -0.00017 0.00000 0.00056 0.00056 2.08972 A18 2.06845 -0.00005 0.00000 -0.00242 -0.00242 2.06603 A19 2.09024 0.00009 0.00000 0.00115 0.00115 2.09139 A20 2.10958 -0.00032 0.00000 -0.00388 -0.00388 2.10570 A21 2.08334 0.00023 0.00000 0.00274 0.00274 2.08608 A22 2.09913 -0.00081 0.00000 -0.00484 -0.00484 2.09429 A23 2.08261 0.00333 0.00000 0.01807 0.01807 2.10067 A24 2.10144 -0.00252 0.00000 -0.01324 -0.01324 2.08820 A25 2.08293 0.00049 0.00000 0.00291 0.00291 2.08584 A26 2.08945 -0.00039 0.00000 -0.00265 -0.00265 2.08680 A27 2.11080 -0.00010 0.00000 -0.00026 -0.00026 2.11053 A28 2.13329 0.00001 0.00000 0.00008 0.00008 2.13337 A29 2.07125 -0.00002 0.00000 0.00046 0.00046 2.07171 A30 2.07864 0.00002 0.00000 -0.00054 -0.00054 2.07809 A31 2.06751 0.00521 0.00000 0.01936 0.01935 2.08686 A32 2.07908 -0.00141 0.00000 -0.00559 -0.00560 2.07348 A33 2.13660 -0.00379 0.00000 -0.01375 -0.01376 2.12284 A34 2.11767 0.00031 0.00000 0.00530 0.00521 2.12288 A35 2.11013 -0.00033 0.00000 -0.00397 -0.00405 2.10608 A36 2.05539 0.00002 0.00000 -0.00133 -0.00137 2.05402 A37 2.12578 -0.00037 0.00000 -0.00208 -0.00206 2.12371 A38 2.08804 0.00029 0.00000 0.00364 0.00363 2.09167 A39 2.06934 0.00009 0.00000 -0.00154 -0.00155 2.06779 A40 2.08519 0.00022 0.00000 0.00494 0.00495 2.09014 A41 2.08074 0.00061 0.00000 0.00225 0.00224 2.08298 A42 2.11725 -0.00083 0.00000 -0.00719 -0.00719 2.11006 A43 2.08549 0.00080 0.00000 -0.00296 -0.00297 2.08252 A44 2.18181 -0.00420 0.00000 -0.01693 -0.01693 2.16487 A45 2.01581 0.00340 0.00000 0.01980 0.01979 2.03560 A46 2.09508 -0.00031 0.00000 0.00054 0.00054 2.09562 A47 2.07683 0.00012 0.00000 0.00073 0.00072 2.07756 A48 2.11126 0.00019 0.00000 -0.00126 -0.00126 2.11000 A49 2.11940 -0.00037 0.00000 0.00090 0.00092 2.12032 A50 2.08600 0.00012 0.00000 -0.00064 -0.00065 2.08535 A51 2.07777 0.00024 0.00000 -0.00025 -0.00026 2.07751 A52 2.06706 -0.00263 0.00000 -0.00698 -0.00698 2.06007 A53 1.84098 0.00202 0.00000 0.00993 0.00993 1.85091 A54 1.94203 -0.00030 0.00000 -0.00218 -0.00218 1.93984 A55 1.94369 0.00052 0.00000 -0.00330 -0.00330 1.94039 A56 1.91274 -0.00061 0.00000 -0.00305 -0.00305 1.90970 A57 1.90945 -0.00092 0.00000 -0.00042 -0.00042 1.90903 A58 1.91349 -0.00066 0.00000 -0.00069 -0.00070 1.91280 A59 1.88066 0.00044 0.00000 0.00294 0.00294 1.88360 A60 1.82233 0.00020 0.00000 0.02542 0.02542 1.84774 A61 3.10755 0.00190 0.00000 0.04345 0.04377 3.15132 A62 3.14838 0.00060 0.00000 -0.00325 -0.00312 3.14526 D1 -3.07985 0.00045 0.00000 0.01035 0.01069 -3.06916 D2 0.90221 0.00068 0.00000 0.03606 0.03628 0.93849 D3 -0.97852 -0.00165 0.00000 -0.05407 -0.05464 -1.03316 D4 -0.99560 0.00066 0.00000 0.01249 0.01283 -0.98276 D5 2.98647 0.00090 0.00000 0.03821 0.03842 3.02489 D6 1.10573 -0.00143 0.00000 -0.05193 -0.05249 1.05324 D7 1.05817 0.00052 0.00000 0.00908 0.00943 1.06759 D8 -1.24296 0.00075 0.00000 0.03479 0.03502 -1.20794 D9 -3.12369 -0.00158 0.00000 -0.05534 -0.05590 3.10360 D10 -1.12611 -0.00018 0.00000 0.11740 0.11739 -1.00872 D11 2.01585 -0.00000 0.00000 0.13990 0.13990 2.15575 D12 3.05321 -0.00031 0.00000 0.11448 0.11448 -3.11550 D13 -0.08802 -0.00013 0.00000 0.13697 0.13699 0.04897 D14 1.00330 0.00004 0.00000 0.11808 0.11807 1.12137 D15 -2.13793 0.00021 0.00000 0.14058 0.14058 -1.99735 D16 3.10962 0.00051 0.00000 0.02114 0.02114 3.13076 D17 0.94387 -0.00049 0.00000 0.00917 0.00917 0.95304 D18 -1.10230 0.00008 0.00000 0.01590 0.01590 -1.08640 D19 0.48586 0.00106 0.00000 0.01838 0.01890 0.50476 D20 -2.73158 0.00106 0.00000 0.01288 0.01339 -2.71818 D21 2.78775 0.00011 0.00000 -0.00750 -0.00764 2.78010 D22 -0.42969 0.00010 0.00000 -0.01300 -0.01315 -0.44283 D23 -1.56442 -0.00107 0.00000 -0.00637 -0.00674 -1.57116 D24 1.50133 -0.00108 0.00000 -0.01188 -0.01225 1.48908 D25 0.51785 0.00066 0.00000 0.41020 0.41164 0.92949 D26 2.74138 -0.00027 0.00000 0.38729 0.38717 3.12855 D27 -1.50061 -0.00013 0.00000 0.37565 0.37432 -1.12629 D28 3.06658 -0.00004 0.00000 -0.00644 -0.00643 3.06015 D29 -0.08183 -0.00003 0.00000 -0.00501 -0.00500 -0.08683 D30 -0.00133 -0.00004 0.00000 -0.00120 -0.00120 -0.00253 D31 3.13345 -0.00003 0.00000 0.00023 0.00023 3.13368 D32 -3.07067 0.00006 0.00000 0.00652 0.00653 -3.06415 D33 0.07455 0.00005 0.00000 0.00573 0.00573 0.08028 D34 0.00024 0.00004 0.00000 0.00141 0.00141 0.00165 D35 -3.13772 0.00003 0.00000 0.00061 0.00061 -3.13711 D36 0.00193 0.00000 0.00000 -0.00041 -0.00041 0.00151 D37 3.13638 0.00003 0.00000 0.00116 0.00116 3.13754 D38 -3.13293 -0.00001 0.00000 -0.00183 -0.00183 -3.13476 D39 0.00153 0.00003 0.00000 -0.00026 -0.00026 0.00126 D40 -0.00141 0.00004 0.00000 0.00190 0.00190 0.00049 D41 3.13378 0.00003 0.00000 0.00065 0.00064 3.13442 D42 -3.13597 0.00001 0.00000 0.00038 0.00038 -3.13559 D43 -0.00079 0.00000 0.00000 -0.00087 -0.00088 -0.00167 D44 0.00034 -0.00004 0.00000 -0.00170 -0.00170 -0.00136 D45 3.13689 -0.00003 0.00000 -0.00193 -0.00193 3.13496 D46 -3.13477 -0.00005 0.00000 -0.00055 -0.00056 -3.13533 D47 0.00178 -0.00004 0.00000 -0.00078 -0.00079 0.00099 D48 0.00923 0.00017 0.00000 -0.00140 -0.00140 0.00783 D49 -3.12967 -0.00026 0.00000 -0.00875 -0.00875 -3.13842 D50 -3.13878 0.00017 0.00000 -0.00262 -0.00263 -3.14141 D51 0.00551 -0.00026 0.00000 -0.00997 -0.00997 -0.00447 D52 0.00023 -0.00000 0.00000 0.00001 0.00001 0.00024 D53 3.13818 0.00001 0.00000 0.00081 0.00081 3.13899 D54 -3.13625 -0.00001 0.00000 0.00025 0.00025 -3.13601 D55 0.00169 0.00000 0.00000 0.00105 0.00105 0.00274 D56 3.13643 0.00009 0.00000 0.01871 0.01877 -3.12798 D57 -0.01278 0.00012 0.00000 0.02105 0.02109 0.00831 D58 -0.00552 -0.00008 0.00000 -0.00311 -0.00309 -0.00861 D59 3.12846 -0.00005 0.00000 -0.00077 -0.00078 3.12768 D60 -3.13488 -0.00009 0.00000 -0.02009 -0.02002 3.12829 D61 0.01245 -0.00015 0.00000 -0.02286 -0.02281 -0.01036 D62 0.00707 0.00009 0.00000 0.00163 0.00163 0.00869 D63 -3.12878 0.00002 0.00000 -0.00114 -0.00117 -3.12996 D64 -0.00169 0.00006 0.00000 0.00420 0.00419 0.00251 D65 3.13972 0.00007 0.00000 0.00469 0.00466 -3.13880 D66 -3.13574 0.00003 0.00000 0.00186 0.00189 -3.13386 D67 0.00567 0.00004 0.00000 0.00236 0.00236 0.00802 D68 0.00748 -0.00003 0.00000 -0.00371 -0.00371 0.00377 D69 -3.12050 -0.00005 0.00000 0.00462 0.00453 -3.11597 D70 -3.13393 -0.00004 0.00000 -0.00422 -0.00419 -3.13812 D71 0.02128 -0.00006 0.00000 0.00411 0.00405 0.02533 D72 -0.00599 0.00004 0.00000 0.00231 0.00231 -0.00368 D73 3.12959 0.00004 0.00000 0.00331 0.00333 3.13292 D74 3.12325 -0.00000 0.00000 -0.00551 -0.00560 3.11765 D75 -0.02435 0.00000 0.00000 -0.00451 -0.00457 -0.02892 D76 -0.24633 0.00155 0.00000 -0.02572 -0.02573 -0.27206 D77 2.90838 0.00154 0.00000 -0.01755 -0.01754 2.89084 D78 -0.00140 -0.00007 0.00000 -0.00127 -0.00128 -0.00268 D79 3.13447 0.00000 0.00000 0.00149 0.00151 3.13598 D80 -3.13686 -0.00007 0.00000 -0.00230 -0.00233 -3.13919 D81 -0.00099 -0.00001 0.00000 0.00046 0.00045 -0.00053 D82 -2.99845 -0.00019 0.00000 0.12001 0.12001 -2.87844 D83 -0.92564 0.00012 0.00000 0.12113 0.12113 -0.80451 D84 1.21499 -0.00057 0.00000 0.11634 0.11634 1.33133 Item Value Threshold Converged? Maximum Force 0.010804 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.945170 0.001800 NO RMS Displacement 0.133984 0.001200 NO Predicted change in Energy=-2.076826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014076 0.083080 0.098167 2 6 0 0.041838 -0.008903 1.609125 3 6 0 1.348807 -0.025583 2.248561 4 6 0 2.495939 0.600446 1.700845 5 6 0 3.693828 0.645035 2.378537 6 6 0 3.799550 0.058030 3.646289 7 6 0 2.687677 -0.573070 4.221272 8 6 0 1.497372 -0.608665 3.532520 9 1 0 0.642872 -1.100680 3.982853 10 1 0 2.778660 -1.028913 5.196737 11 7 0 5.037846 0.089944 4.354930 12 8 0 6.021972 0.649636 3.844266 13 8 0 5.099653 -0.439607 5.469493 14 1 0 4.557051 1.124533 1.940201 15 1 0 2.442405 1.055571 0.720797 16 1 0 -0.589919 -0.820673 1.979189 17 6 0 -1.426349 0.193038 -0.445061 18 6 0 -2.391466 -0.777903 -0.176057 19 6 0 -3.682886 -0.686169 -0.687068 20 6 0 -4.033900 0.399068 -1.493633 21 6 0 -3.078267 1.376045 -1.779089 22 6 0 -1.795047 1.266772 -1.260006 23 1 0 -1.064218 2.032872 -1.496921 24 1 0 -3.353116 2.211425 -2.411685 25 8 0 -5.276733 0.590543 -2.014778 26 6 0 -6.186018 -0.519212 -2.015262 27 1 0 -6.988906 -0.249882 -2.698095 28 1 0 -5.697066 -1.429086 -2.370526 29 1 0 -6.600089 -0.690896 -1.018213 30 1 0 -4.401760 -1.458983 -0.452398 31 1 0 -2.139527 -1.632232 0.441249 32 1 0 0.530611 0.974549 -0.230587 33 8 0 0.655155 -1.083130 -0.464373 34 1 0 0.604936 -1.019127 -1.427260 35 1 0 -0.514601 1.054657 2.089934 36 8 0 -1.115170 2.175631 2.592263 37 1 0 -1.983906 2.219283 2.174410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514788 0.000000 3 C 2.548226 1.455103 0.000000 4 C 3.022651 2.530282 1.416974 0.000000 5 C 4.389126 3.789018 2.442487 1.377023 0.000000 6 C 5.208987 4.274917 2.822548 2.403824 1.401053 7 C 4.972927 3.760593 2.446202 2.786836 2.427302 8 C 3.815464 2.485506 1.417958 2.411248 2.779903 9 H 4.113837 2.681008 2.159154 3.396358 3.863895 10 H 5.918726 4.626183 3.426790 3.867299 3.403218 11 N 6.606208 5.701693 4.249605 3.710265 2.453699 12 O 7.126578 6.418062 4.984041 4.126691 2.751115 13 O 7.434687 6.377259 4.961316 4.697206 3.564660 14 H 5.037153 4.667058 3.422087 2.140127 1.080375 15 H 2.714352 2.772175 2.167698 1.081897 2.117239 16 H 2.164858 1.093177 2.112673 3.408749 4.545137 17 C 1.517137 2.532990 3.873615 4.489459 5.864574 18 C 2.543319 3.114355 4.520443 5.413809 6.751407 19 C 3.829949 4.427727 5.862784 6.747991 8.098515 20 C 4.335050 5.138598 6.569466 7.272141 8.647079 21 C 3.819046 4.809692 6.146992 6.616893 7.980069 22 C 2.533302 3.637776 4.885085 5.255777 6.614628 23 H 2.729248 3.878109 4.908011 4.995225 6.291603 24 H 4.688112 5.711610 6.987860 7.329366 8.663672 25 O 5.693647 6.463684 7.902750 8.615125 9.988751 26 C 6.551505 7.223766 8.671647 9.509967 10.875307 27 H 7.521848 8.248733 9.697277 10.489806 11.861445 28 H 6.377889 7.126680 8.541084 9.371253 10.725878 29 H 6.724649 7.175181 8.619710 9.581156 10.921875 30 H 4.683253 5.108638 6.512975 7.513718 8.830608 31 H 2.752734 2.959305 4.244546 5.297073 6.554927 32 H 1.095207 2.142573 2.795691 2.780809 4.113642 33 O 1.457521 2.414440 2.993254 3.303193 4.505799 34 H 1.981151 3.249194 3.879708 3.997993 5.176367 35 H 2.271920 1.293043 2.159715 3.069372 4.238155 36 O 3.436814 2.660341 3.321845 4.039299 5.051224 37 H 3.571328 3.063985 4.018943 4.786848 5.895472 6 7 8 9 10 6 C 0.000000 7 C 1.401840 0.000000 8 C 2.399469 1.375672 0.000000 9 H 3.379424 2.125193 1.083997 0.000000 10 H 2.151175 1.080557 2.141945 2.457693 0.000000 11 N 1.427083 2.445556 3.701266 4.568569 2.657894 12 O 2.308322 3.571368 4.706646 5.658404 3.894327 13 O 2.293901 2.719099 4.093516 4.744472 2.410122 14 H 2.149878 3.402896 3.860193 4.944168 4.290109 15 H 3.375713 3.868586 3.401258 4.304504 4.948958 16 H 4.776901 3.978804 2.610472 2.369144 4.662971 17 C 6.638328 6.267918 5.001202 5.055868 7.141789 18 C 7.323783 6.721321 5.376360 5.158287 7.460571 19 C 8.678633 8.042927 6.681766 6.379041 8.745754 20 C 9.375396 8.876079 7.541399 7.356176 9.654592 21 C 8.858683 8.546899 7.286202 7.292531 9.420699 22 C 7.538721 7.316027 6.109468 6.247868 8.238841 23 H 7.349072 7.318838 6.231752 6.539207 8.303451 24 H 9.617525 9.393653 8.173965 8.235780 10.294977 25 O 10.710284 10.182050 8.837370 8.594971 10.932426 26 C 11.493387 10.846185 9.477361 9.107647 11.516865 27 H 12.519458 11.900351 10.534050 10.178554 12.583347 28 H 11.340163 10.699929 9.342322 8.981541 11.369324 29 H 11.422389 10.664365 9.288961 8.811303 11.256144 30 H 9.293119 8.537456 7.169545 6.726674 9.146372 31 H 6.957148 6.221921 4.881668 4.535113 6.867840 32 H 5.153266 5.183349 4.195494 4.698112 6.206725 33 O 5.299718 5.132892 4.112128 4.447278 6.046518 34 H 6.091529 6.036778 5.056118 5.410860 6.971550 35 H 4.693336 4.176922 2.982571 3.093277 4.983880 36 O 5.454326 4.966958 3.932144 3.969718 5.675764 37 H 6.347111 5.814686 4.686262 4.603540 6.509015 11 12 13 14 15 11 N 0.000000 12 O 1.241990 0.000000 13 O 1.235514 2.162981 0.000000 14 H 2.670666 2.448874 3.898314 0.000000 15 H 4.568990 4.768033 5.643282 2.442013 0.000000 16 H 6.176172 7.025484 6.685706 5.502422 3.781380 17 C 8.052103 8.607223 8.830113 6.508321 4.131640 18 C 8.745151 9.433281 9.386349 7.508641 5.247121 19 C 10.103230 10.793592 10.728329 8.836161 6.521881 20 C 10.798047 11.387559 11.515654 9.280191 6.875843 21 C 10.254342 10.722133 11.077766 8.496732 6.068769 22 C 8.921932 9.356294 9.784415 7.114121 4.682328 23 H 8.674925 8.980852 9.624832 6.651132 4.262605 24 H 10.986173 11.378417 11.857075 9.093458 6.688535 25 O 12.133191 12.727632 12.835300 10.612743 8.202726 26 C 12.919967 13.591737 13.542314 11.565515 9.187799 27 H 13.946448 14.590907 14.590365 12.518464 10.116455 28 H 12.758430 13.426860 13.379615 11.412723 9.054324 29 H 12.842192 13.592540 13.380487 11.684595 9.372353 30 H 10.705874 11.470039 11.242099 9.625975 7.385254 31 H 8.354488 9.132224 8.894455 7.395321 5.319449 32 H 6.490351 6.845805 7.440894 4.576793 2.136973 33 O 6.618894 7.097152 7.441670 5.087292 3.028685 34 H 7.369833 7.740674 8.252486 5.617320 3.506395 35 H 6.073758 6.780008 6.721167 5.074343 3.258592 36 O 6.731767 7.405063 7.330890 5.805522 4.172920 37 H 7.654656 8.327442 8.252520 6.636072 4.802026 16 17 18 19 20 16 H 0.000000 17 C 2.757574 0.000000 18 C 2.809357 1.395184 0.000000 19 C 4.085764 2.433830 1.391874 0.000000 20 C 5.040760 2.818026 2.412230 1.396960 0.000000 21 C 5.014190 2.430631 2.771443 2.410561 1.396139 22 C 4.037592 1.397491 2.389845 2.776000 2.412458 23 H 4.522280 2.150009 3.377383 3.860889 3.389444 24 H 6.009047 3.413785 3.854722 3.388083 2.142644 25 O 6.317399 4.177018 3.684875 2.435807 1.361209 26 C 6.882067 5.062339 4.224716 2.838599 2.397280 27 H 7.946687 6.017838 5.270288 3.894142 3.256368 28 H 6.735959 4.957592 4.020787 2.728163 2.622444 29 H 6.717395 5.279907 4.292936 2.935941 2.828316 30 H 4.566201 3.403277 2.140448 1.081245 2.161445 31 H 2.329200 2.150762 1.083706 2.133094 3.385055 32 H 3.059660 2.118124 3.407725 4.551913 4.770872 33 O 2.755012 2.441647 3.075417 4.361854 5.024294 34 H 3.615378 2.561284 3.256090 4.363962 4.851235 35 H 1.880106 2.828404 3.466354 4.558536 5.065295 36 O 3.103157 3.640445 4.244512 5.053422 5.326321 37 H 3.350022 3.358298 3.830656 4.417719 4.579323 21 22 23 24 25 21 C 0.000000 22 C 1.388539 0.000000 23 H 2.137155 1.084964 0.000000 24 H 1.083319 2.155530 2.471381 0.000000 25 O 2.346448 3.626169 4.482607 2.546585 0.000000 26 C 3.647725 4.800081 5.745837 3.954601 1.434698 27 H 4.333741 5.598617 6.461866 4.399890 2.026024 28 H 3.882868 4.871001 5.849069 4.330025 2.093355 29 H 4.153843 5.194165 6.188209 4.572534 2.094397 30 H 3.398401 3.857062 4.941990 4.290729 2.721611 31 H 3.854979 3.378930 4.283197 4.938191 4.562331 32 H 3.947538 2.560036 2.295023 4.622811 6.087367 33 O 4.659878 3.486914 3.705654 5.541873 6.355489 34 H 4.407563 3.318618 3.479313 5.203050 6.126193 35 H 4.652420 3.592581 3.758259 5.446086 6.304123 36 O 4.858169 4.015997 4.091993 5.481713 6.407491 37 H 4.187939 3.569056 3.789360 4.786133 5.571786 26 27 28 29 30 26 C 0.000000 27 H 1.087855 0.000000 28 H 1.092317 1.779515 0.000000 29 H 1.093178 1.779797 1.785812 0.000000 30 H 2.551331 3.632961 2.314719 2.396404 0.000000 31 H 4.862854 5.939937 4.539100 4.786727 2.438508 32 H 7.108410 8.008181 7.010047 7.364845 5.504504 33 O 7.037394 8.007215 6.641071 7.286917 5.070878 34 H 6.834670 7.737777 6.385377 7.224087 5.119652 35 H 7.175979 8.157431 7.274794 7.052708 5.281273 36 O 7.362403 8.268723 7.656176 7.164974 5.769060 37 H 6.535324 7.408651 6.910470 6.322272 5.125991 31 32 33 34 35 31 H 0.000000 32 H 3.791610 0.000000 33 O 2.988631 2.074659 0.000000 34 H 3.376285 2.326433 0.966317 0.000000 35 H 3.546536 2.546312 3.530290 4.233744 0.000000 36 O 4.491769 3.481332 4.805892 5.414960 1.367333 37 H 4.226374 3.695426 4.983348 5.491942 1.876793 36 37 36 O 0.000000 37 H 0.964992 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.678074 0.809203 -0.303624 2 6 0 0.185437 -0.413703 -0.072472 3 6 0 1.630903 -0.252458 -0.116663 4 6 0 2.294663 0.952072 0.224430 5 6 0 3.668346 1.040363 0.261731 6 6 0 4.447448 -0.082888 -0.045281 7 6 0 3.828135 -1.292377 -0.389870 8 6 0 2.454776 -1.365433 -0.421827 9 1 0 1.983448 -2.303582 -0.691597 10 1 0 4.435763 -2.152651 -0.631368 11 7 0 5.871975 -0.001761 -0.018695 12 8 0 6.419181 1.070461 0.286991 13 8 0 6.530855 -1.009002 -0.297685 14 1 0 4.153617 1.970184 0.520873 15 1 0 1.716092 1.835538 0.459468 16 1 0 -0.138532 -1.250010 -0.697508 17 6 0 -2.161184 0.537879 -0.134888 18 6 0 -2.818725 -0.431062 -0.893394 19 6 0 -4.182534 -0.669773 -0.750721 20 6 0 -4.924157 0.074758 0.169696 21 6 0 -4.283539 1.053624 0.931689 22 6 0 -2.922102 1.277063 0.774833 23 1 0 -2.442417 2.045557 1.371881 24 1 0 -4.864661 1.633842 1.638246 25 8 0 -6.253530 -0.105173 0.400521 26 6 0 -7.008145 -0.860464 -0.557836 27 1 0 -8.055231 -0.658529 -0.342746 28 1 0 -6.779245 -0.543470 -1.577775 29 1 0 -6.816838 -1.931872 -0.455255 30 1 0 -4.653301 -1.431856 -1.356278 31 1 0 -2.264953 -1.015619 -1.618685 32 1 0 -0.405897 1.586245 0.418598 33 8 0 -0.406742 1.325007 -1.639548 34 1 0 -0.969363 2.098028 -1.779782 35 1 0 -0.034042 -0.829632 1.132017 36 8 0 -0.279624 -1.271798 2.402363 37 1 0 -1.236869 -1.376637 2.464811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0711988 0.0965504 0.0955516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.3361164578 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.21D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.005720 -0.001424 -0.001270 Ang= -0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2312 2238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2342 2214. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42196928 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880977 0.001081748 0.000665175 2 6 0.000821376 0.000473483 0.000391864 3 6 0.001610805 -0.001397753 0.000132981 4 6 0.000008567 0.000248443 -0.000119524 5 6 0.000821267 -0.000048576 0.000873445 6 6 -0.001368384 0.000062098 -0.001504246 7 6 -0.000255902 0.000055803 -0.000056466 8 6 0.000116140 -0.000013029 0.000230987 9 1 0.000011648 -0.000093821 0.000008457 10 1 -0.000114338 -0.000045611 -0.000047173 11 7 0.000437950 0.002508173 -0.003408940 12 8 0.000086851 0.001491582 -0.003462037 13 8 -0.000080933 -0.004098610 0.007809631 14 1 0.000384481 0.000122203 -0.000043034 15 1 0.000081586 -0.000071358 0.000009280 16 1 0.000083295 0.000577614 0.000305965 17 6 -0.000146580 0.000005031 0.000271927 18 6 0.000228334 0.000026584 -0.000375374 19 6 0.000623737 -0.000674659 -0.000265549 20 6 0.002515052 -0.000259842 0.003287002 21 6 -0.000132030 0.000456885 0.000196679 22 6 -0.000192565 -0.000248095 0.000286084 23 1 -0.000097458 0.000011518 0.000106716 24 1 -0.000032833 0.000119062 0.000038138 25 8 -0.003885722 -0.002973251 -0.004350558 26 6 0.000368135 0.002030943 0.000830283 27 1 0.000079918 0.000588884 0.000482331 28 1 0.000069609 0.000551907 -0.000329947 29 1 0.000615914 0.000017499 -0.000059979 30 1 -0.000024750 0.000212960 0.000256700 31 1 0.000001295 0.000034392 0.000013832 32 1 0.000026197 -0.000048089 -0.000344530 33 8 0.000245670 -0.000295808 0.000268714 34 1 -0.000170554 0.000055413 0.000102946 35 1 -0.002548596 -0.001109053 -0.003186282 36 8 0.000359385 0.001153189 0.001471372 37 1 0.000334411 -0.000507858 -0.000486873 ------------------------------------------------------------------- Cartesian Forces: Max 0.007809631 RMS 0.001392545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008797888 RMS 0.001005527 Search for a saddle point. Step number 23 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08022 -0.00004 0.00175 0.00253 0.00287 Eigenvalues --- 0.00357 0.00526 0.00807 0.01019 0.01247 Eigenvalues --- 0.01407 0.01624 0.01693 0.01727 0.01786 Eigenvalues --- 0.01879 0.01991 0.02005 0.02086 0.02147 Eigenvalues --- 0.02187 0.02336 0.02432 0.02535 0.02604 Eigenvalues --- 0.02679 0.02711 0.02754 0.02905 0.04565 Eigenvalues --- 0.04691 0.05597 0.05718 0.06157 0.07097 Eigenvalues --- 0.07394 0.08329 0.08418 0.08496 0.09198 Eigenvalues --- 0.10709 0.10721 0.11032 0.11081 0.11486 Eigenvalues --- 0.11809 0.11897 0.12515 0.12600 0.13830 Eigenvalues --- 0.14340 0.15239 0.15724 0.16335 0.16737 Eigenvalues --- 0.17139 0.17394 0.17491 0.17927 0.18272 Eigenvalues --- 0.19114 0.19338 0.19581 0.19747 0.20289 Eigenvalues --- 0.21007 0.21231 0.24464 0.24788 0.25144 Eigenvalues --- 0.27959 0.28463 0.29571 0.30454 0.31313 Eigenvalues --- 0.31622 0.32860 0.33119 0.33469 0.33542 Eigenvalues --- 0.33866 0.34680 0.35063 0.35168 0.35567 Eigenvalues --- 0.35802 0.36008 0.36038 0.36380 0.36525 Eigenvalues --- 0.37315 0.39414 0.40728 0.41151 0.41877 Eigenvalues --- 0.42635 0.43542 0.43624 0.44634 0.46036 Eigenvalues --- 0.49050 0.50639 0.51184 0.52570 0.54059 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69860 -0.66101 0.12276 -0.09141 0.08519 D7 D19 D1 A11 D4 1 -0.05947 0.05718 -0.05549 0.05472 -0.05411 RFO step: Lambda0=5.974141469D-06 Lambda=-1.69347818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08896109 RMS(Int)= 0.00620903 Iteration 2 RMS(Cart)= 0.01122286 RMS(Int)= 0.00012595 Iteration 3 RMS(Cart)= 0.00018828 RMS(Int)= 0.00002224 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00100 0.00000 -0.00136 -0.00136 2.86118 R2 2.86697 -0.00014 0.00000 -0.00026 -0.00026 2.86672 R3 2.06964 0.00008 0.00000 0.00053 0.00053 2.07017 R4 2.75432 0.00008 0.00000 -0.00073 -0.00073 2.75358 R5 2.74975 0.00176 0.00000 -0.00021 -0.00021 2.74954 R6 2.06580 -0.00037 0.00000 -0.00032 -0.00032 2.06549 R7 2.44350 -0.00040 0.00000 0.01003 0.01003 2.45352 R8 2.67769 0.00028 0.00000 0.00116 0.00116 2.67885 R9 2.67955 0.00035 0.00000 0.00103 0.00103 2.68058 R10 2.60220 0.00012 0.00000 -0.00028 -0.00028 2.60192 R11 2.04449 -0.00004 0.00000 0.00007 0.00007 2.04456 R12 2.64761 -0.00077 0.00000 -0.00019 -0.00019 2.64741 R13 2.04161 0.00038 0.00000 0.00042 0.00042 2.04203 R14 2.64909 0.00005 0.00000 0.00012 0.00012 2.64922 R15 2.69680 0.00085 0.00000 -0.00020 -0.00020 2.69659 R16 2.59964 -0.00012 0.00000 -0.00044 -0.00044 2.59920 R17 2.04196 -0.00003 0.00000 0.00008 0.00008 2.04203 R18 2.04846 0.00004 0.00000 0.00005 0.00005 2.04851 R19 2.34702 0.00216 0.00000 0.00190 0.00190 2.34892 R20 2.33478 0.00880 0.00000 0.01093 0.01093 2.34571 R21 2.63652 -0.00016 0.00000 -0.00177 -0.00178 2.63474 R22 2.64087 -0.00038 0.00000 -0.00018 -0.00019 2.64069 R23 2.63026 0.00011 0.00000 0.00179 0.00179 2.63205 R24 2.04791 -0.00002 0.00000 0.00005 0.00005 2.04795 R25 2.63987 0.00050 0.00000 -0.00089 -0.00088 2.63899 R26 2.04326 -0.00008 0.00000 -0.00058 -0.00058 2.04267 R27 2.63832 -0.00004 0.00000 0.00096 0.00097 2.63929 R28 2.57231 0.00385 0.00000 0.00749 0.00749 2.57980 R29 2.62396 -0.00032 0.00000 -0.00178 -0.00178 2.62218 R30 2.04718 0.00008 0.00000 0.00012 0.00012 2.04730 R31 2.05029 -0.00008 0.00000 -0.00026 -0.00026 2.05002 R32 2.71119 -0.00318 0.00000 -0.00858 -0.00858 2.70260 R33 2.05575 -0.00022 0.00000 -0.00074 -0.00074 2.05501 R34 2.06418 -0.00032 0.00000 0.00106 0.00106 2.06524 R35 2.06581 -0.00029 0.00000 -0.00048 -0.00048 2.06533 R36 1.82607 -0.00009 0.00000 -0.00001 -0.00001 1.82607 R37 2.58389 0.00059 0.00000 -0.01395 -0.01395 2.56994 R38 1.82357 -0.00011 0.00000 0.00037 0.00037 1.82394 A1 1.97786 -0.00018 0.00000 -0.00621 -0.00621 1.97166 A2 1.90761 0.00021 0.00000 0.00252 0.00252 1.91013 A3 1.89594 -0.00018 0.00000 0.00058 0.00058 1.89652 A4 1.87181 -0.00007 0.00000 0.00126 0.00126 1.87306 A5 1.92540 0.00023 0.00000 0.00250 0.00250 1.92789 A6 1.88292 -0.00000 0.00000 -0.00040 -0.00040 1.88251 A7 2.06256 0.00064 0.00000 0.00470 0.00472 2.06728 A8 1.94059 0.00030 0.00000 0.00052 0.00045 1.94105 A9 1.88081 -0.00215 0.00000 -0.02066 -0.02073 1.86008 A10 1.94100 -0.00066 0.00000 0.00107 0.00108 1.94208 A11 1.80549 0.00183 0.00000 0.02222 0.02227 1.82777 A12 1.80927 -0.00004 0.00000 -0.00966 -0.00978 1.79949 A13 2.15582 0.00026 0.00000 -0.00080 -0.00080 2.15502 A14 2.09063 -0.00026 0.00000 0.00010 0.00010 2.09073 A15 2.03406 -0.00001 0.00000 0.00058 0.00057 2.03463 A16 2.12742 -0.00016 0.00000 -0.00065 -0.00065 2.12677 A17 2.08972 0.00014 0.00000 -0.00036 -0.00036 2.08936 A18 2.06603 0.00002 0.00000 0.00101 0.00101 2.06704 A19 2.09139 -0.00006 0.00000 -0.00047 -0.00047 2.09091 A20 2.10570 0.00018 0.00000 0.00132 0.00132 2.10702 A21 2.08608 -0.00012 0.00000 -0.00084 -0.00084 2.08524 A22 2.09429 0.00055 0.00000 0.00164 0.00164 2.09593 A23 2.10067 -0.00242 0.00000 -0.00621 -0.00621 2.09447 A24 2.08820 0.00187 0.00000 0.00457 0.00457 2.09277 A25 2.08584 -0.00033 0.00000 -0.00095 -0.00095 2.08489 A26 2.08680 0.00029 0.00000 0.00086 0.00086 2.08766 A27 2.11053 0.00004 0.00000 0.00008 0.00008 2.11062 A28 2.13337 0.00002 0.00000 -0.00014 -0.00014 2.13323 A29 2.07171 0.00003 0.00000 -0.00002 -0.00002 2.07169 A30 2.07809 -0.00004 0.00000 0.00016 0.00016 2.07825 A31 2.08686 -0.00435 0.00000 -0.00733 -0.00733 2.07953 A32 2.07348 0.00148 0.00000 0.00257 0.00257 2.07605 A33 2.12284 0.00287 0.00000 0.00477 0.00477 2.12761 A34 2.12288 0.00035 0.00000 -0.00165 -0.00166 2.12122 A35 2.10608 -0.00037 0.00000 0.00109 0.00108 2.10716 A36 2.05402 0.00002 0.00000 0.00074 0.00072 2.05474 A37 2.12371 0.00000 0.00000 0.00054 0.00054 2.12425 A38 2.09167 -0.00002 0.00000 -0.00176 -0.00176 2.08990 A39 2.06779 0.00001 0.00000 0.00121 0.00120 2.06900 A40 2.09014 -0.00014 0.00000 -0.00196 -0.00194 2.08820 A41 2.08298 0.00005 0.00000 -0.00051 -0.00052 2.08246 A42 2.11006 0.00009 0.00000 0.00247 0.00246 2.11253 A43 2.08252 -0.00012 0.00000 0.00134 0.00129 2.08382 A44 2.16487 0.00149 0.00000 0.00694 0.00686 2.17173 A45 2.03560 -0.00137 0.00000 -0.00787 -0.00796 2.02764 A46 2.09562 -0.00001 0.00000 -0.00033 -0.00030 2.09532 A47 2.07756 0.00002 0.00000 -0.00018 -0.00019 2.07736 A48 2.11000 -0.00001 0.00000 0.00051 0.00050 2.11049 A49 2.12032 0.00024 0.00000 -0.00032 -0.00031 2.12001 A50 2.08535 -0.00010 0.00000 0.00028 0.00027 2.08562 A51 2.07751 -0.00013 0.00000 0.00005 0.00004 2.07755 A52 2.06007 0.00191 0.00000 0.00379 0.00379 2.06387 A53 1.85091 -0.00055 0.00000 -0.00323 -0.00323 1.84768 A54 1.93984 -0.00036 0.00000 0.00087 0.00087 1.94071 A55 1.94039 -0.00030 0.00000 0.00019 0.00019 1.94057 A56 1.90970 0.00049 0.00000 0.00049 0.00049 1.91018 A57 1.90903 0.00033 0.00000 0.00132 0.00132 1.91035 A58 1.91280 0.00038 0.00000 0.00031 0.00031 1.91310 A59 1.88360 -0.00026 0.00000 -0.00102 -0.00102 1.88258 A60 1.84774 -0.00135 0.00000 -0.01267 -0.01267 1.83508 A61 3.15132 -0.00186 0.00000 -0.02313 -0.02313 3.12819 A62 3.14526 -0.00013 0.00000 0.00562 0.00562 3.15089 D1 -3.06916 -0.00038 0.00000 -0.01466 -0.01464 -3.08380 D2 0.93849 -0.00034 0.00000 -0.02133 -0.02130 0.91718 D3 -1.03316 0.00076 0.00000 0.00139 0.00134 -1.03182 D4 -0.98276 -0.00044 0.00000 -0.01534 -0.01532 -0.99808 D5 3.02489 -0.00039 0.00000 -0.02201 -0.02199 3.00290 D6 1.05324 0.00071 0.00000 0.00071 0.00065 1.05390 D7 1.06759 -0.00042 0.00000 -0.01407 -0.01405 1.05355 D8 -1.20794 -0.00038 0.00000 -0.02074 -0.02071 -1.22865 D9 3.10360 0.00072 0.00000 0.00198 0.00193 3.10553 D10 -1.00872 -0.00016 0.00000 -0.08759 -0.08759 -1.09631 D11 2.15575 -0.00015 0.00000 -0.09738 -0.09738 2.05837 D12 -3.11550 -0.00027 0.00000 -0.08777 -0.08777 3.07992 D13 0.04897 -0.00026 0.00000 -0.09756 -0.09756 -0.04859 D14 1.12137 -0.00035 0.00000 -0.08937 -0.08937 1.03200 D15 -1.99735 -0.00035 0.00000 -0.09916 -0.09916 -2.09651 D16 3.13076 -0.00019 0.00000 -0.00889 -0.00889 3.12187 D17 0.95304 0.00001 0.00000 -0.00315 -0.00315 0.94989 D18 -1.08640 -0.00003 0.00000 -0.00580 -0.00580 -1.09220 D19 0.50476 -0.00034 0.00000 0.00848 0.00851 0.51327 D20 -2.71818 -0.00046 0.00000 0.00664 0.00667 -2.71151 D21 2.78010 0.00004 0.00000 0.01490 0.01490 2.79500 D22 -0.44283 -0.00007 0.00000 0.01306 0.01306 -0.42978 D23 -1.57116 0.00066 0.00000 0.01549 0.01547 -1.55570 D24 1.48908 0.00054 0.00000 0.01365 0.01363 1.50271 D25 0.92949 -0.00034 0.00000 -0.14582 -0.14579 0.78370 D26 3.12855 0.00012 0.00000 -0.13936 -0.13935 2.98920 D27 -1.12629 -0.00016 0.00000 -0.13749 -0.13753 -1.26381 D28 3.06015 -0.00015 0.00000 -0.00291 -0.00291 3.05723 D29 -0.08683 -0.00013 0.00000 -0.00300 -0.00300 -0.08984 D30 -0.00253 -0.00003 0.00000 -0.00111 -0.00111 -0.00364 D31 3.13368 -0.00001 0.00000 -0.00120 -0.00120 3.13247 D32 -3.06415 0.00011 0.00000 0.00282 0.00282 -3.06133 D33 0.08028 0.00012 0.00000 0.00350 0.00350 0.08378 D34 0.00165 0.00002 0.00000 0.00104 0.00104 0.00269 D35 -3.13711 0.00003 0.00000 0.00172 0.00172 -3.13539 D36 0.00151 0.00002 0.00000 0.00052 0.00052 0.00204 D37 3.13754 0.00001 0.00000 0.00076 0.00076 3.13830 D38 -3.13476 0.00000 0.00000 0.00062 0.00062 -3.13415 D39 0.00126 -0.00001 0.00000 0.00086 0.00086 0.00212 D40 0.00049 0.00000 0.00000 0.00019 0.00019 0.00069 D41 3.13442 0.00002 0.00000 0.00095 0.00095 3.13537 D42 -3.13559 0.00001 0.00000 -0.00005 -0.00005 -3.13565 D43 -0.00167 0.00002 0.00000 0.00071 0.00071 -0.00097 D44 -0.00136 -0.00001 0.00000 -0.00026 -0.00026 -0.00162 D45 3.13496 -0.00002 0.00000 -0.00085 -0.00085 3.13411 D46 -3.13533 -0.00001 0.00000 -0.00097 -0.00097 -3.13631 D47 0.00099 -0.00002 0.00000 -0.00156 -0.00156 -0.00057 D48 0.00783 -0.00022 0.00000 -0.00264 -0.00264 0.00519 D49 -3.13842 0.00019 0.00000 0.00011 0.00011 -3.13830 D50 -3.14141 -0.00021 0.00000 -0.00189 -0.00189 3.13989 D51 -0.00447 0.00020 0.00000 0.00086 0.00086 -0.00361 D52 0.00024 -0.00000 0.00000 -0.00038 -0.00038 -0.00014 D53 3.13899 -0.00001 0.00000 -0.00106 -0.00106 3.13793 D54 -3.13601 0.00001 0.00000 0.00022 0.00022 -3.13579 D55 0.00274 0.00000 0.00000 -0.00046 -0.00046 0.00228 D56 -3.12798 0.00006 0.00000 -0.00685 -0.00684 -3.13482 D57 0.00831 0.00007 0.00000 -0.00979 -0.00979 -0.00148 D58 -0.00861 0.00005 0.00000 0.00267 0.00268 -0.00593 D59 3.12768 0.00006 0.00000 -0.00027 -0.00028 3.12741 D60 3.12829 -0.00004 0.00000 0.01007 0.01008 3.13837 D61 -0.01036 -0.00009 0.00000 0.00537 0.00537 -0.00499 D62 0.00869 -0.00004 0.00000 0.00068 0.00069 0.00938 D63 -3.12996 -0.00009 0.00000 -0.00402 -0.00403 -3.13398 D64 0.00251 0.00001 0.00000 -0.00351 -0.00352 -0.00101 D65 -3.13880 0.00011 0.00000 -0.00471 -0.00474 3.13965 D66 -3.13386 -0.00001 0.00000 -0.00059 -0.00059 -3.13445 D67 0.00802 0.00010 0.00000 -0.00180 -0.00181 0.00621 D68 0.00377 -0.00007 0.00000 0.00095 0.00096 0.00473 D69 -3.11597 -0.00006 0.00000 -0.02174 -0.02183 -3.13781 D70 -3.13812 -0.00018 0.00000 0.00217 0.00220 -3.13592 D71 0.02533 -0.00017 0.00000 -0.02052 -0.02059 0.00474 D72 -0.00368 0.00008 0.00000 0.00231 0.00232 -0.00137 D73 3.13292 0.00008 0.00000 0.00213 0.00216 3.13508 D74 3.11765 0.00011 0.00000 0.02352 0.02344 3.14109 D75 -0.02892 0.00011 0.00000 0.02335 0.02328 -0.00565 D76 -0.27206 0.00086 0.00000 0.23564 0.23563 -0.03643 D77 2.89084 0.00085 0.00000 0.21340 0.21341 3.10425 D78 -0.00268 -0.00002 0.00000 -0.00316 -0.00318 -0.00586 D79 3.13598 0.00002 0.00000 0.00151 0.00151 3.13749 D80 -3.13919 -0.00002 0.00000 -0.00298 -0.00301 3.14098 D81 -0.00053 0.00002 0.00000 0.00170 0.00168 0.00115 D82 -2.87844 -0.00098 0.00000 -0.22913 -0.22913 -3.10757 D83 -0.80451 -0.00091 0.00000 -0.23002 -0.23002 -1.03453 D84 1.33133 -0.00088 0.00000 -0.22888 -0.22888 1.10245 Item Value Threshold Converged? Maximum Force 0.008798 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.491063 0.001800 NO RMS Displacement 0.095243 0.001200 NO Predicted change in Energy=-1.164470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007622 0.073941 0.073395 2 6 0 0.048494 0.002733 1.585237 3 6 0 1.346035 -0.020634 2.243144 4 6 0 2.505882 0.592908 1.706607 5 6 0 3.693458 0.635061 2.402075 6 6 0 3.775146 0.057887 3.675991 7 6 0 2.651183 -0.561393 4.240381 8 6 0 1.471343 -0.594764 3.534198 9 1 0 0.607033 -1.078224 3.975043 10 1 0 2.724667 -1.010250 5.220594 11 7 0 5.005830 0.092376 4.397437 12 8 0 5.994014 0.643524 3.882885 13 8 0 5.057149 -0.428126 5.523165 14 1 0 4.567416 1.104966 1.974203 15 1 0 2.469538 1.039353 0.721750 16 1 0 -0.601251 -0.791586 1.961475 17 6 0 -1.402715 0.172306 -0.476667 18 6 0 -2.333446 -0.847741 -0.283910 19 6 0 -3.626797 -0.764731 -0.794113 20 6 0 -4.012549 0.365455 -1.518043 21 6 0 -3.091323 1.394730 -1.724386 22 6 0 -1.806402 1.290551 -1.211016 23 1 0 -1.103059 2.098066 -1.384433 24 1 0 -3.395085 2.266051 -2.292058 25 8 0 -5.253106 0.550600 -2.056959 26 6 0 -6.217018 -0.495982 -1.912451 27 1 0 -7.106116 -0.155934 -2.438236 28 1 0 -5.861171 -1.425863 -2.363087 29 1 0 -6.459352 -0.667308 -0.860593 30 1 0 -4.316519 -1.579251 -0.623048 31 1 0 -2.051022 -1.735756 0.269387 32 1 0 0.552209 0.962326 -0.264666 33 8 0 0.684563 -1.097765 -0.467061 34 1 0 0.636075 -1.049809 -1.430966 35 1 0 -0.523790 1.083006 2.022513 36 8 0 -1.116615 2.209704 2.500612 37 1 0 -1.917167 2.317017 1.972225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514070 0.000000 3 C 2.551099 1.454991 0.000000 4 C 3.029524 2.530177 1.417586 0.000000 5 C 4.395793 3.788513 2.442456 1.376877 0.000000 6 C 5.212791 4.273433 2.821311 2.403280 1.400952 7 C 4.975524 3.760587 2.446382 2.788106 2.428417 8 C 3.816649 2.485951 1.418503 2.412660 2.780642 9 H 4.112132 2.681717 2.159651 3.397662 3.864659 10 H 5.920428 4.626430 3.427124 3.868603 3.404358 11 N 6.609067 5.700148 4.248276 3.706863 2.449142 12 O 7.118534 6.406170 4.973285 4.111668 2.735951 13 O 7.446462 6.385886 4.969603 4.702934 3.568084 14 H 5.046564 4.667641 3.422952 2.140966 1.080596 15 H 2.722759 2.771578 2.168057 1.081932 2.117764 16 H 2.164419 1.093008 2.113203 3.411166 4.546864 17 C 1.517002 2.527095 3.871721 4.496746 5.871310 18 C 2.541213 3.144941 4.539679 5.427405 6.762898 19 C 3.829483 4.445006 5.874323 6.760661 8.109327 20 C 4.333524 5.123864 6.558202 7.275991 8.650003 21 C 3.818372 4.769666 6.118390 6.613875 7.977346 22 C 2.533877 3.594182 4.856777 5.253096 6.613059 23 H 2.730560 3.812536 4.862742 4.984424 6.283678 24 H 4.688190 5.658114 6.948035 7.321894 8.656931 25 O 5.695689 6.455441 7.897206 8.623695 9.996556 26 C 6.558547 7.192995 8.642609 9.506432 10.867931 27 H 7.547609 8.209869 9.662943 10.494331 11.861074 28 H 6.529057 7.249434 8.668094 9.520789 10.874057 29 H 6.575982 6.984490 8.424692 9.410318 10.743404 30 H 4.681481 5.141258 6.535201 7.529324 8.843884 31 H 2.747987 3.026842 4.286882 5.315417 6.570250 32 H 1.095486 2.143989 2.808110 2.799862 4.133529 33 O 1.457132 2.414043 2.990479 3.301577 4.504229 34 H 1.980118 3.248165 3.881021 4.004879 5.184455 35 H 2.258245 1.298348 2.182417 3.085272 4.257923 36 O 3.422978 2.658216 3.332468 4.045610 5.062215 37 H 3.513083 3.060962 4.023244 4.754625 5.873062 6 7 8 9 10 6 C 0.000000 7 C 1.401904 0.000000 8 C 2.398659 1.375438 0.000000 9 H 3.378923 2.125104 1.084024 0.000000 10 H 2.151794 1.080597 2.141817 2.457721 0.000000 11 N 1.426975 2.448764 3.702694 4.571448 2.664034 12 O 2.304160 3.571295 4.702073 5.656189 3.900393 13 O 2.300390 2.729829 4.103871 4.756347 2.422992 14 H 2.149453 3.403566 3.861132 4.945130 4.290561 15 H 3.375712 3.869903 3.402440 4.305458 4.950309 16 H 4.776402 3.978030 2.609184 2.365706 4.661695 17 C 6.638366 6.262822 4.993560 5.041887 7.133898 18 C 7.335930 6.737783 5.396144 5.180561 7.477331 19 C 8.686040 8.049876 6.689858 6.385017 8.750890 20 C 9.365937 8.855722 7.517994 7.321116 9.627662 21 C 8.837399 8.507717 7.240768 7.230272 9.372429 22 C 7.520371 7.281311 6.067543 6.191201 8.196943 23 H 7.318955 7.266745 6.170236 6.460434 8.242542 24 H 9.586751 9.339408 8.112437 8.153383 10.228658 25 O 10.706018 10.167143 8.819927 8.566174 10.910724 26 C 11.462146 10.793822 9.422666 9.031570 11.449827 27 H 12.483243 11.831027 10.461135 10.073402 12.491270 28 H 11.468678 10.808018 9.446399 9.062582 11.463052 29 H 11.218353 10.441887 9.067269 8.572399 11.020193 30 H 9.307899 8.557911 7.193834 6.755355 9.167890 31 H 6.983290 6.265672 4.936387 4.607547 6.917226 32 H 5.170504 5.198352 4.207221 4.705526 6.220829 33 O 5.296425 5.129844 4.108784 4.442823 6.043104 34 H 6.096045 6.038491 5.055452 5.406161 6.971874 35 H 4.718656 4.207546 3.013414 3.124428 5.016166 36 O 5.471851 4.990198 3.953589 3.994418 5.702793 37 H 6.356800 5.856586 4.732888 4.680867 6.570329 11 12 13 14 15 11 N 0.000000 12 O 1.242994 0.000000 13 O 1.241298 2.171790 0.000000 14 H 2.662631 2.427175 3.896838 0.000000 15 H 4.565109 4.750936 5.648258 2.444184 0.000000 16 H 6.176945 7.017754 6.695911 5.505651 3.784045 17 C 8.051877 8.598799 8.836761 6.520666 4.145156 18 C 8.755787 9.430411 9.408458 7.518912 5.257484 19 C 10.109851 10.789694 10.743939 8.848982 6.535890 20 C 10.788820 11.374474 11.509466 9.292925 6.891172 21 C 10.234097 10.702764 11.056555 8.509984 6.085479 22 C 8.904879 9.338788 9.767875 7.127806 4.699185 23 H 8.647042 8.957052 9.593994 6.664906 4.280225 24 H 10.956713 11.354193 11.822713 9.107718 6.706834 25 O 12.129096 12.719595 12.834233 10.630158 8.221882 26 C 12.888490 13.564428 13.505548 11.574676 9.206113 27 H 13.909972 14.567399 14.539704 12.543159 10.154180 28 H 12.888035 13.558759 13.505486 11.574654 9.219231 29 H 12.636233 13.390489 13.169638 11.522441 9.227219 30 H 10.719412 11.469579 11.267948 9.637169 7.397035 31 H 8.377471 9.134602 8.935221 7.401339 5.323657 32 H 6.505902 6.849603 7.465041 4.599432 2.157568 33 O 6.614615 7.081271 7.446525 5.088059 3.027653 34 H 7.373576 7.733815 8.263916 5.629713 3.515732 35 H 6.099042 6.792341 6.759066 5.091483 3.264031 36 O 6.750212 7.411116 7.362699 5.814273 4.170679 37 H 7.665413 8.308910 8.293736 6.596885 4.737012 16 17 18 19 20 16 H 0.000000 17 C 2.741527 0.000000 18 C 2.836443 1.394243 0.000000 19 C 4.092422 2.434205 1.392823 0.000000 20 C 5.008267 2.816559 2.411289 1.396495 0.000000 21 C 4.956411 2.429511 2.770925 2.411516 1.396653 22 C 3.981505 1.397392 2.389476 2.777019 2.411878 23 H 4.449382 2.149973 3.376801 3.861779 3.388941 24 H 5.936934 3.413056 3.854275 3.388682 2.143041 25 O 6.291982 4.179228 3.690999 2.443309 1.365171 26 C 6.828728 5.068096 4.225874 2.834104 2.399441 27 H 7.878755 6.040222 5.281864 3.896079 3.269367 28 H 6.838925 5.098093 4.135462 2.809128 2.709303 29 H 6.503604 5.140227 4.169918 2.835009 2.735998 30 H 4.593843 3.402886 2.140724 1.080936 2.162243 31 H 2.420012 2.148860 1.083730 2.134711 3.384905 32 H 3.059801 2.119151 3.406423 4.552706 4.771186 33 O 2.764932 2.443338 3.033881 4.336554 5.030749 34 H 3.620263 2.561428 3.189769 4.319599 4.860068 35 H 1.877184 2.801389 3.510302 4.579975 5.022136 36 O 3.092573 3.618982 4.310708 5.099362 5.285572 37 H 3.375671 3.295681 3.908851 4.480249 4.514553 21 22 23 24 25 21 C 0.000000 22 C 1.387597 0.000000 23 H 2.136222 1.084825 0.000000 24 H 1.083384 2.155032 2.470907 0.000000 25 O 2.344454 3.625317 4.479937 2.539742 0.000000 26 C 3.657886 4.810119 5.758513 3.966893 1.430155 27 H 4.362648 5.628975 6.498285 4.433862 2.019457 28 H 4.004465 5.014711 6.001289 4.440367 2.090422 29 H 4.042494 5.060233 6.050750 4.476988 2.090364 30 H 3.399796 3.857740 4.942539 4.291967 2.733050 31 H 3.854517 3.377864 4.281582 4.937809 4.570848 32 H 3.948808 2.562490 2.298629 4.625056 6.089624 33 O 4.695819 3.530216 3.774983 5.593692 6.364024 34 H 4.467143 3.389890 3.596647 5.290242 6.134789 35 H 4.552873 3.484806 3.601830 5.315961 6.268331 36 O 4.734371 3.885464 3.886672 5.307003 6.374530 37 H 3.986752 3.346479 3.460905 4.513418 5.521145 26 27 28 29 30 26 C 0.000000 27 H 1.087464 0.000000 28 H 1.092876 1.779959 0.000000 29 H 1.092924 1.780102 1.786256 0.000000 30 H 2.539277 3.619750 2.331783 2.340897 0.000000 31 H 4.863432 5.948196 4.641464 4.674591 2.439961 32 H 7.117885 8.038958 7.158090 7.223075 5.503868 33 O 7.076942 8.091183 6.822697 7.167682 5.026627 34 H 6.892274 7.858443 6.574532 7.128584 5.045912 35 H 7.098590 8.047376 7.349526 6.826917 5.335859 36 O 7.267047 8.115576 7.706083 6.936839 5.861127 37 H 6.441458 7.245194 6.954081 6.128825 5.260535 31 32 33 34 35 31 H 0.000000 32 H 3.787040 0.000000 33 O 2.903931 2.074236 0.000000 34 H 3.253032 2.327225 0.966314 0.000000 35 H 3.653944 2.530519 3.523330 4.221457 0.000000 36 O 4.627973 3.462324 4.794859 5.399412 1.359952 37 H 4.398015 3.596760 4.937595 5.425519 1.861937 36 37 36 O 0.000000 37 H 0.965190 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.675394 0.833541 -0.321489 2 6 0 0.180311 -0.387760 -0.059572 3 6 0 1.627300 -0.243924 -0.109898 4 6 0 2.304865 0.960060 0.207716 5 6 0 3.679356 1.032627 0.243764 6 6 0 4.444396 -0.105843 -0.041306 7 6 0 3.812134 -1.314992 -0.363083 8 6 0 2.438249 -1.372532 -0.394070 9 1 0 1.955823 -2.309766 -0.646985 10 1 0 4.409759 -2.186627 -0.588444 11 7 0 5.869254 -0.033622 -0.012665 12 8 0 6.415122 1.046045 0.272611 13 8 0 6.527865 -1.053355 -0.271885 14 1 0 4.177040 1.960914 0.485179 15 1 0 1.735928 1.854370 0.424734 16 1 0 -0.154410 -1.240465 -0.655829 17 6 0 -2.159182 0.562489 -0.159628 18 6 0 -2.827587 -0.348055 -0.976975 19 6 0 -4.191368 -0.593819 -0.836772 20 6 0 -4.917780 0.082811 0.145418 21 6 0 -4.264810 1.001750 0.969931 22 6 0 -2.906212 1.235021 0.811120 23 1 0 -2.416479 1.955102 1.458028 24 1 0 -4.835372 1.527790 1.725882 25 8 0 -6.253669 -0.085417 0.370786 26 6 0 -6.975910 -0.981231 -0.478464 27 1 0 -8.010827 -0.934971 -0.147731 28 1 0 -6.913964 -0.670418 -1.524378 29 1 0 -6.606918 -2.005018 -0.377523 30 1 0 -4.670880 -1.306648 -1.492795 31 1 0 -2.282608 -0.878013 -1.749383 32 1 0 -0.409040 1.624416 0.388201 33 8 0 -0.390551 1.323268 -1.663974 34 1 0 -0.954979 2.090796 -1.825487 35 1 0 -0.071900 -0.762596 1.157636 36 8 0 -0.319584 -1.169251 2.431509 37 1 0 -1.279611 -1.134701 2.525035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0645740 0.0966542 0.0958597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1554.7961620048 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.18D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.08D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.005471 0.000205 0.000429 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2494 2374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1997 195. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42302242 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176519 0.000151530 0.000144108 2 6 0.000140426 0.000184017 0.000146107 3 6 0.000316920 -0.000298572 0.000038544 4 6 -0.000009513 0.000025363 -0.000027116 5 6 0.000147276 -0.000018953 0.000199541 6 6 -0.000351190 0.000052210 -0.000457753 7 6 -0.000037215 0.000026162 -0.000020976 8 6 0.000013868 -0.000001953 0.000026709 9 1 0.000004270 -0.000019585 0.000003024 10 1 -0.000025802 -0.000012313 -0.000006921 11 7 0.000109609 0.000599903 -0.000846927 12 8 0.000027042 0.000273741 -0.000681171 13 8 0.000060035 -0.000919182 0.001875339 14 1 0.000075591 0.000019889 -0.000016116 15 1 0.000020901 -0.000010345 -0.000000174 16 1 0.000015155 0.000096282 0.000014069 17 6 0.000034977 0.000077377 0.000023584 18 6 0.000043020 -0.000038782 -0.000116361 19 6 0.000194504 -0.000174789 -0.000007314 20 6 0.000336711 -0.000154198 0.000414046 21 6 -0.000090764 0.000131706 0.000061858 22 6 -0.000114479 0.000050173 0.000139650 23 1 -0.000008576 -0.000009545 -0.000000185 24 1 -0.000001209 0.000021226 -0.000002743 25 8 -0.001333718 -0.001160380 -0.000509902 26 6 0.000594111 0.000904935 0.000013895 27 1 0.000140237 0.000172595 0.000085040 28 1 0.000081721 0.000179292 -0.000025616 29 1 0.000110645 0.000041246 -0.000056550 30 1 0.000019374 0.000047478 0.000061591 31 1 0.000025626 -0.000019825 -0.000003639 32 1 0.000021275 -0.000046913 -0.000085379 33 8 0.000033165 -0.000069586 0.000021384 34 1 -0.000064776 -0.000004625 0.000022003 35 1 -0.000550107 -0.000222466 -0.000570183 36 8 -0.000110952 0.000378230 0.000376279 37 1 0.000308361 -0.000251344 -0.000231744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875339 RMS 0.000343636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087809 RMS 0.000255397 Search for a saddle point. Step number 24 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08007 -0.00024 0.00134 0.00276 0.00302 Eigenvalues --- 0.00350 0.00527 0.00805 0.01063 0.01246 Eigenvalues --- 0.01407 0.01620 0.01695 0.01730 0.01786 Eigenvalues --- 0.01879 0.01987 0.02005 0.02084 0.02147 Eigenvalues --- 0.02187 0.02336 0.02438 0.02535 0.02603 Eigenvalues --- 0.02679 0.02711 0.02753 0.02905 0.04571 Eigenvalues --- 0.04711 0.05562 0.05693 0.06154 0.07097 Eigenvalues --- 0.07393 0.08293 0.08417 0.08495 0.09185 Eigenvalues --- 0.10709 0.10721 0.11033 0.11094 0.11512 Eigenvalues --- 0.11809 0.11897 0.12515 0.12600 0.13834 Eigenvalues --- 0.14343 0.15231 0.15730 0.16371 0.16734 Eigenvalues --- 0.17143 0.17400 0.17480 0.17927 0.18274 Eigenvalues --- 0.19115 0.19339 0.19581 0.19748 0.20292 Eigenvalues --- 0.21006 0.21235 0.24491 0.24792 0.25161 Eigenvalues --- 0.27959 0.28555 0.29580 0.30552 0.31323 Eigenvalues --- 0.31637 0.32871 0.33143 0.33469 0.33567 Eigenvalues --- 0.33873 0.34679 0.35066 0.35215 0.35568 Eigenvalues --- 0.35802 0.36008 0.36038 0.36381 0.36533 Eigenvalues --- 0.37317 0.39427 0.40920 0.41156 0.41971 Eigenvalues --- 0.42643 0.43542 0.43630 0.44637 0.46037 Eigenvalues --- 0.49059 0.50644 0.51184 0.52572 0.54404 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69883 -0.66114 0.12291 -0.09123 0.08530 D7 D1 D19 D4 A11 1 -0.06144 -0.05745 0.05650 -0.05620 0.05357 RFO step: Lambda0=4.343289691D-08 Lambda=-4.00405524D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12646009 RMS(Int)= 0.03559376 Iteration 2 RMS(Cart)= 0.02680224 RMS(Int)= 0.00998730 Iteration 3 RMS(Cart)= 0.00983084 RMS(Int)= 0.00040491 Iteration 4 RMS(Cart)= 0.00039776 RMS(Int)= 0.00001755 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 -0.00017 0.00000 0.00287 0.00287 2.86405 R2 2.86672 -0.00005 0.00000 -0.00033 -0.00033 2.86639 R3 2.07017 -0.00000 0.00000 0.00086 0.00086 2.07103 R4 2.75358 0.00003 0.00000 -0.00598 -0.00598 2.74760 R5 2.74954 0.00036 0.00000 -0.00435 -0.00435 2.74519 R6 2.06549 -0.00007 0.00000 0.00044 0.00044 2.06593 R7 2.45352 -0.00007 0.00000 -0.00090 -0.00090 2.45262 R8 2.67885 0.00005 0.00000 0.00061 0.00061 2.67946 R9 2.68058 0.00005 0.00000 0.00035 0.00035 2.68094 R10 2.60192 0.00004 0.00000 -0.00066 -0.00066 2.60126 R11 2.04456 -0.00000 0.00000 -0.00010 -0.00010 2.04445 R12 2.64741 -0.00016 0.00000 0.00106 0.00106 2.64847 R13 2.04203 0.00008 0.00000 -0.00020 -0.00020 2.04183 R14 2.64922 0.00001 0.00000 0.00072 0.00072 2.64994 R15 2.69659 0.00034 0.00000 -0.00174 -0.00174 2.69485 R16 2.59920 -0.00001 0.00000 -0.00020 -0.00020 2.59901 R17 2.04203 -0.00000 0.00000 -0.00001 -0.00001 2.04202 R18 2.04851 0.00001 0.00000 0.00002 0.00002 2.04853 R19 2.34892 0.00043 0.00000 -0.00034 -0.00034 2.34857 R20 2.34571 0.00209 0.00000 -0.00541 -0.00541 2.34031 R21 2.63474 -0.00002 0.00000 -0.00221 -0.00220 2.63254 R22 2.64069 -0.00002 0.00000 0.00077 0.00078 2.64146 R23 2.63205 -0.00002 0.00000 0.00183 0.00183 2.63388 R24 2.04795 0.00002 0.00000 0.00021 0.00021 2.04817 R25 2.63899 0.00017 0.00000 -0.00051 -0.00052 2.63847 R26 2.04267 -0.00004 0.00000 -0.00103 -0.00103 2.04165 R27 2.63929 0.00002 0.00000 0.00264 0.00263 2.64192 R28 2.57980 0.00058 0.00000 -0.00217 -0.00217 2.57763 R29 2.62218 -0.00004 0.00000 -0.00150 -0.00150 2.62068 R30 2.04730 0.00002 0.00000 0.00013 0.00013 2.04743 R31 2.05002 -0.00001 0.00000 0.00000 0.00000 2.05003 R32 2.70260 -0.00157 0.00000 -0.00909 -0.00909 2.69351 R33 2.05501 -0.00010 0.00000 -0.00075 -0.00075 2.05426 R34 2.06524 -0.00011 0.00000 0.00111 0.00111 2.06635 R35 2.06533 -0.00008 0.00000 0.00085 0.00085 2.06617 R36 1.82607 -0.00002 0.00000 -0.00007 -0.00007 1.82600 R37 2.56994 0.00007 0.00000 -0.00583 -0.00583 2.56411 R38 1.82394 -0.00016 0.00000 0.00027 0.00027 1.82422 A1 1.97166 -0.00027 0.00000 -0.01335 -0.01336 1.95830 A2 1.91013 0.00004 0.00000 -0.00067 -0.00070 1.90944 A3 1.89652 0.00015 0.00000 0.00411 0.00413 1.90065 A4 1.87306 0.00007 0.00000 0.00188 0.00184 1.87490 A5 1.92789 0.00005 0.00000 0.00637 0.00638 1.93427 A6 1.88251 -0.00004 0.00000 0.00220 0.00218 1.88470 A7 2.06728 0.00025 0.00000 0.00226 0.00225 2.06953 A8 1.94105 0.00003 0.00000 0.00037 0.00031 1.94135 A9 1.86008 -0.00067 0.00000 -0.00733 -0.00734 1.85274 A10 1.94208 -0.00017 0.00000 0.00800 0.00800 1.95007 A11 1.82777 0.00047 0.00000 -0.00464 -0.00464 1.82313 A12 1.79949 0.00005 0.00000 -0.00055 -0.00054 1.79896 A13 2.15502 0.00005 0.00000 -0.00136 -0.00136 2.15367 A14 2.09073 -0.00004 0.00000 0.00157 0.00157 2.09230 A15 2.03463 -0.00002 0.00000 -0.00013 -0.00013 2.03450 A16 2.12677 -0.00002 0.00000 0.00013 0.00013 2.12690 A17 2.08936 0.00003 0.00000 -0.00092 -0.00093 2.08844 A18 2.06704 -0.00001 0.00000 0.00079 0.00079 2.06783 A19 2.09091 -0.00000 0.00000 0.00056 0.00056 2.09147 A20 2.10702 0.00002 0.00000 -0.00030 -0.00030 2.10672 A21 2.08524 -0.00002 0.00000 -0.00026 -0.00026 2.08498 A22 2.09593 0.00008 0.00000 -0.00117 -0.00117 2.09475 A23 2.09447 -0.00043 0.00000 0.00295 0.00295 2.09742 A24 2.09277 0.00035 0.00000 -0.00178 -0.00178 2.09099 A25 2.08489 -0.00005 0.00000 0.00087 0.00087 2.08576 A26 2.08766 0.00005 0.00000 -0.00079 -0.00079 2.08687 A27 2.11062 -0.00001 0.00000 -0.00007 -0.00007 2.11055 A28 2.13323 0.00000 0.00000 -0.00026 -0.00026 2.13298 A29 2.07169 0.00001 0.00000 -0.00003 -0.00003 2.07166 A30 2.07825 -0.00001 0.00000 0.00029 0.00029 2.07855 A31 2.07953 -0.00091 0.00000 0.00386 0.00386 2.08339 A32 2.07605 0.00041 0.00000 -0.00063 -0.00063 2.07541 A33 2.12761 0.00050 0.00000 -0.00324 -0.00324 2.12437 A34 2.12122 -0.00013 0.00000 -0.00596 -0.00604 2.11517 A35 2.10716 0.00011 0.00000 0.00530 0.00521 2.11237 A36 2.05474 0.00002 0.00000 0.00091 0.00087 2.05560 A37 2.12425 0.00001 0.00000 0.00089 0.00092 2.12517 A38 2.08990 -0.00002 0.00000 -0.00332 -0.00333 2.08657 A39 2.06900 0.00001 0.00000 0.00241 0.00240 2.07140 A40 2.08820 -0.00003 0.00000 -0.00085 -0.00085 2.08735 A41 2.08246 -0.00001 0.00000 -0.00304 -0.00304 2.07942 A42 2.11253 0.00004 0.00000 0.00389 0.00388 2.11641 A43 2.08382 -0.00002 0.00000 -0.00106 -0.00108 2.08274 A44 2.17173 0.00040 0.00000 0.00599 0.00598 2.17770 A45 2.02764 -0.00038 0.00000 -0.00493 -0.00494 2.02270 A46 2.09532 0.00000 0.00000 0.00176 0.00176 2.09708 A47 2.07736 0.00001 0.00000 -0.00134 -0.00135 2.07602 A48 2.11049 -0.00001 0.00000 -0.00043 -0.00043 2.11006 A49 2.12001 0.00002 0.00000 -0.00165 -0.00163 2.11838 A50 2.08562 -0.00001 0.00000 0.00111 0.00109 2.08672 A51 2.07755 -0.00001 0.00000 0.00055 0.00054 2.07809 A52 2.06387 0.00035 0.00000 -0.00002 -0.00002 2.06385 A53 1.84768 -0.00024 0.00000 -0.00291 -0.00291 1.84477 A54 1.94071 -0.00016 0.00000 0.00235 0.00235 1.94306 A55 1.94057 -0.00005 0.00000 0.00223 0.00222 1.94280 A56 1.91018 0.00019 0.00000 -0.00116 -0.00116 1.90903 A57 1.91035 0.00012 0.00000 -0.00009 -0.00009 1.91026 A58 1.91310 0.00013 0.00000 -0.00055 -0.00056 1.91255 A59 1.88258 -0.00005 0.00000 0.00028 0.00028 1.88286 A60 1.83508 -0.00072 0.00000 0.01127 0.01127 1.84635 A61 3.12819 0.00005 0.00000 0.01952 0.01953 3.14772 A62 3.15089 -0.00023 0.00000 0.00657 0.00657 3.15745 D1 -3.08380 -0.00007 0.00000 -0.03272 -0.03273 -3.11654 D2 0.91718 -0.00009 0.00000 -0.04734 -0.04736 0.86983 D3 -1.03182 0.00019 0.00000 -0.04295 -0.04295 -1.07478 D4 -0.99808 -0.00012 0.00000 -0.03943 -0.03942 -1.03750 D5 3.00290 -0.00014 0.00000 -0.05405 -0.05404 2.94886 D6 1.05390 0.00014 0.00000 -0.04965 -0.04964 1.00426 D7 1.05355 -0.00006 0.00000 -0.03481 -0.03481 1.01874 D8 -1.22865 -0.00008 0.00000 -0.04943 -0.04943 -1.27808 D9 3.10553 0.00020 0.00000 -0.04503 -0.04503 3.06050 D10 -1.09631 -0.00016 0.00000 -0.14547 -0.14547 -1.24178 D11 2.05837 -0.00019 0.00000 -0.16854 -0.16852 1.88985 D12 3.07992 -0.00009 0.00000 -0.13771 -0.13771 2.94221 D13 -0.04859 -0.00012 0.00000 -0.16077 -0.16076 -0.20935 D14 1.03200 -0.00011 0.00000 -0.14489 -0.14491 0.88709 D15 -2.09651 -0.00014 0.00000 -0.16795 -0.16796 -2.26448 D16 3.12187 -0.00014 0.00000 -0.01301 -0.01301 3.10886 D17 0.94989 0.00006 0.00000 -0.00327 -0.00327 0.94662 D18 -1.09220 -0.00003 0.00000 -0.01032 -0.01032 -1.10252 D19 0.51327 -0.00014 0.00000 -0.02102 -0.02103 0.49224 D20 -2.71151 -0.00017 0.00000 -0.01974 -0.01975 -2.73126 D21 2.79500 -0.00003 0.00000 -0.00984 -0.00982 2.78518 D22 -0.42978 -0.00005 0.00000 -0.00856 -0.00854 -0.43832 D23 -1.55570 0.00020 0.00000 -0.00943 -0.00944 -1.56513 D24 1.50271 0.00017 0.00000 -0.00815 -0.00816 1.49455 D25 0.78370 -0.00022 0.00000 -0.47338 -0.47334 0.31036 D26 2.98920 -0.00007 0.00000 -0.47431 -0.47431 2.51489 D27 -1.26381 -0.00001 0.00000 -0.46571 -0.46576 -1.72957 D28 3.05723 -0.00004 0.00000 -0.00049 -0.00049 3.05674 D29 -0.08984 -0.00003 0.00000 -0.00259 -0.00259 -0.09242 D30 -0.00364 -0.00001 0.00000 -0.00181 -0.00181 -0.00545 D31 3.13247 -0.00000 0.00000 -0.00391 -0.00390 3.12857 D32 -3.06133 0.00004 0.00000 0.00013 0.00013 -3.06120 D33 0.08378 0.00003 0.00000 -0.00100 -0.00100 0.08278 D34 0.00269 0.00001 0.00000 0.00126 0.00126 0.00395 D35 -3.13539 0.00001 0.00000 0.00013 0.00013 -3.13526 D36 0.00204 0.00000 0.00000 0.00091 0.00091 0.00294 D37 3.13830 0.00000 0.00000 -0.00012 -0.00012 3.13818 D38 -3.13415 -0.00001 0.00000 0.00298 0.00298 -3.13116 D39 0.00212 -0.00000 0.00000 0.00196 0.00196 0.00407 D40 0.00069 0.00001 0.00000 0.00062 0.00062 0.00130 D41 3.13537 0.00001 0.00000 0.00010 0.00010 3.13547 D42 -3.13565 0.00001 0.00000 0.00163 0.00163 -3.13401 D43 -0.00097 0.00001 0.00000 0.00112 0.00112 0.00015 D44 -0.00162 -0.00000 0.00000 -0.00115 -0.00115 -0.00277 D45 3.13411 -0.00001 0.00000 0.00025 0.00025 3.13436 D46 -3.13631 -0.00001 0.00000 -0.00066 -0.00066 -3.13696 D47 -0.00057 -0.00001 0.00000 0.00075 0.00075 0.00017 D48 0.00519 -0.00005 0.00000 0.00832 0.00832 0.01351 D49 -3.13830 0.00004 0.00000 0.00584 0.00584 -3.13246 D50 3.13989 -0.00005 0.00000 0.00781 0.00781 -3.13549 D51 -0.00361 0.00004 0.00000 0.00533 0.00533 0.00172 D52 -0.00014 -0.00001 0.00000 0.00018 0.00018 0.00004 D53 3.13793 0.00000 0.00000 0.00131 0.00131 3.13924 D54 -3.13579 -0.00001 0.00000 -0.00124 -0.00124 -3.13703 D55 0.00228 0.00000 0.00000 -0.00010 -0.00011 0.00217 D56 -3.13482 -0.00002 0.00000 -0.02086 -0.02079 3.12757 D57 -0.00148 -0.00002 0.00000 -0.02281 -0.02275 -0.02423 D58 -0.00593 0.00001 0.00000 0.00157 0.00157 -0.00436 D59 3.12741 0.00001 0.00000 -0.00038 -0.00039 3.12701 D60 3.13837 0.00003 0.00000 0.02264 0.02271 -3.12210 D61 -0.00499 0.00001 0.00000 0.02529 0.02535 0.02036 D62 0.00938 0.00000 0.00000 0.00048 0.00048 0.00985 D63 -3.13398 -0.00001 0.00000 0.00314 0.00311 -3.13087 D64 -0.00101 -0.00000 0.00000 -0.00297 -0.00296 -0.00398 D65 3.13965 0.00003 0.00000 -0.00605 -0.00606 3.13359 D66 -3.13445 -0.00000 0.00000 -0.00102 -0.00100 -3.13544 D67 0.00621 0.00003 0.00000 -0.00410 -0.00409 0.00213 D68 0.00473 -0.00001 0.00000 0.00227 0.00226 0.00699 D69 -3.13781 0.00002 0.00000 -0.00679 -0.00682 3.13856 D70 -3.13592 -0.00004 0.00000 0.00541 0.00542 -3.13049 D71 0.00474 -0.00002 0.00000 -0.00365 -0.00366 0.00108 D72 -0.00137 0.00002 0.00000 -0.00027 -0.00027 -0.00164 D73 3.13508 0.00001 0.00000 -0.00357 -0.00355 3.13153 D74 3.14109 -0.00000 0.00000 0.00805 0.00802 -3.13408 D75 -0.00565 -0.00001 0.00000 0.00475 0.00473 -0.00092 D76 -0.03643 0.00015 0.00000 0.05632 0.05633 0.01990 D77 3.10425 0.00018 0.00000 0.04753 0.04753 -3.13141 D78 -0.00586 -0.00001 0.00000 -0.00112 -0.00112 -0.00697 D79 3.13749 -0.00000 0.00000 -0.00376 -0.00374 3.13376 D80 3.14098 -0.00001 0.00000 0.00224 0.00223 -3.13997 D81 0.00115 0.00000 0.00000 -0.00040 -0.00039 0.00076 D82 -3.10757 -0.00013 0.00000 -0.05359 -0.05359 3.12203 D83 -1.03453 -0.00013 0.00000 -0.05546 -0.05546 -1.08999 D84 1.10245 -0.00010 0.00000 -0.05293 -0.05293 1.04952 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.698905 0.001800 NO RMS Displacement 0.144850 0.001200 NO Predicted change in Energy=-3.550772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010904 0.082497 0.059264 2 6 0 0.040730 0.044998 1.574095 3 6 0 1.329448 -0.005398 2.242659 4 6 0 2.517335 0.536307 1.689533 5 6 0 3.701220 0.558928 2.391480 6 6 0 3.752340 0.032701 3.689441 7 6 0 2.599942 -0.516572 4.269688 8 6 0 1.423687 -0.530772 3.557110 9 1 0 0.537428 -0.959011 4.011303 10 1 0 2.649238 -0.926370 5.268344 11 7 0 4.976747 0.045608 4.420390 12 8 0 5.991596 0.540323 3.900853 13 8 0 4.997743 -0.434384 5.561833 14 1 0 4.596262 0.973544 1.950519 15 1 0 2.505047 0.939483 0.685661 16 1 0 -0.647860 -0.708754 1.965092 17 6 0 -1.402599 0.168382 -0.484238 18 6 0 -2.271316 -0.918128 -0.410098 19 6 0 -3.577679 -0.847153 -0.890748 20 6 0 -4.039599 0.341405 -1.459420 21 6 0 -3.178790 1.439715 -1.544601 22 6 0 -1.880524 1.346036 -1.066106 23 1 0 -1.225334 2.206792 -1.147808 24 1 0 -3.540757 2.355931 -1.995596 25 8 0 -5.293083 0.526467 -1.964481 26 6 0 -6.216333 -0.557041 -1.892147 27 1 0 -7.140604 -0.185430 -2.327283 28 1 0 -5.864961 -1.418041 -2.467366 29 1 0 -6.396469 -0.857200 -0.856329 30 1 0 -4.212938 -1.718052 -0.818421 31 1 0 -1.926337 -1.849783 0.023173 32 1 0 0.552564 0.967411 -0.293753 33 8 0 0.691596 -1.095108 -0.454479 34 1 0 0.638015 -1.071597 -1.418983 35 1 0 -0.488047 1.160980 1.973409 36 8 0 -1.058139 2.316772 2.397938 37 1 0 -1.547322 2.661960 1.640695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515588 0.000000 3 C 2.552155 1.452691 0.000000 4 C 3.024221 2.527505 1.417910 0.000000 5 C 4.391429 3.785687 2.442522 1.376526 0.000000 6 C 5.213348 4.272106 2.822240 2.403848 1.401510 7 C 4.978922 3.759142 2.446283 2.787934 2.428410 8 C 3.821908 2.485243 1.418690 2.413000 2.780881 9 H 4.120750 2.682299 2.159809 3.398032 3.864912 10 H 5.925634 4.625511 3.427070 3.868425 3.404281 11 N 6.609113 5.697864 4.248283 3.707704 2.450907 12 O 7.122926 6.408740 4.978257 4.118306 2.743060 13 O 7.444057 6.379956 4.965615 4.699933 3.566340 14 H 5.039476 4.664415 3.422828 2.140380 1.080488 15 H 2.710636 2.768081 2.167735 1.081878 2.117892 16 H 2.166155 1.093241 2.116955 3.412414 4.550090 17 C 1.516826 2.516974 3.863967 4.497391 5.871222 18 C 2.535760 3.195339 4.564613 5.427247 6.760304 19 C 3.826840 4.468139 5.882744 6.761731 8.107555 20 C 4.333591 5.093049 6.530874 7.276488 8.648527 21 C 3.819499 4.694338 6.062664 6.612231 7.975152 22 C 2.537812 3.514908 4.803979 5.252653 6.612889 23 H 2.738236 3.699328 4.787062 4.984837 6.285933 24 H 4.690975 5.559690 6.874414 7.320634 8.655743 25 O 5.694289 6.418948 7.863893 8.622908 9.993644 26 C 6.557095 7.178309 8.622049 9.502673 10.860603 27 H 7.543969 8.175904 9.625931 10.484822 11.847613 28 H 6.569723 7.304182 8.714322 9.558356 10.910023 29 H 6.540319 6.939630 8.367741 9.374390 10.701262 30 H 4.674735 5.189043 6.559072 7.527851 8.838665 31 H 2.736405 3.140845 4.350633 5.311911 6.563548 32 H 1.095942 2.145152 2.825472 2.824818 4.158289 33 O 1.453969 2.416315 2.978065 3.254478 4.460174 34 H 1.977478 3.249931 3.875884 3.972414 5.153782 35 H 2.253004 1.297872 2.176286 3.082713 4.252905 36 O 3.406499 2.654654 3.334240 4.056588 5.073613 37 H 3.403325 3.061836 3.969001 4.587180 5.703825 6 7 8 9 10 6 C 0.000000 7 C 1.402286 0.000000 8 C 2.399508 1.375335 0.000000 9 H 3.379755 2.125201 1.084036 0.000000 10 H 2.151648 1.080593 2.141680 2.457836 0.000000 11 N 1.426052 2.447030 3.701581 4.569919 2.661027 12 O 2.305785 3.571607 4.704381 5.657574 3.897766 13 O 2.296748 2.725040 4.099034 4.751187 2.417367 14 H 2.149707 3.403569 3.861262 4.945274 4.290518 15 H 3.376490 3.869670 3.402383 4.305310 4.950069 16 H 4.783816 3.987019 2.618684 2.377923 4.672226 17 C 6.634109 6.252144 4.980884 5.024401 7.120960 18 C 7.348110 6.766890 5.435240 5.238273 7.513762 19 C 8.688006 8.056202 6.700537 6.401307 8.758721 20 C 9.344537 8.811487 7.468183 7.250453 9.571343 21 C 8.798604 8.427737 7.147942 7.101565 9.272566 22 C 7.487939 7.212113 5.984509 6.077813 8.112203 23 H 7.273437 7.169290 6.053745 6.304449 8.123794 24 H 9.534479 9.231101 7.988198 7.981433 10.092292 25 O 10.678497 10.112004 8.759036 8.480065 10.839970 26 C 11.440120 10.756233 9.384295 8.979175 11.402078 27 H 12.446075 11.768939 10.396751 9.986405 12.413040 28 H 11.511012 10.856110 9.497681 9.120002 11.514101 29 H 11.155908 10.359898 8.985535 8.472493 10.924341 30 H 9.318348 8.587650 7.233702 6.816770 9.206787 31 H 7.016597 6.348034 5.044914 4.771666 7.021424 32 H 5.194043 5.217179 4.222861 4.716444 6.238540 33 O 5.273725 5.127791 4.116708 4.470515 6.050747 34 H 6.083953 6.043028 5.066683 5.432385 6.984730 35 H 4.711545 4.197946 3.004140 3.114317 5.005615 36 O 5.479568 4.991276 3.951158 3.984913 5.701039 37 H 6.260733 5.849314 4.763726 4.803894 6.606593 11 12 13 14 15 11 N 0.000000 12 O 1.242812 0.000000 13 O 1.238437 2.167177 0.000000 14 H 2.665727 2.436892 3.896799 0.000000 15 H 4.566893 4.759497 5.646069 2.444219 0.000000 16 H 6.183345 7.027784 6.699601 5.507373 3.780800 17 C 8.047764 8.604736 8.825116 6.524006 4.151260 18 C 8.763379 9.433297 9.420041 7.504303 5.240711 19 C 10.108581 10.791457 10.739834 8.843136 6.532740 20 C 10.768201 11.375278 11.470544 9.306201 6.913137 21 C 10.199874 10.703170 10.994059 8.537248 6.126198 22 C 8.877776 9.342918 9.716482 7.154546 4.739958 23 H 8.610538 8.963826 9.524799 6.709062 4.345507 24 H 10.911019 11.354747 11.739104 9.148436 6.763668 25 O 12.102363 12.717952 12.785528 10.645480 8.246494 26 C 12.864538 13.557160 13.465970 11.576743 9.216678 27 H 13.871361 14.552356 14.478936 12.545789 10.167686 28 H 12.927725 13.600270 13.543779 11.604937 9.249677 29 H 12.570158 13.343463 13.084328 11.492178 9.211015 30 H 10.724082 11.467533 11.277946 9.618405 7.379436 31 H 8.401225 9.134696 8.979030 7.364111 5.277884 32 H 6.530410 6.881874 7.484152 4.624747 2.184541 33 O 6.590000 7.052202 7.428019 5.030880 2.954333 34 H 7.360097 7.717498 8.255002 5.586042 3.458291 35 H 6.090627 6.788669 6.746544 5.087814 3.265879 36 O 6.757835 7.423832 7.365650 5.828953 4.186301 37 H 7.558801 8.151377 8.234109 6.378900 4.505631 16 17 18 19 20 16 H 0.000000 17 C 2.708913 0.000000 18 C 2.884609 1.393079 0.000000 19 C 4.093753 2.434653 1.393789 0.000000 20 C 4.932950 2.816857 2.411291 1.396219 0.000000 21 C 4.831093 2.428067 2.769481 2.411722 1.398046 22 C 3.863907 1.397802 2.389456 2.778699 2.413625 23 H 4.303955 2.151015 3.376895 3.863443 3.390702 24 H 5.783441 3.411934 3.852888 3.388481 2.143513 25 O 6.208494 4.177943 3.692429 2.445883 1.364022 26 C 6.775632 5.067591 4.229658 2.837157 2.394291 27 H 7.800902 6.037110 5.284166 3.898198 3.262970 28 H 6.882434 5.134414 4.170917 2.836070 2.728287 29 H 6.405385 5.111654 4.149665 2.819018 2.712049 30 H 4.634264 3.401223 2.139276 1.080393 2.163860 31 H 2.589884 2.145870 1.083844 2.137160 3.386040 32 H 3.058255 2.120706 3.397513 4.550600 4.778978 33 O 2.792442 2.446006 2.968525 4.298665 5.045560 34 H 3.638282 2.564255 3.083117 4.254584 4.886541 35 H 1.876569 2.803870 3.630956 4.667100 5.006949 36 O 3.083746 3.611256 4.452128 5.212865 5.260265 37 H 3.503709 3.279362 4.188908 4.779585 4.605120 21 22 23 24 25 21 C 0.000000 22 C 1.386805 0.000000 23 H 2.135846 1.084827 0.000000 24 H 1.083452 2.154116 2.470257 0.000000 25 O 2.341059 3.622752 4.476274 2.533487 0.000000 26 C 3.651642 4.806588 5.753510 3.956617 1.425346 27 H 4.353121 5.621779 6.488783 4.418985 2.012898 28 H 4.029117 5.047711 6.033803 4.457282 2.088313 29 H 4.012854 5.029117 6.017777 4.447160 2.088060 30 H 3.401219 3.858774 4.943549 4.293589 2.741903 31 H 3.853226 3.376668 4.280001 4.936579 4.575185 32 H 3.963672 2.580660 2.329463 4.645378 6.095683 33 O 4.753270 3.598482 3.880447 5.674286 6.381692 34 H 4.570609 3.508919 3.780667 5.435308 6.166790 35 H 4.437813 3.348416 3.373324 5.147810 6.244834 36 O 4.561798 3.690291 3.551390 5.046589 6.338031 37 H 3.781756 3.028110 2.843696 4.158130 5.620351 26 27 28 29 30 26 C 0.000000 27 H 1.087068 0.000000 28 H 1.093463 1.779388 0.000000 29 H 1.093372 1.780089 1.786752 0.000000 30 H 2.552337 3.632744 2.353339 2.347406 0.000000 31 H 4.872751 5.956786 4.679951 4.662706 2.440118 32 H 7.120168 8.040468 7.183286 7.206578 5.495180 33 O 7.076431 8.104213 6.866180 7.103432 4.957314 34 H 6.889901 7.881448 6.596046 7.060207 4.930550 35 H 7.120911 8.035253 7.435256 6.854920 5.473386 36 O 7.298671 8.098464 7.792660 7.011571 6.047936 37 H 6.681512 7.425448 7.222505 6.491059 5.686587 31 32 33 34 35 31 H 0.000000 32 H 3.765897 0.000000 33 O 2.766090 2.073439 0.000000 34 H 3.043237 2.330451 0.966277 0.000000 35 H 3.864815 2.502072 3.517972 4.214350 0.000000 36 O 4.873752 3.414724 4.778994 5.378371 1.356866 37 H 4.807896 3.320107 4.849543 5.298753 1.867005 36 37 36 O 0.000000 37 H 0.965336 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.676634 0.904713 -0.164294 2 6 0 0.169527 -0.349607 -0.076533 3 6 0 1.615308 -0.217385 -0.126966 4 6 0 2.309260 0.937597 0.314528 5 6 0 3.684388 0.992115 0.344132 6 6 0 4.435191 -0.115112 -0.073687 7 6 0 3.785826 -1.274316 -0.521996 8 6 0 2.411278 -1.315034 -0.544436 9 1 0 1.916238 -2.213721 -0.894337 10 1 0 4.371914 -2.121301 -0.848796 11 7 0 5.860174 -0.063873 -0.053096 12 8 0 6.427304 0.965150 0.351943 13 8 0 6.500452 -1.052137 -0.436635 14 1 0 4.194097 1.883204 0.681194 15 1 0 1.751508 1.808312 0.632691 16 1 0 -0.190793 -1.119167 -0.764373 17 6 0 -2.159839 0.603819 -0.062668 18 6 0 -2.840331 -0.029209 -1.100394 19 6 0 -4.199306 -0.326195 -1.013028 20 6 0 -4.905981 0.011258 0.142897 21 6 0 -4.238220 0.650355 1.191794 22 6 0 -2.887021 0.942642 1.081996 23 1 0 -2.388121 1.445510 1.903625 24 1 0 -4.794762 0.917863 2.082058 25 8 0 -6.234733 -0.226061 0.339509 26 6 0 -6.962062 -0.886753 -0.693008 27 1 0 -7.977862 -0.987254 -0.319157 28 1 0 -6.970929 -0.296545 -1.613463 29 1 0 -6.549619 -1.878471 -0.897577 30 1 0 -4.686446 -0.811406 -1.846403 31 1 0 -2.307535 -0.292516 -2.006769 32 1 0 -0.420364 1.575434 0.663685 33 8 0 -0.372662 1.591724 -1.409141 34 1 0 -0.940487 2.371642 -1.463879 35 1 0 -0.068232 -0.864634 1.090810 36 8 0 -0.327399 -1.419336 2.301688 37 1 0 -1.151825 -1.017911 2.603437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0580529 0.0968592 0.0963634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1556.5230296567 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.28D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.67D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996623 -0.082112 -0.000360 0.000541 Ang= -9.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2198 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2891 2884. Error on total polarization charges = 0.02436 SCF Done: E(RB3LYP) = -1012.42279606 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0039 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130870 0.000570969 0.000161969 2 6 0.000212677 -0.000258904 -0.000021639 3 6 0.001141484 -0.000581633 0.000214424 4 6 -0.000145703 0.000156757 -0.000051436 5 6 0.000530623 -0.000059727 0.000704007 6 6 -0.000965791 0.000037287 -0.001154290 7 6 -0.000044768 0.000047921 -0.000068881 8 6 0.000037282 -0.000027584 0.000002539 9 1 0.000006796 -0.000045363 0.000017695 10 1 -0.000073031 -0.000026399 -0.000044585 11 7 0.000375073 0.001635432 -0.002295696 12 8 0.000265607 0.000777755 -0.002257813 13 8 -0.000272741 -0.002476006 0.005301415 14 1 0.000224559 0.000083247 -0.000063473 15 1 0.000036896 0.000006392 0.000043979 16 1 0.000349627 -0.000020624 0.000032115 17 6 -0.000348010 0.000045341 0.000002554 18 6 -0.000291748 -0.000181628 -0.000038337 19 6 0.000254408 0.000193958 -0.000094791 20 6 0.002179914 0.000778289 0.000024390 21 6 -0.000201490 -0.000249632 0.000038602 22 6 0.000371531 -0.000280419 -0.000026660 23 1 0.000030961 0.000013324 -0.000057334 24 1 -0.000003225 -0.000025906 0.000034914 25 8 -0.000470677 0.000072580 0.000110939 26 6 -0.001017366 -0.000811001 -0.000134251 27 1 -0.000404255 -0.000211694 -0.000041928 28 1 0.000149414 0.000224228 0.000202865 29 1 0.000143797 0.000164146 -0.000229594 30 1 -0.000611789 -0.000092528 -0.000020994 31 1 -0.000118615 0.000093348 -0.000026302 32 1 0.000244322 -0.000006967 -0.000071119 33 8 -0.000220704 -0.000128870 0.000067798 34 1 0.000040988 0.000039711 0.000032750 35 1 -0.001614565 0.000344076 -0.001339089 36 8 0.000207432 0.001106332 0.000867811 37 1 0.000131956 -0.000906208 0.000177449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301415 RMS 0.000794195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005841029 RMS 0.000614098 Search for a saddle point. Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08006 0.00063 0.00171 0.00275 0.00307 Eigenvalues --- 0.00367 0.00531 0.00805 0.01065 0.01248 Eigenvalues --- 0.01407 0.01620 0.01696 0.01731 0.01786 Eigenvalues --- 0.01879 0.01987 0.02009 0.02084 0.02147 Eigenvalues --- 0.02187 0.02340 0.02466 0.02534 0.02605 Eigenvalues --- 0.02679 0.02711 0.02754 0.02905 0.04573 Eigenvalues --- 0.04716 0.05642 0.05724 0.06170 0.07101 Eigenvalues --- 0.07397 0.08299 0.08417 0.08495 0.09182 Eigenvalues --- 0.10709 0.10721 0.11032 0.11092 0.11512 Eigenvalues --- 0.11811 0.11897 0.12517 0.12600 0.13836 Eigenvalues --- 0.14349 0.15228 0.15730 0.16372 0.16733 Eigenvalues --- 0.17143 0.17407 0.17482 0.17927 0.18276 Eigenvalues --- 0.19113 0.19337 0.19584 0.19753 0.20293 Eigenvalues --- 0.21011 0.21235 0.24509 0.24806 0.25164 Eigenvalues --- 0.27961 0.28565 0.29583 0.30594 0.31331 Eigenvalues --- 0.31646 0.32871 0.33141 0.33469 0.33574 Eigenvalues --- 0.33873 0.34681 0.35067 0.35231 0.35569 Eigenvalues --- 0.35802 0.36008 0.36038 0.36382 0.36532 Eigenvalues --- 0.37317 0.39427 0.40930 0.41156 0.42006 Eigenvalues --- 0.42655 0.43543 0.43631 0.44638 0.46043 Eigenvalues --- 0.49062 0.50651 0.51184 0.52578 0.54554 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69898 -0.66085 0.12250 -0.09107 0.08546 D7 D19 A11 D1 D20 1 -0.05870 0.05844 0.05571 -0.05479 0.05372 RFO step: Lambda0=2.761124302D-06 Lambda=-5.55003302D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08341722 RMS(Int)= 0.00287625 Iteration 2 RMS(Cart)= 0.00337654 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86405 0.00009 0.00000 -0.00141 -0.00141 2.86263 R2 2.86639 0.00039 0.00000 0.00071 0.00071 2.86710 R3 2.07103 0.00014 0.00000 -0.00046 -0.00046 2.07057 R4 2.74760 -0.00004 0.00000 0.00297 0.00297 2.75057 R5 2.74519 0.00116 0.00000 0.00483 0.00483 2.75002 R6 2.06593 -0.00019 0.00000 -0.00016 -0.00016 2.06577 R7 2.45262 0.00090 0.00000 0.00309 0.00309 2.45571 R8 2.67946 0.00007 0.00000 -0.00046 -0.00046 2.67900 R9 2.68094 0.00008 0.00000 -0.00022 -0.00022 2.68071 R10 2.60126 0.00018 0.00000 0.00075 0.00075 2.60201 R11 2.04445 -0.00004 0.00000 0.00012 0.00012 2.04457 R12 2.64847 -0.00053 0.00000 -0.00138 -0.00138 2.64709 R13 2.04183 0.00024 0.00000 0.00037 0.00037 2.04219 R14 2.64994 -0.00007 0.00000 -0.00086 -0.00086 2.64908 R15 2.69485 0.00070 0.00000 0.00275 0.00275 2.69760 R16 2.59901 -0.00008 0.00000 0.00014 0.00014 2.59914 R17 2.04202 -0.00003 0.00000 0.00003 0.00003 2.04205 R18 2.04853 0.00002 0.00000 -0.00001 -0.00001 2.04852 R19 2.34857 0.00147 0.00000 0.00067 0.00067 2.34924 R20 2.34031 0.00584 0.00000 0.01008 0.01008 2.35038 R21 2.63254 0.00033 0.00000 0.00153 0.00153 2.63407 R22 2.64146 -0.00017 0.00000 -0.00075 -0.00074 2.64072 R23 2.63388 -0.00007 0.00000 -0.00129 -0.00129 2.63259 R24 2.04817 -0.00013 0.00000 -0.00025 -0.00025 2.04792 R25 2.63847 -0.00033 0.00000 0.00016 0.00016 2.63863 R26 2.04165 0.00043 0.00000 0.00101 0.00101 2.04265 R27 2.64192 -0.00041 0.00000 -0.00227 -0.00227 2.63965 R28 2.57763 0.00143 0.00000 0.00401 0.00401 2.58164 R29 2.62068 0.00009 0.00000 0.00119 0.00119 2.62187 R30 2.04743 -0.00004 0.00000 -0.00012 -0.00012 2.04731 R31 2.05003 0.00003 0.00000 0.00004 0.00004 2.05006 R32 2.69351 0.00120 0.00000 0.00353 0.00353 2.69704 R33 2.05426 0.00029 0.00000 0.00063 0.00063 2.05489 R34 2.06635 -0.00023 0.00000 -0.00096 -0.00096 2.06539 R35 2.06617 -0.00029 0.00000 -0.00098 -0.00098 2.06520 R36 1.82600 -0.00004 0.00000 0.00004 0.00004 1.82604 R37 2.56411 0.00036 0.00000 0.00470 0.00470 2.56880 R38 1.82422 -0.00053 0.00000 -0.00059 -0.00059 1.82363 A1 1.95830 0.00080 0.00000 0.00792 0.00792 1.96622 A2 1.90944 0.00002 0.00000 0.00166 0.00164 1.91108 A3 1.90065 -0.00056 0.00000 -0.00433 -0.00432 1.89633 A4 1.87490 -0.00028 0.00000 -0.00111 -0.00113 1.87377 A5 1.93427 -0.00015 0.00000 -0.00326 -0.00325 1.93102 A6 1.88470 0.00016 0.00000 -0.00105 -0.00105 1.88365 A7 2.06953 -0.00012 0.00000 -0.00146 -0.00153 2.06799 A8 1.94135 0.00005 0.00000 -0.00334 -0.00337 1.93798 A9 1.85274 0.00001 0.00000 0.00216 0.00213 1.85487 A10 1.95007 -0.00013 0.00000 -0.00718 -0.00720 1.94287 A11 1.82313 0.00041 0.00000 0.01465 0.01464 1.83777 A12 1.79896 -0.00018 0.00000 -0.00280 -0.00277 1.79618 A13 2.15367 0.00026 0.00000 0.00128 0.00128 2.15494 A14 2.09230 -0.00025 0.00000 -0.00172 -0.00172 2.09058 A15 2.03450 -0.00002 0.00000 0.00032 0.00032 2.03483 A16 2.12690 -0.00010 0.00000 -0.00028 -0.00028 2.12662 A17 2.08844 0.00009 0.00000 0.00094 0.00094 2.08937 A18 2.06783 0.00001 0.00000 -0.00065 -0.00065 2.06718 A19 2.09147 -0.00005 0.00000 -0.00081 -0.00081 2.09066 A20 2.10672 0.00007 0.00000 0.00058 0.00058 2.10730 A21 2.08498 -0.00002 0.00000 0.00023 0.00023 2.08521 A22 2.09475 0.00031 0.00000 0.00176 0.00176 2.09651 A23 2.09742 -0.00129 0.00000 -0.00468 -0.00468 2.09274 A24 2.09099 0.00098 0.00000 0.00293 0.00293 2.09392 A25 2.08576 -0.00016 0.00000 -0.00114 -0.00114 2.08462 A26 2.08687 0.00016 0.00000 0.00112 0.00112 2.08799 A27 2.11055 -0.00000 0.00000 0.00001 0.00001 2.11056 A28 2.13298 0.00002 0.00000 0.00015 0.00015 2.13313 A29 2.07166 0.00002 0.00000 0.00013 0.00013 2.07179 A30 2.07855 -0.00004 0.00000 -0.00028 -0.00028 2.07827 A31 2.08339 -0.00263 0.00000 -0.00652 -0.00652 2.07687 A32 2.07541 0.00083 0.00000 0.00196 0.00196 2.07737 A33 2.12437 0.00180 0.00000 0.00457 0.00457 2.12894 A34 2.11517 0.00078 0.00000 0.00403 0.00401 2.11918 A35 2.11237 -0.00073 0.00000 -0.00393 -0.00395 2.10842 A36 2.05560 -0.00005 0.00000 -0.00001 -0.00002 2.05558 A37 2.12517 -0.00018 0.00000 -0.00121 -0.00120 2.12397 A38 2.08657 0.00017 0.00000 0.00182 0.00182 2.08839 A39 2.07140 0.00002 0.00000 -0.00060 -0.00060 2.07080 A40 2.08735 0.00006 0.00000 0.00051 0.00051 2.08786 A41 2.07942 0.00040 0.00000 0.00328 0.00328 2.08270 A42 2.11641 -0.00045 0.00000 -0.00378 -0.00378 2.11262 A43 2.08274 0.00024 0.00000 0.00142 0.00142 2.08416 A44 2.17770 -0.00113 0.00000 -0.00519 -0.00519 2.17251 A45 2.02270 0.00090 0.00000 0.00381 0.00380 2.02650 A46 2.09708 -0.00014 0.00000 -0.00172 -0.00172 2.09536 A47 2.07602 0.00006 0.00000 0.00130 0.00130 2.07732 A48 2.11006 0.00008 0.00000 0.00043 0.00042 2.11048 A49 2.11838 0.00008 0.00000 0.00101 0.00101 2.11939 A50 2.08672 -0.00003 0.00000 -0.00055 -0.00055 2.08617 A51 2.07809 -0.00005 0.00000 -0.00046 -0.00046 2.07763 A52 2.06385 0.00024 0.00000 0.00091 0.00091 2.06476 A53 1.84477 0.00070 0.00000 0.00279 0.00279 1.84756 A54 1.94306 -0.00035 0.00000 -0.00227 -0.00227 1.94079 A55 1.94280 -0.00030 0.00000 -0.00200 -0.00200 1.94080 A56 1.90903 0.00002 0.00000 0.00120 0.00121 1.91023 A57 1.91026 -0.00008 0.00000 0.00017 0.00017 1.91043 A58 1.91255 0.00003 0.00000 0.00025 0.00025 1.91280 A59 1.88286 -0.00002 0.00000 0.00008 0.00008 1.88294 A60 1.84635 -0.00120 0.00000 -0.02313 -0.02313 1.82322 A61 3.14772 -0.00137 0.00000 -0.01691 -0.01691 3.13081 A62 3.15745 0.00048 0.00000 0.00165 0.00164 3.15910 D1 -3.11654 -0.00011 0.00000 0.03169 0.03169 -3.08485 D2 0.86983 0.00016 0.00000 0.04764 0.04763 0.91746 D3 -1.07478 0.00034 0.00000 0.05132 0.05131 -1.02347 D4 -1.03750 0.00005 0.00000 0.03640 0.03641 -1.00109 D5 2.94886 0.00032 0.00000 0.05235 0.05235 3.00121 D6 1.00426 0.00051 0.00000 0.05602 0.05602 1.06028 D7 1.01874 -0.00007 0.00000 0.03357 0.03358 1.05232 D8 -1.27808 0.00020 0.00000 0.04952 0.04953 -1.22856 D9 3.06050 0.00039 0.00000 0.05320 0.05320 3.11370 D10 -1.24178 0.00035 0.00000 0.06537 0.06537 -1.17641 D11 1.88985 0.00044 0.00000 0.07603 0.07603 1.96588 D12 2.94221 0.00002 0.00000 0.05928 0.05928 3.00150 D13 -0.20935 0.00011 0.00000 0.06994 0.06994 -0.13941 D14 0.88709 0.00008 0.00000 0.06301 0.06301 0.95010 D15 -2.26448 0.00017 0.00000 0.07367 0.07367 -2.19080 D16 3.10886 0.00027 0.00000 0.00989 0.00989 3.11874 D17 0.94662 -0.00026 0.00000 0.00505 0.00504 0.95167 D18 -1.10252 0.00008 0.00000 0.00885 0.00886 -1.09366 D19 0.49224 0.00028 0.00000 0.02445 0.02445 0.51669 D20 -2.73126 0.00021 0.00000 0.02263 0.02263 -2.70863 D21 2.78518 0.00009 0.00000 0.01016 0.01018 2.79536 D22 -0.43832 0.00002 0.00000 0.00833 0.00835 -0.42997 D23 -1.56513 0.00003 0.00000 0.01152 0.01150 -1.55364 D24 1.49455 -0.00004 0.00000 0.00969 0.00967 1.50422 D25 0.31036 0.00028 0.00000 0.18072 0.18068 0.49104 D26 2.51489 0.00037 0.00000 0.18739 0.18743 2.70232 D27 -1.72957 0.00005 0.00000 0.18140 0.18140 -1.54817 D28 3.05674 -0.00007 0.00000 -0.00039 -0.00039 3.05636 D29 -0.09242 -0.00005 0.00000 0.00184 0.00184 -0.09058 D30 -0.00545 0.00001 0.00000 0.00147 0.00147 -0.00398 D31 3.12857 0.00003 0.00000 0.00370 0.00370 3.13227 D32 -3.06120 0.00004 0.00000 0.00116 0.00116 -3.06004 D33 0.08278 0.00005 0.00000 0.00196 0.00196 0.08474 D34 0.00395 -0.00001 0.00000 -0.00049 -0.00049 0.00346 D35 -3.13526 0.00000 0.00000 0.00031 0.00031 -3.13495 D36 0.00294 -0.00000 0.00000 -0.00106 -0.00106 0.00188 D37 3.13818 0.00000 0.00000 0.00013 0.00013 3.13831 D38 -3.13116 -0.00002 0.00000 -0.00327 -0.00327 -3.13443 D39 0.00407 -0.00002 0.00000 -0.00208 -0.00208 0.00199 D40 0.00130 -0.00001 0.00000 -0.00037 -0.00037 0.00093 D41 3.13547 0.00000 0.00000 0.00063 0.00063 3.13610 D42 -3.13401 -0.00001 0.00000 -0.00155 -0.00155 -3.13556 D43 0.00015 -0.00000 0.00000 -0.00054 -0.00055 -0.00039 D44 -0.00277 0.00001 0.00000 0.00132 0.00132 -0.00145 D45 3.13436 -0.00001 0.00000 -0.00025 -0.00025 3.13412 D46 -3.13696 0.00001 0.00000 0.00036 0.00036 -3.13661 D47 0.00017 -0.00001 0.00000 -0.00121 -0.00121 -0.00104 D48 0.01351 -0.00024 0.00000 -0.01056 -0.01056 0.00295 D49 -3.13246 0.00012 0.00000 -0.00657 -0.00657 -3.13903 D50 -3.13549 -0.00023 0.00000 -0.00957 -0.00957 3.13812 D51 0.00172 0.00013 0.00000 -0.00558 -0.00558 -0.00386 D52 0.00004 -0.00000 0.00000 -0.00088 -0.00088 -0.00084 D53 3.13924 -0.00001 0.00000 -0.00168 -0.00168 3.13756 D54 -3.13703 0.00001 0.00000 0.00071 0.00071 -3.13632 D55 0.00217 0.00001 0.00000 -0.00010 -0.00010 0.00207 D56 3.12757 0.00004 0.00000 0.00872 0.00874 3.13631 D57 -0.02423 0.00010 0.00000 0.01046 0.01048 -0.01375 D58 -0.00436 -0.00005 0.00000 -0.00159 -0.00159 -0.00595 D59 3.12701 0.00002 0.00000 0.00016 0.00015 3.12717 D60 -3.12210 -0.00007 0.00000 -0.00957 -0.00954 -3.13164 D61 0.02036 -0.00004 0.00000 -0.01041 -0.01039 0.00997 D62 0.00985 0.00002 0.00000 0.00076 0.00076 0.01062 D63 -3.13087 0.00006 0.00000 -0.00008 -0.00009 -3.13096 D64 -0.00398 0.00005 0.00000 0.00183 0.00184 -0.00214 D65 3.13359 0.00012 0.00000 0.00527 0.00527 3.13887 D66 -3.13544 -0.00001 0.00000 0.00009 0.00010 -3.13534 D67 0.00213 0.00006 0.00000 0.00353 0.00354 0.00567 D68 0.00699 -0.00002 0.00000 -0.00120 -0.00120 0.00579 D69 3.13856 0.00008 0.00000 0.00376 0.00374 -3.14089 D70 -3.13049 -0.00010 0.00000 -0.00473 -0.00472 -3.13521 D71 0.00108 0.00001 0.00000 0.00022 0.00022 0.00130 D72 -0.00164 0.00000 0.00000 0.00040 0.00040 -0.00124 D73 3.13153 0.00002 0.00000 0.00187 0.00188 3.13340 D74 -3.13408 -0.00008 0.00000 -0.00407 -0.00408 -3.13816 D75 -0.00092 -0.00006 0.00000 -0.00260 -0.00261 -0.00352 D76 0.01990 -0.00006 0.00000 -0.00875 -0.00874 0.01115 D77 -3.13141 0.00004 0.00000 -0.00396 -0.00396 -3.13537 D78 -0.00697 -0.00000 0.00000 -0.00019 -0.00019 -0.00716 D79 3.13376 -0.00004 0.00000 0.00065 0.00066 3.13441 D80 -3.13997 -0.00002 0.00000 -0.00170 -0.00170 3.14151 D81 0.00076 -0.00005 0.00000 -0.00086 -0.00086 -0.00010 D82 3.12203 0.00005 0.00000 0.00904 0.00904 3.13107 D83 -1.08999 0.00031 0.00000 0.01095 0.01095 -1.07904 D84 1.04952 -0.00012 0.00000 0.00824 0.00824 1.05776 Item Value Threshold Converged? Maximum Force 0.005841 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.403251 0.001800 NO RMS Displacement 0.083558 0.001200 NO Predicted change in Energy=-3.184676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012846 0.054264 0.065870 2 6 0 0.047720 0.005846 1.579534 3 6 0 1.342405 -0.019030 2.243548 4 6 0 2.509114 0.579368 1.704575 5 6 0 3.693658 0.622143 2.405250 6 6 0 3.764726 0.061121 3.686805 7 6 0 2.634015 -0.542988 4.253976 8 6 0 1.457486 -0.577652 3.542411 9 1 0 0.587786 -1.049621 3.985120 10 1 0 2.699566 -0.979467 5.240336 11 7 0 4.993296 0.098075 4.412768 12 8 0 5.985683 0.635057 3.890963 13 8 0 5.038706 -0.407423 5.548273 14 1 0 4.573210 1.080241 1.975823 15 1 0 2.480493 1.013320 0.713889 16 1 0 -0.610388 -0.778595 1.962338 17 6 0 -1.397881 0.155254 -0.483271 18 6 0 -2.304907 -0.895230 -0.353980 19 6 0 -3.603471 -0.806306 -0.850539 20 6 0 -4.018026 0.361634 -1.493752 21 6 0 -3.120195 1.422251 -1.635745 22 6 0 -1.829545 1.311380 -1.138853 23 1 0 -1.143809 2.142620 -1.264159 24 1 0 -3.446172 2.322545 -2.142643 25 8 0 -5.265367 0.555771 -2.016059 26 6 0 -6.222754 -0.495187 -1.890224 27 1 0 -7.132266 -0.126194 -2.358279 28 1 0 -5.888295 -1.398438 -2.406779 29 1 0 -6.421118 -0.725473 -0.840485 30 1 0 -4.274516 -1.645293 -0.731374 31 1 0 -1.998073 -1.811205 0.137217 32 1 0 0.563859 0.934075 -0.284659 33 8 0 0.681963 -1.129529 -0.453281 34 1 0 0.635111 -1.097845 -1.417923 35 1 0 -0.528318 1.095179 1.992147 36 8 0 -1.132676 2.224242 2.448005 37 1 0 -1.760713 2.458537 1.753784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514840 0.000000 3 C 2.552524 1.455246 0.000000 4 C 3.031904 2.530419 1.417667 0.000000 5 C 4.398131 3.788732 2.442466 1.376924 0.000000 6 C 5.214194 4.273146 2.820825 2.402993 1.400778 7 C 4.976693 3.760689 2.446347 2.788321 2.428613 8 C 3.817413 2.486121 1.418573 2.412936 2.780847 9 H 4.112133 2.681889 2.159779 3.397940 3.864871 10 H 5.921331 4.626510 3.427107 3.868830 3.404568 11 N 6.610773 5.700390 4.248322 3.706361 2.448231 12 O 7.116420 6.402969 4.970094 4.107301 2.731463 13 O 7.451789 6.389962 4.973399 4.706018 3.570400 14 H 5.049502 4.668129 3.423181 2.141247 1.080682 15 H 2.725618 2.771773 2.168143 1.081939 2.117898 16 H 2.163022 1.093157 2.114100 3.412008 4.547862 17 C 1.517204 2.523341 3.869765 4.497906 5.872419 18 C 2.539644 3.175731 4.562649 5.439383 6.774847 19 C 3.828595 4.460498 5.886839 6.768486 8.117187 20 C 4.332993 5.109008 6.545727 7.271881 8.645239 21 C 3.818748 4.730741 6.086132 6.599796 7.962312 22 C 2.534976 3.552207 4.824095 5.238787 6.598597 23 H 2.732775 3.751284 4.812275 4.959938 6.259193 24 H 4.689076 5.606156 6.903051 7.301040 8.634342 25 O 5.696093 6.438913 7.882722 8.618946 9.990821 26 C 6.558270 7.183947 8.634027 9.503829 10.864379 27 H 7.547297 8.189995 9.644084 10.486220 11.851238 28 H 6.561083 7.286905 8.706970 9.556748 10.911104 29 H 6.544109 6.945299 8.383472 9.377045 10.707920 30 H 4.680338 5.171874 6.560846 7.543249 8.858412 31 H 2.743877 3.093092 4.336740 5.337245 6.592492 32 H 1.095698 2.145513 2.811827 2.804796 4.138665 33 O 1.455541 2.413229 2.990364 3.303809 4.506646 34 H 1.978941 3.247754 3.882071 4.009355 5.189385 35 H 2.255417 1.299506 2.191864 3.094310 4.268430 36 O 3.419882 2.658733 3.346655 4.064595 5.085474 37 H 3.431486 3.052293 4.000944 4.665311 5.791970 6 7 8 9 10 6 C 0.000000 7 C 1.401834 0.000000 8 C 2.398382 1.375408 0.000000 9 H 3.378711 2.125091 1.084031 0.000000 10 H 2.151940 1.080609 2.141767 2.457662 0.000000 11 N 1.427506 2.449977 3.703523 4.572593 2.665927 12 O 2.302984 3.571169 4.700715 5.655466 3.902058 13 O 2.303828 2.734249 4.108235 4.760940 2.427681 14 H 2.149351 3.403723 3.861417 4.945421 4.290685 15 H 3.375525 3.870127 3.402686 4.305696 4.950547 16 H 4.777084 3.979104 2.610194 2.366585 4.662769 17 C 6.637086 6.259812 4.989628 5.035982 7.129961 18 C 7.354114 6.763896 5.425710 5.217212 7.506545 19 C 8.696565 8.064220 6.705489 6.403862 8.766813 20 C 9.354128 8.837668 7.498429 7.295423 9.605859 21 C 8.808198 8.465337 7.195004 7.173103 9.323002 22 C 7.493063 7.241869 6.023890 6.137827 8.151986 23 H 7.275878 7.206543 6.104894 6.383084 8.174803 24 H 9.544294 9.278830 8.048406 8.074268 10.157842 25 O 10.691581 10.144992 8.796476 8.535270 10.883583 26 C 11.452619 10.779417 9.407785 9.011688 11.431850 27 H 12.462847 11.801521 10.431002 10.034473 12.455198 28 H 11.508384 10.850218 9.488259 9.105915 11.506749 29 H 11.174367 10.391451 9.016874 8.515649 10.964842 30 H 9.330679 8.590495 7.229173 6.800157 9.205567 31 H 7.022466 6.325529 5.005785 4.698195 6.985801 32 H 5.174951 5.202545 4.210743 4.708146 6.224825 33 O 5.297300 5.129602 4.107501 4.440120 6.042393 34 H 6.098847 6.039365 5.054881 5.403466 6.971972 35 H 4.729838 4.218983 3.024087 3.133337 5.027337 36 O 5.495294 5.010694 3.969543 4.005109 5.722494 37 H 6.325714 5.879945 4.772257 4.775091 6.623444 11 12 13 14 15 11 N 0.000000 12 O 1.243166 0.000000 13 O 1.243770 2.174904 0.000000 14 H 2.660793 2.420956 3.897721 0.000000 15 H 4.564380 4.745866 5.651038 2.444672 0.000000 16 H 6.178546 7.016135 6.701415 5.506826 3.784590 17 C 8.051187 8.595415 8.838879 6.523548 4.148645 18 C 8.773387 9.439025 9.434151 7.525886 5.261460 19 C 10.120510 10.794037 10.760629 8.854688 6.540114 20 C 10.777772 11.364159 11.498085 9.293206 6.894137 21 C 10.206209 10.680880 11.023860 8.505814 6.087340 22 C 8.879401 9.318490 9.738830 7.123897 4.700842 23 H 8.606493 8.926236 9.546488 6.656609 4.280602 24 H 10.915416 11.323069 11.772683 9.100306 6.708144 25 O 12.115258 12.707687 12.818767 10.630512 8.225589 26 C 12.879420 13.555276 13.496645 11.575022 9.208881 27 H 13.889804 14.550365 14.516377 12.540259 10.155877 28 H 12.928836 13.593675 13.552281 11.610088 9.251581 29 H 12.592209 13.347896 13.124212 11.492059 9.202073 30 H 10.742154 11.482059 11.300548 9.645709 7.401834 31 H 8.414566 9.155062 8.987012 7.410984 5.326165 32 H 6.510348 6.849920 7.473083 4.605001 2.162605 33 O 6.616120 7.079242 7.451262 5.091703 3.031303 34 H 7.377056 7.734070 8.270201 5.636505 3.522367 35 H 6.110798 6.800693 6.774629 5.101576 3.270105 36 O 6.775575 7.434962 7.390756 5.838563 4.186703 37 H 7.632734 8.240101 8.297227 6.485953 4.599768 16 17 18 19 20 16 H 0.000000 17 C 2.733719 0.000000 18 C 2.872338 1.393889 0.000000 19 C 4.107504 2.433949 1.393107 0.000000 20 C 4.985647 2.815817 2.411133 1.396303 0.000000 21 C 4.908060 2.428960 2.770981 2.411757 1.396843 22 C 3.933411 1.397408 2.389796 2.777505 2.411933 23 H 4.385010 2.150340 3.377144 3.862277 3.389062 24 H 5.874488 3.412647 3.854332 3.388803 2.143186 25 O 6.267137 4.179390 3.692185 2.444502 1.366145 26 C 6.813311 5.067740 4.227245 2.835204 2.398366 27 H 7.850367 6.039705 5.283183 3.897208 3.268620 28 H 6.879658 5.126174 4.160273 2.827176 2.725689 29 H 6.451606 5.112356 4.148336 2.818823 2.717243 30 H 4.629588 3.402727 2.141116 1.080926 2.162120 31 H 2.514561 2.147602 1.083712 2.136068 3.385484 32 H 3.059589 2.120008 3.403084 4.551460 4.773182 33 O 2.761981 2.444855 2.997691 4.315928 5.039449 34 H 3.616538 2.564544 3.133167 4.286315 4.877244 35 H 1.875807 2.786986 3.552789 4.599247 4.986747 36 O 3.086372 3.597697 4.353890 5.115608 5.228002 37 H 3.441768 3.231281 3.998321 4.564807 4.476489 21 22 23 24 25 21 C 0.000000 22 C 1.387434 0.000000 23 H 2.136144 1.084847 0.000000 24 H 1.083391 2.154885 2.470826 0.000000 25 O 2.344609 3.625646 4.480032 2.539092 0.000000 26 C 3.656118 4.809213 5.757227 3.963929 1.427213 27 H 4.360785 5.627830 6.496632 4.430588 2.016805 28 H 4.026556 5.042242 6.029496 4.458638 2.087974 29 H 4.017617 5.031931 6.021249 4.453799 2.087898 30 H 3.400025 3.858217 4.943022 4.292036 2.734389 31 H 3.854580 3.377469 4.280928 4.937878 4.573224 32 H 3.954239 2.569123 2.310007 4.632527 6.092679 33 O 4.729293 3.568714 3.833787 5.640235 6.375990 34 H 4.527765 3.457857 3.699839 5.374119 6.156935 35 H 4.470616 3.397513 3.475556 5.207378 6.228668 36 O 4.611989 3.766231 3.713078 5.141593 6.307995 37 H 3.796181 3.112565 3.096507 4.247518 5.487699 26 27 28 29 30 26 C 0.000000 27 H 1.087403 0.000000 28 H 1.092956 1.780006 0.000000 29 H 1.092855 1.780047 1.786074 0.000000 30 H 2.541910 3.622322 2.339274 2.337921 0.000000 31 H 4.867273 5.952034 4.666489 4.658115 2.442165 32 H 7.118901 8.040797 7.181525 7.200899 5.501142 33 O 7.081123 8.105423 6.859793 7.125092 4.990995 34 H 6.900476 7.884195 6.604772 7.089602 4.987533 35 H 7.073095 8.001880 7.368720 6.787021 5.381613 36 O 7.219725 8.038657 7.701212 6.890762 5.912099 37 H 6.474032 7.241787 7.015945 6.211885 5.416331 31 32 33 34 35 31 H 0.000000 32 H 3.778629 0.000000 33 O 2.827713 2.073847 0.000000 34 H 3.140223 2.327673 0.966299 0.000000 35 H 3.748067 2.530346 3.520543 4.217997 0.000000 36 O 4.730062 3.465576 4.791467 5.395066 1.359352 37 H 4.571687 3.447155 4.869499 5.333625 1.853203 36 37 36 O 0.000000 37 H 0.965022 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.673597 0.857791 -0.308923 2 6 0 0.177133 -0.373122 -0.072597 3 6 0 1.625121 -0.235337 -0.118277 4 6 0 2.308391 0.957008 0.229914 5 6 0 3.683234 1.021352 0.269720 6 6 0 4.442300 -0.113904 -0.042037 7 6 0 3.804609 -1.311497 -0.394543 8 6 0 2.430531 -1.360883 -0.429421 9 1 0 1.943604 -2.288932 -0.706458 10 1 0 4.397982 -2.180538 -0.640293 11 7 0 5.867889 -0.048192 -0.008121 12 8 0 6.414489 1.024049 0.303308 13 8 0 6.525761 -1.065247 -0.290550 14 1 0 4.185747 1.940687 0.534630 15 1 0 1.743713 1.848617 0.468169 16 1 0 -0.162201 -1.209101 -0.689836 17 6 0 -2.157326 0.581304 -0.153976 18 6 0 -2.841291 -0.238136 -1.050434 19 6 0 -4.202184 -0.500834 -0.910047 20 6 0 -4.908078 0.064226 0.153947 21 6 0 -4.238804 0.891427 1.058922 22 6 0 -2.884214 1.144797 0.898099 23 1 0 -2.382345 1.795068 1.606736 24 1 0 -4.794342 1.332661 1.877717 25 8 0 -6.240694 -0.126942 0.386204 26 6 0 -6.968836 -0.970369 -0.505634 27 1 0 -7.989535 -0.988043 -0.131060 28 1 0 -6.961312 -0.570228 -1.522681 29 1 0 -6.564331 -1.985604 -0.508197 30 1 0 -4.694985 -1.140004 -1.629081 31 1 0 -2.310233 -0.680146 -1.885320 32 1 0 -0.407436 1.631671 0.419652 33 8 0 -0.384248 1.375446 -1.638176 34 1 0 -0.947103 2.147016 -1.785170 35 1 0 -0.091108 -0.775138 1.133698 36 8 0 -0.359979 -1.218767 2.390177 37 1 0 -1.265895 -0.931890 2.558361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0627713 0.0967178 0.0961145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.4359157827 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998021 0.062886 0.000368 -0.000129 Ang= 7.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2187 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2063 1815. Error on total polarization charges = 0.02436 SCF Done: E(RB3LYP) = -1012.42309082 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004675 0.000047766 0.000067479 2 6 -0.000033385 -0.000043629 -0.000101183 3 6 -0.000102275 0.000044675 0.000021066 4 6 0.000000308 -0.000006613 0.000000810 5 6 -0.000047126 0.000016309 -0.000083800 6 6 0.000135042 -0.000009355 0.000198193 7 6 0.000011101 -0.000011390 0.000017969 8 6 -0.000025673 0.000005572 -0.000008370 9 1 0.000000117 -0.000003679 -0.000003977 10 1 0.000011660 -0.000002972 0.000002971 11 7 -0.000010113 -0.000263690 0.000296394 12 8 -0.000026684 -0.000067044 0.000227846 13 8 -0.000036499 0.000338061 -0.000675203 14 1 -0.000026686 -0.000012519 0.000006594 15 1 -0.000005519 -0.000001583 -0.000009421 16 1 -0.000007854 -0.000014403 -0.000028519 17 6 -0.000027889 0.000056886 0.000068247 18 6 -0.000026583 0.000033196 0.000041235 19 6 0.000030745 -0.000030784 0.000004411 20 6 -0.000020938 -0.000047871 0.000020160 21 6 -0.000072700 -0.000003262 -0.000034129 22 6 0.000053610 -0.000008750 -0.000029284 23 1 -0.000011778 -0.000001840 0.000037626 24 1 -0.000005179 0.000008388 -0.000001299 25 8 0.000084817 0.000146279 0.000045518 26 6 -0.000025207 -0.000075460 -0.000038890 27 1 0.000023100 0.000009795 -0.000014461 28 1 0.000007838 -0.000021476 0.000018781 29 1 -0.000042188 -0.000001062 0.000010991 30 1 0.000022295 0.000028121 0.000012687 31 1 0.000031974 -0.000007203 -0.000000013 32 1 0.000014024 -0.000019661 0.000017143 33 8 0.000046579 -0.000025014 -0.000040880 34 1 -0.000019527 -0.000005530 -0.000006946 35 1 0.000124541 -0.000053654 0.000034596 36 8 0.000094635 0.000167873 -0.000030672 37 1 -0.000113907 -0.000164478 -0.000043668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675203 RMS 0.000098142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753616 RMS 0.000083900 Search for a saddle point. Step number 26 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08008 0.00050 0.00170 0.00273 0.00310 Eigenvalues --- 0.00400 0.00530 0.00805 0.01081 0.01251 Eigenvalues --- 0.01407 0.01620 0.01696 0.01732 0.01786 Eigenvalues --- 0.01879 0.01987 0.02009 0.02083 0.02147 Eigenvalues --- 0.02188 0.02340 0.02472 0.02535 0.02607 Eigenvalues --- 0.02679 0.02711 0.02754 0.02905 0.04573 Eigenvalues --- 0.04719 0.05650 0.05748 0.06175 0.07102 Eigenvalues --- 0.07397 0.08245 0.08417 0.08496 0.09195 Eigenvalues --- 0.10709 0.10721 0.11032 0.11091 0.11509 Eigenvalues --- 0.11811 0.11897 0.12517 0.12600 0.13836 Eigenvalues --- 0.14350 0.15234 0.15732 0.16371 0.16734 Eigenvalues --- 0.17146 0.17409 0.17486 0.17931 0.18277 Eigenvalues --- 0.19115 0.19339 0.19586 0.19754 0.20294 Eigenvalues --- 0.21012 0.21235 0.24517 0.24814 0.25174 Eigenvalues --- 0.27962 0.28567 0.29592 0.30591 0.31331 Eigenvalues --- 0.31650 0.32870 0.33142 0.33469 0.33572 Eigenvalues --- 0.33873 0.34683 0.35067 0.35228 0.35569 Eigenvalues --- 0.35802 0.36008 0.36039 0.36382 0.36533 Eigenvalues --- 0.37317 0.39430 0.40967 0.41157 0.42033 Eigenvalues --- 0.42657 0.43543 0.43633 0.44639 0.46043 Eigenvalues --- 0.49064 0.50652 0.51184 0.52578 0.54661 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69901 -0.66080 0.12257 -0.09092 0.08545 D19 D7 A11 D20 D1 1 0.05842 -0.05735 0.05597 0.05367 -0.05343 RFO step: Lambda0=1.045783392D-07 Lambda=-5.87093908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02229252 RMS(Int)= 0.00181137 Iteration 2 RMS(Cart)= 0.00185197 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86263 -0.00016 0.00000 -0.00116 -0.00116 2.86147 R2 2.86710 -0.00007 0.00000 -0.00025 -0.00025 2.86685 R3 2.07057 -0.00001 0.00000 -0.00031 -0.00031 2.07026 R4 2.75057 0.00005 0.00000 0.00081 0.00081 2.75139 R5 2.75002 -0.00012 0.00000 -0.00102 -0.00102 2.74900 R6 2.06577 0.00001 0.00000 -0.00003 -0.00003 2.06574 R7 2.45571 -0.00010 0.00000 0.00160 0.00160 2.45731 R8 2.67900 -0.00002 0.00000 0.00026 0.00026 2.67927 R9 2.68071 -0.00001 0.00000 0.00025 0.00025 2.68097 R10 2.60201 -0.00001 0.00000 -0.00024 -0.00024 2.60177 R11 2.04457 0.00001 0.00000 0.00009 0.00009 2.04466 R12 2.64709 0.00007 0.00000 0.00053 0.00053 2.64762 R13 2.04219 -0.00003 0.00000 -0.00010 -0.00010 2.04209 R14 2.64908 0.00001 0.00000 0.00040 0.00040 2.64948 R15 2.69760 -0.00014 0.00000 -0.00161 -0.00161 2.69599 R16 2.59914 0.00002 0.00000 -0.00010 -0.00010 2.59904 R17 2.04205 0.00001 0.00000 0.00001 0.00001 2.04206 R18 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R19 2.34924 -0.00015 0.00000 0.00011 0.00011 2.34935 R20 2.35038 -0.00075 0.00000 -0.00185 -0.00185 2.34853 R21 2.63407 -0.00005 0.00000 -0.00005 -0.00005 2.63402 R22 2.64072 -0.00002 0.00000 -0.00049 -0.00049 2.64023 R23 2.63259 -0.00003 0.00000 -0.00013 -0.00013 2.63246 R24 2.04792 0.00002 0.00000 0.00010 0.00010 2.04802 R25 2.63863 0.00002 0.00000 -0.00002 -0.00002 2.63861 R26 2.04265 -0.00003 0.00000 -0.00007 -0.00007 2.04259 R27 2.63965 -0.00003 0.00000 -0.00022 -0.00022 2.63943 R28 2.58164 -0.00005 0.00000 0.00076 0.00076 2.58240 R29 2.62187 0.00002 0.00000 0.00012 0.00012 2.62199 R30 2.04731 0.00001 0.00000 0.00005 0.00005 2.04737 R31 2.05006 -0.00001 0.00000 -0.00021 -0.00021 2.04986 R32 2.69704 0.00009 0.00000 -0.00046 -0.00046 2.69658 R33 2.05489 -0.00001 0.00000 -0.00007 -0.00007 2.05483 R34 2.06539 0.00001 0.00000 0.00001 0.00001 2.06540 R35 2.06520 0.00002 0.00000 0.00007 0.00007 2.06526 R36 1.82604 0.00001 0.00000 0.00008 0.00008 1.82612 R37 2.56880 -0.00001 0.00000 -0.00260 -0.00260 2.56620 R38 1.82363 0.00007 0.00000 0.00046 0.00046 1.82408 A1 1.96622 -0.00018 0.00000 -0.00141 -0.00141 1.96480 A2 1.91108 0.00002 0.00000 0.00068 0.00068 1.91176 A3 1.89633 0.00010 0.00000 0.00015 0.00015 1.89648 A4 1.87377 0.00004 0.00000 0.00129 0.00129 1.87506 A5 1.93102 0.00006 0.00000 -0.00021 -0.00021 1.93081 A6 1.88365 -0.00004 0.00000 -0.00044 -0.00044 1.88320 A7 2.06799 0.00008 0.00000 0.00199 0.00198 2.06997 A8 1.93798 0.00003 0.00000 0.00001 0.00002 1.93800 A9 1.85487 -0.00019 0.00000 -0.00541 -0.00541 1.84946 A10 1.94287 -0.00006 0.00000 0.00051 0.00050 1.94338 A11 1.83777 0.00007 0.00000 0.00007 0.00007 1.83785 A12 1.79618 0.00004 0.00000 0.00255 0.00254 1.79873 A13 2.15494 -0.00002 0.00000 -0.00018 -0.00018 2.15476 A14 2.09058 0.00000 0.00000 0.00043 0.00043 2.09101 A15 2.03483 0.00002 0.00000 -0.00016 -0.00016 2.03466 A16 2.12662 -0.00000 0.00000 0.00009 0.00009 2.12671 A17 2.08937 -0.00001 0.00000 0.00001 0.00001 2.08938 A18 2.06718 0.00001 0.00000 -0.00009 -0.00009 2.06709 A19 2.09066 0.00001 0.00000 0.00031 0.00031 2.09097 A20 2.10730 -0.00001 0.00000 -0.00024 -0.00024 2.10706 A21 2.08521 0.00000 0.00000 -0.00006 -0.00006 2.08515 A22 2.09651 -0.00003 0.00000 -0.00060 -0.00060 2.09591 A23 2.09274 0.00012 0.00000 0.00104 0.00104 2.09378 A24 2.09392 -0.00010 0.00000 -0.00044 -0.00044 2.09348 A25 2.08462 0.00001 0.00000 0.00036 0.00036 2.08498 A26 2.08799 -0.00001 0.00000 -0.00037 -0.00037 2.08762 A27 2.11056 0.00001 0.00000 0.00001 0.00001 2.11057 A28 2.13313 -0.00001 0.00000 0.00000 0.00000 2.13313 A29 2.07179 -0.00000 0.00000 -0.00007 -0.00007 2.07172 A30 2.07827 0.00001 0.00000 0.00006 0.00006 2.07833 A31 2.07687 0.00029 0.00000 0.00143 0.00143 2.07831 A32 2.07737 -0.00015 0.00000 -0.00069 -0.00069 2.07668 A33 2.12894 -0.00014 0.00000 -0.00075 -0.00075 2.12819 A34 2.11918 -0.00005 0.00000 -0.00152 -0.00152 2.11767 A35 2.10842 0.00001 0.00000 0.00110 0.00110 2.10952 A36 2.05558 0.00004 0.00000 0.00042 0.00042 2.05600 A37 2.12397 -0.00001 0.00000 -0.00003 -0.00003 2.12394 A38 2.08839 -0.00002 0.00000 -0.00059 -0.00059 2.08780 A39 2.07080 0.00003 0.00000 0.00061 0.00061 2.07141 A40 2.08786 -0.00001 0.00000 -0.00042 -0.00042 2.08744 A41 2.08270 -0.00000 0.00000 0.00044 0.00044 2.08314 A42 2.11262 0.00001 0.00000 -0.00002 -0.00002 2.11261 A43 2.08416 0.00002 0.00000 0.00047 0.00047 2.08463 A44 2.17251 0.00009 0.00000 0.00050 0.00050 2.17301 A45 2.02650 -0.00011 0.00000 -0.00097 -0.00097 2.02553 A46 2.09536 -0.00002 0.00000 -0.00015 -0.00015 2.09521 A47 2.07732 0.00001 0.00000 -0.00004 -0.00004 2.07728 A48 2.11048 0.00001 0.00000 0.00019 0.00019 2.11067 A49 2.11939 -0.00002 0.00000 -0.00027 -0.00027 2.11912 A50 2.08617 -0.00000 0.00000 -0.00009 -0.00009 2.08608 A51 2.07763 0.00002 0.00000 0.00036 0.00036 2.07799 A52 2.06476 0.00005 0.00000 0.00008 0.00008 2.06484 A53 1.84756 -0.00005 0.00000 -0.00059 -0.00059 1.84697 A54 1.94079 0.00001 0.00000 -0.00013 -0.00013 1.94067 A55 1.94080 0.00004 0.00000 0.00041 0.00041 1.94121 A56 1.91023 0.00001 0.00000 0.00043 0.00043 1.91066 A57 1.91043 -0.00001 0.00000 -0.00011 -0.00011 1.91032 A58 1.91280 -0.00001 0.00000 -0.00002 -0.00002 1.91278 A59 1.88294 -0.00001 0.00000 -0.00049 -0.00049 1.88246 A60 1.82322 -0.00022 0.00000 -0.00735 -0.00735 1.81587 A61 3.13081 0.00039 0.00000 0.00842 0.00841 3.13922 A62 3.15910 -0.00011 0.00000 -0.01053 -0.01053 3.14857 D1 -3.08485 0.00006 0.00000 0.00954 0.00954 -3.07531 D2 0.91746 0.00002 0.00000 0.00683 0.00683 0.92429 D3 -1.02347 0.00006 0.00000 0.00669 0.00669 -1.01678 D4 -1.00109 0.00001 0.00000 0.01072 0.01072 -0.99038 D5 3.00121 -0.00003 0.00000 0.00800 0.00801 3.00922 D6 1.06028 0.00001 0.00000 0.00787 0.00787 1.06815 D7 1.05232 0.00003 0.00000 0.01065 0.01066 1.06298 D8 -1.22856 -0.00001 0.00000 0.00794 0.00795 -1.22061 D9 3.11370 0.00003 0.00000 0.00781 0.00781 3.12150 D10 -1.17641 -0.00004 0.00000 -0.00337 -0.00337 -1.17977 D11 1.96588 -0.00004 0.00000 -0.00362 -0.00362 1.96225 D12 3.00150 0.00002 0.00000 -0.00421 -0.00421 2.99729 D13 -0.13941 0.00002 0.00000 -0.00447 -0.00447 -0.14387 D14 0.95010 0.00001 0.00000 -0.00432 -0.00432 0.94578 D15 -2.19080 0.00001 0.00000 -0.00458 -0.00458 -2.19538 D16 3.11874 -0.00007 0.00000 0.00171 0.00171 3.12045 D17 0.95167 0.00005 0.00000 0.00353 0.00353 0.95519 D18 -1.09366 -0.00001 0.00000 0.00235 0.00235 -1.09131 D19 0.51669 -0.00008 0.00000 0.00170 0.00170 0.51839 D20 -2.70863 -0.00007 0.00000 0.00297 0.00297 -2.70566 D21 2.79536 -0.00000 0.00000 0.00420 0.00421 2.79956 D22 -0.42997 0.00001 0.00000 0.00547 0.00547 -0.42449 D23 -1.55364 0.00006 0.00000 0.00742 0.00742 -1.54622 D24 1.50422 0.00007 0.00000 0.00869 0.00869 1.51291 D25 0.49104 0.00005 0.00000 0.16598 0.16596 0.65700 D26 2.70232 0.00008 0.00000 0.16352 0.16351 2.86584 D27 -1.54817 0.00014 0.00000 0.16793 0.16795 -1.38022 D28 3.05636 0.00001 0.00000 0.00172 0.00172 3.05808 D29 -0.09058 0.00000 0.00000 0.00206 0.00206 -0.08852 D30 -0.00398 -0.00000 0.00000 0.00047 0.00047 -0.00351 D31 3.13227 -0.00000 0.00000 0.00080 0.00080 3.13308 D32 -3.06004 -0.00001 0.00000 -0.00169 -0.00169 -3.06173 D33 0.08474 -0.00000 0.00000 -0.00078 -0.00078 0.08396 D34 0.00346 -0.00000 0.00000 -0.00051 -0.00051 0.00294 D35 -3.13495 0.00000 0.00000 0.00040 0.00040 -3.13455 D36 0.00188 0.00000 0.00000 -0.00036 -0.00036 0.00153 D37 3.13831 0.00000 0.00000 -0.00015 -0.00015 3.13815 D38 -3.13443 0.00000 0.00000 -0.00069 -0.00069 -3.13512 D39 0.00199 0.00000 0.00000 -0.00049 -0.00049 0.00150 D40 0.00093 0.00000 0.00000 0.00027 0.00027 0.00120 D41 3.13610 -0.00000 0.00000 -0.00018 -0.00018 3.13592 D42 -3.13556 0.00000 0.00000 0.00007 0.00007 -3.13549 D43 -0.00039 0.00000 0.00000 -0.00038 -0.00038 -0.00077 D44 -0.00145 -0.00000 0.00000 -0.00031 -0.00031 -0.00176 D45 3.13412 -0.00000 0.00000 -0.00063 -0.00063 3.13349 D46 -3.13661 -0.00000 0.00000 0.00013 0.00013 -3.13647 D47 -0.00104 -0.00000 0.00000 -0.00019 -0.00019 -0.00123 D48 0.00295 0.00004 0.00000 -0.00096 -0.00096 0.00199 D49 -3.13903 -0.00004 0.00000 -0.00341 -0.00341 3.14075 D50 3.13812 0.00004 0.00000 -0.00140 -0.00140 3.13672 D51 -0.00386 -0.00004 0.00000 -0.00386 -0.00386 -0.00771 D52 -0.00084 0.00000 0.00000 0.00045 0.00045 -0.00039 D53 3.13756 -0.00000 0.00000 -0.00047 -0.00047 3.13709 D54 -3.13632 0.00000 0.00000 0.00078 0.00078 -3.13555 D55 0.00207 -0.00000 0.00000 -0.00014 -0.00014 0.00193 D56 3.13631 0.00002 0.00000 0.00064 0.00064 3.13696 D57 -0.01375 -0.00000 0.00000 -0.00072 -0.00072 -0.01447 D58 -0.00595 0.00002 0.00000 0.00089 0.00089 -0.00506 D59 3.12717 -0.00000 0.00000 -0.00047 -0.00047 3.12670 D60 -3.13164 -0.00001 0.00000 -0.00065 -0.00065 -3.13229 D61 0.00997 -0.00002 0.00000 -0.00246 -0.00246 0.00751 D62 0.01062 -0.00001 0.00000 -0.00089 -0.00089 0.00972 D63 -3.13096 -0.00002 0.00000 -0.00271 -0.00271 -3.13367 D64 -0.00214 -0.00001 0.00000 -0.00018 -0.00018 -0.00232 D65 3.13887 -0.00001 0.00000 0.00004 0.00004 3.13891 D66 -3.13534 0.00001 0.00000 0.00118 0.00118 -3.13417 D67 0.00567 0.00001 0.00000 0.00140 0.00140 0.00706 D68 0.00579 -0.00000 0.00000 -0.00056 -0.00056 0.00523 D69 -3.14089 -0.00003 0.00000 -0.00212 -0.00212 3.14018 D70 -3.13521 -0.00000 0.00000 -0.00078 -0.00078 -3.13599 D71 0.00130 -0.00003 0.00000 -0.00235 -0.00235 -0.00105 D72 -0.00124 0.00001 0.00000 0.00056 0.00056 -0.00068 D73 3.13340 0.00000 0.00000 0.00046 0.00046 3.13387 D74 -3.13816 0.00004 0.00000 0.00199 0.00199 -3.13618 D75 -0.00352 0.00003 0.00000 0.00189 0.00189 -0.00163 D76 0.01115 -0.00002 0.00000 -0.00238 -0.00238 0.00877 D77 -3.13537 -0.00005 0.00000 -0.00390 -0.00390 -3.13927 D78 -0.00716 -0.00000 0.00000 0.00018 0.00018 -0.00698 D79 3.13441 0.00001 0.00000 0.00199 0.00199 3.13640 D80 3.14151 0.00001 0.00000 0.00028 0.00028 -3.14139 D81 -0.00010 0.00002 0.00000 0.00208 0.00208 0.00199 D82 3.13107 0.00005 0.00000 0.00040 0.00040 3.13147 D83 -1.07904 0.00003 0.00000 0.00049 0.00049 -1.07855 D84 1.05776 0.00006 0.00000 0.00067 0.00067 1.05843 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.183187 0.001800 NO RMS Displacement 0.021893 0.001200 NO Predicted change in Energy=-3.176674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017107 0.043443 0.062976 2 6 0 0.052608 -0.000170 1.576158 3 6 0 1.345784 -0.019505 2.242115 4 6 0 2.511297 0.582205 1.703875 5 6 0 3.695109 0.628602 2.405310 6 6 0 3.767224 0.068472 3.687506 7 6 0 2.637470 -0.538716 4.253816 8 6 0 1.461537 -0.576989 3.541553 9 1 0 0.593012 -1.051711 3.983626 10 1 0 2.703754 -0.974978 5.240227 11 7 0 4.994041 0.108470 4.414598 12 8 0 5.987152 0.646274 3.894884 13 8 0 5.037304 -0.393086 5.550863 14 1 0 4.573482 1.089077 1.976143 15 1 0 2.482116 1.016164 0.713153 16 1 0 -0.605297 -0.783401 1.961734 17 6 0 -1.393908 0.152177 -0.483577 18 6 0 -2.305022 -0.894383 -0.351522 19 6 0 -3.604074 -0.800526 -0.845693 20 6 0 -4.014489 0.368814 -1.488994 21 6 0 -3.112892 1.425811 -1.632960 22 6 0 -1.821750 1.309885 -1.138326 23 1 0 -1.133269 2.138770 -1.263230 24 1 0 -3.436331 2.327184 -2.139627 25 8 0 -5.261294 0.567977 -2.011741 26 6 0 -6.221845 -0.480114 -1.888926 27 1 0 -7.129467 -0.106849 -2.357180 28 1 0 -5.889523 -1.383306 -2.406968 29 1 0 -6.422375 -0.712053 -0.839926 30 1 0 -4.278724 -1.636299 -0.724629 31 1 0 -2.000074 -1.811413 0.138995 32 1 0 0.574636 0.917337 -0.291510 33 8 0 0.676649 -1.147620 -0.452995 34 1 0 0.630460 -1.117483 -1.417763 35 1 0 -0.524590 1.093155 1.979153 36 8 0 -1.129937 2.230632 2.407866 37 1 0 -1.852727 2.361599 1.781642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514226 0.000000 3 C 2.553036 1.454708 0.000000 4 C 3.033776 2.529945 1.417807 0.000000 5 C 4.399618 3.788226 2.442540 1.376799 0.000000 6 C 5.215479 4.273274 2.821394 2.403345 1.401061 7 C 4.976781 3.760505 2.446420 2.788294 2.428622 8 C 3.817304 2.486077 1.418706 2.413045 2.780889 9 H 4.111267 2.682103 2.159855 3.398053 3.864912 10 H 5.921080 4.626471 3.427198 3.868805 3.404557 11 N 6.611407 5.699675 4.248039 3.706273 2.448469 12 O 7.119576 6.404154 4.971640 4.109282 2.733606 13 O 7.450492 6.387476 4.971387 4.704383 3.569291 14 H 5.051150 4.667413 3.423117 2.140948 1.080630 15 H 2.728587 2.771320 2.168314 1.081989 2.117770 16 H 2.162484 1.093142 2.113969 3.412408 4.547967 17 C 1.517072 2.521533 3.868435 4.496720 5.871179 18 C 2.538426 3.173955 4.562976 5.440762 6.776517 19 C 3.827652 4.458392 5.886056 6.768309 8.117235 20 C 4.332233 5.106132 6.542515 7.268138 8.641238 21 C 3.818905 4.727817 6.081525 6.593758 7.955630 22 C 2.535428 3.549349 4.819536 5.232868 6.592210 23 H 2.733602 3.747464 4.805341 4.950703 6.249162 24 H 4.689687 5.603243 6.897481 7.293266 8.625490 25 O 5.695709 6.436876 7.879969 8.615055 9.986550 26 C 6.558091 7.183726 8.634041 9.502868 10.863503 27 H 7.546738 8.189306 9.643185 10.483858 11.848782 28 H 6.559307 7.286102 8.707674 9.556988 10.911964 29 H 6.546215 6.947636 8.385874 9.378513 10.709453 30 H 4.679318 5.170202 6.561303 7.544785 8.860492 31 H 2.741403 3.091852 4.339219 5.341416 6.597346 32 H 1.095532 2.145347 2.809199 2.800808 4.134435 33 O 1.455972 2.413199 2.997332 3.318179 4.520616 34 H 1.979025 3.247439 3.887409 4.021332 5.201613 35 H 2.251014 1.300354 2.192136 3.090866 4.266530 36 O 3.405586 2.658313 3.349595 4.058510 5.084051 37 H 3.438596 3.041460 4.013997 4.713491 5.845573 6 7 8 9 10 6 C 0.000000 7 C 1.402044 0.000000 8 C 2.398774 1.375355 0.000000 9 H 3.379071 2.125083 1.084032 0.000000 10 H 2.151906 1.080614 2.141727 2.457676 0.000000 11 N 1.426654 2.449107 3.702788 4.571741 2.664758 12 O 2.303245 3.571190 4.701319 5.655774 3.901167 13 O 2.301790 2.731802 4.105759 4.758335 2.424984 14 H 2.149523 3.403769 3.861410 4.945413 4.290741 15 H 3.375855 3.870152 3.402876 4.305904 4.950573 16 H 4.777333 3.978574 2.609643 2.365582 4.662085 17 C 6.636432 6.258773 4.988680 5.035186 7.129043 18 C 7.356155 6.764900 5.426209 5.216978 7.507463 19 C 8.697189 8.064144 6.705097 6.403198 8.766845 20 C 9.351012 8.834707 7.495853 7.293595 9.603280 21 C 8.802598 8.460506 7.191119 7.170626 9.318684 22 C 7.487749 7.237207 6.020094 6.135356 8.147805 23 H 7.267100 7.198972 6.098713 6.378770 8.167811 24 H 9.536690 9.272570 8.043577 8.071354 10.152200 25 O 10.688548 10.142606 8.794685 8.534677 10.881808 26 C 11.453342 10.780732 9.409243 9.014203 11.433986 27 H 12.462216 11.801900 10.431751 10.036696 12.456584 28 H 11.510996 10.853063 9.490687 9.108946 11.510462 29 H 11.177423 10.395049 9.020625 8.520426 10.969213 30 H 9.333299 8.592052 7.230011 6.800237 9.207164 31 H 7.027633 6.329165 5.008389 4.699195 6.989149 32 H 5.171629 5.199554 4.208560 4.706832 6.222067 33 O 5.307945 5.135138 4.110728 4.438445 6.045803 34 H 6.108154 6.043994 5.057434 5.401919 6.974790 35 H 4.731607 4.223235 3.029054 3.141240 5.033287 36 O 5.504053 5.026946 3.985439 4.028070 5.744162 37 H 6.361965 5.889427 4.766228 4.741419 6.622393 11 12 13 14 15 11 N 0.000000 12 O 1.243224 0.000000 13 O 1.242791 2.173648 0.000000 14 H 2.661677 2.424068 3.897507 0.000000 15 H 4.564468 4.748211 5.649638 2.444233 0.000000 16 H 6.177747 7.017223 6.698741 5.506917 3.785433 17 C 8.049840 8.596226 8.835851 6.522097 4.147553 18 C 8.774846 9.442761 9.433939 7.527680 5.263118 19 C 10.120500 10.796199 10.758966 8.854704 6.540036 20 C 10.773754 11.362040 11.492390 9.288660 6.890166 21 C 10.199544 10.675933 11.015507 8.498198 6.080804 22 C 8.873182 9.314104 9.730980 7.116717 4.694412 23 H 8.596730 8.918188 9.535099 6.645480 4.270520 24 H 10.906499 11.315601 11.762057 9.090082 6.699638 25 O 12.111188 12.705191 12.813186 10.625328 8.221090 26 C 12.879322 13.556578 13.495424 11.573254 9.206986 27 H 13.888224 14.549955 14.513765 12.536624 10.152370 28 H 12.931013 13.597350 13.553713 11.610289 9.250781 29 H 12.594357 13.351398 13.125097 11.492745 9.202648 30 H 10.744303 11.486438 11.301140 9.647974 7.403495 31 H 8.419286 9.162026 8.990254 7.416172 5.330561 32 H 6.506370 6.847970 7.467659 4.600273 2.158146 33 O 6.626544 7.093909 7.458615 5.107723 3.049848 34 H 7.386490 7.747852 8.276882 5.651100 3.538627 35 H 6.111978 6.802390 6.775004 5.098075 3.263275 36 O 6.784810 7.441396 7.402513 5.832541 4.170601 37 H 7.673805 8.298906 8.322731 6.553878 4.662910 16 17 18 19 20 16 H 0.000000 17 C 2.734366 0.000000 18 C 2.872723 1.393863 0.000000 19 C 4.107872 2.433846 1.393037 0.000000 20 C 4.985751 2.815180 2.410765 1.396292 0.000000 21 C 4.908205 2.428607 2.770927 2.411975 1.396727 22 C 3.933443 1.397151 2.389856 2.777796 2.411782 23 H 4.383860 2.149963 3.377015 3.862470 3.388974 24 H 5.874662 3.412425 3.854306 3.388948 2.143083 25 O 6.268416 4.179097 3.692475 2.445168 1.366548 26 C 6.816537 5.067916 4.228088 2.836146 2.398550 27 H 7.853377 6.039380 5.283762 3.897970 3.268499 28 H 6.882477 5.125201 4.160835 2.828513 2.725500 29 H 6.456995 5.114621 4.150226 2.819695 2.717991 30 H 4.630125 3.402781 2.141296 1.080891 2.162071 31 H 2.514874 2.147258 1.083764 2.136427 3.385499 32 H 3.059715 2.120738 3.402700 4.551900 4.774403 33 O 2.758071 2.444917 2.994126 4.312688 5.037822 34 H 3.613821 2.565698 3.131085 4.284741 4.877469 35 H 1.878371 2.776003 3.542922 4.587920 4.973140 36 O 3.091711 3.570728 4.331370 5.088705 5.193508 37 H 3.388147 3.197386 3.918722 4.468685 4.397894 21 22 23 24 25 21 C 0.000000 22 C 1.387498 0.000000 23 H 2.136334 1.084738 0.000000 24 H 1.083419 2.155081 2.471370 0.000000 25 O 2.344138 3.625431 4.479760 2.538041 0.000000 26 C 3.655633 4.809193 5.757053 3.962683 1.426967 27 H 4.359634 5.627131 6.495685 4.428441 2.016132 28 H 4.024910 5.040785 6.027861 4.456159 2.087674 29 H 4.018960 5.034186 6.023373 4.454507 2.087997 30 H 3.400109 3.858480 4.943190 4.291974 2.735129 31 H 3.854582 3.377254 4.280365 4.937908 4.574135 32 H 3.956754 2.571742 2.313672 4.635846 6.094205 33 O 4.730274 3.570855 3.838312 5.642305 6.374334 34 H 4.530710 3.461723 3.706453 5.378253 6.156813 35 H 4.456157 3.383530 3.460759 5.192824 6.216061 36 O 4.572540 3.728519 3.672247 5.099849 6.274190 37 H 3.758088 3.103752 3.136642 4.229106 5.406030 26 27 28 29 30 26 C 0.000000 27 H 1.087367 0.000000 28 H 1.092960 1.780248 0.000000 29 H 1.092890 1.779975 1.786094 0.000000 30 H 2.543239 3.623696 2.342848 2.337255 0.000000 31 H 4.869103 5.953746 4.668298 4.660860 2.443104 32 H 7.120166 8.041713 7.180075 7.205126 5.501251 33 O 7.077901 8.102134 6.854792 7.122891 4.986815 34 H 6.897993 7.881646 6.599951 7.088070 4.984947 35 H 7.063705 7.991758 7.358901 6.781582 5.371581 36 O 7.192920 8.010233 7.674427 6.871495 5.889019 37 H 6.374762 7.146122 6.918416 6.099314 5.305662 31 32 33 34 35 31 H 0.000000 32 H 3.776314 0.000000 33 O 2.820624 2.073773 0.000000 34 H 3.134445 2.326382 0.966343 0.000000 35 H 3.741624 2.528858 3.518436 4.214273 0.000000 36 O 4.716253 3.452093 4.781304 5.379991 1.357975 37 H 4.487096 3.503705 4.868878 5.339140 1.847136 36 37 36 O 0.000000 37 H 0.965264 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672229 0.853587 -0.333757 2 6 0 0.178519 -0.372469 -0.077055 3 6 0 1.626276 -0.236632 -0.118603 4 6 0 2.309138 0.959540 0.217625 5 6 0 3.683765 1.023988 0.260313 6 6 0 4.443837 -0.115102 -0.035887 7 6 0 3.806281 -1.316552 -0.376134 8 6 0 2.432342 -1.366100 -0.414046 9 1 0 1.945901 -2.297072 -0.681986 10 1 0 4.400133 -2.188409 -0.610508 11 7 0 5.868556 -0.050348 0.000527 12 8 0 6.417095 1.024604 0.299172 13 8 0 6.524816 -1.071921 -0.264500 14 1 0 4.185583 1.946305 0.515798 15 1 0 1.744138 1.853991 0.444412 16 1 0 -0.159320 -1.218174 -0.681710 17 6 0 -2.154898 0.578941 -0.167115 18 6 0 -2.841005 -0.255403 -1.048013 19 6 0 -4.201091 -0.517072 -0.898862 20 6 0 -4.903428 0.064418 0.158599 21 6 0 -4.231853 0.905890 1.048407 22 6 0 -2.877998 1.157836 0.878849 23 1 0 -2.373446 1.817704 1.576458 24 1 0 -4.785035 1.359184 1.862232 25 8 0 -6.235895 -0.121673 0.398087 26 6 0 -6.968536 -0.974974 -0.480179 27 1 0 -7.987776 -0.985456 -0.101489 28 1 0 -6.963577 -0.587926 -1.502299 29 1 0 -6.566420 -1.991157 -0.471116 30 1 0 -4.696055 -1.168106 -1.605610 31 1 0 -2.312001 -0.708961 -1.878064 32 1 0 -0.402532 1.642068 0.377405 33 8 0 -0.389099 1.344594 -1.674877 34 1 0 -0.951323 2.114389 -1.833430 35 1 0 -0.095971 -0.750631 1.136439 36 8 0 -0.380492 -1.154328 2.401418 37 1 0 -1.328317 -0.994892 2.490533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0654668 0.0967369 0.0961745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.8659257169 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.93D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 0.008345 0.000132 0.000114 Ang= 0.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25177827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 2579 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2359 1246. Error on total polarization charges = 0.02434 SCF Done: E(RB3LYP) = -1012.42311418 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142528 -0.000134011 -0.000091113 2 6 0.000012786 0.000068527 0.000163607 3 6 0.000010512 -0.000086498 -0.000098293 4 6 -0.000000130 -0.000006694 -0.000000993 5 6 0.000057507 -0.000022662 0.000080383 6 6 -0.000258634 -0.000058562 -0.000276879 7 6 0.000002834 0.000036221 -0.000003993 8 6 0.000009199 0.000012593 -0.000000036 9 1 0.000001213 0.000004219 0.000002168 10 1 -0.000017474 0.000003172 -0.000006692 11 7 0.000057072 0.000352760 -0.000036775 12 8 0.000035690 0.000013616 -0.000225787 13 8 0.000077679 -0.000316042 0.000469445 14 1 0.000030717 0.000011570 0.000000603 15 1 0.000007625 -0.000017650 0.000004099 16 1 -0.000050755 0.000065713 0.000000771 17 6 0.000038046 -0.000200675 0.000002137 18 6 0.000025400 -0.000017598 -0.000020809 19 6 -0.000091940 0.000061317 -0.000013817 20 6 -0.000231450 -0.000012627 -0.000275911 21 6 0.000092061 0.000023116 0.000038891 22 6 -0.000070310 0.000101499 -0.000002838 23 1 0.000017282 0.000008445 -0.000047402 24 1 0.000009883 -0.000012128 0.000006060 25 8 0.000326968 0.000127011 0.000243243 26 6 -0.000075532 -0.000089836 -0.000001720 27 1 -0.000037390 -0.000060504 -0.000030081 28 1 -0.000013732 -0.000036954 0.000015099 29 1 -0.000033730 0.000008865 0.000003666 30 1 0.000018075 -0.000016495 -0.000004471 31 1 -0.000049606 0.000021514 -0.000000403 32 1 -0.000080877 0.000047757 0.000023280 33 8 0.000029282 0.000147346 -0.000027758 34 1 -0.000018840 -0.000046257 0.000017714 35 1 -0.000075620 0.000198478 0.000118709 36 8 -0.000049609 -0.000121231 -0.000114553 37 1 0.000153269 -0.000057315 0.000090448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469445 RMS 0.000110420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560345 RMS 0.000076587 Search for a saddle point. Step number 27 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 22 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 0.00045 0.00144 0.00274 0.00322 Eigenvalues --- 0.00396 0.00534 0.00804 0.01066 0.01250 Eigenvalues --- 0.01407 0.01620 0.01697 0.01733 0.01786 Eigenvalues --- 0.01879 0.01985 0.02009 0.02083 0.02147 Eigenvalues --- 0.02187 0.02339 0.02469 0.02535 0.02606 Eigenvalues --- 0.02679 0.02711 0.02754 0.02905 0.04562 Eigenvalues --- 0.04722 0.05549 0.05776 0.06160 0.07105 Eigenvalues --- 0.07397 0.08199 0.08417 0.08496 0.09191 Eigenvalues --- 0.10710 0.10721 0.11033 0.11092 0.11508 Eigenvalues --- 0.11811 0.11897 0.12517 0.12600 0.13835 Eigenvalues --- 0.14350 0.15229 0.15732 0.16360 0.16734 Eigenvalues --- 0.17148 0.17413 0.17487 0.17932 0.18277 Eigenvalues --- 0.19116 0.19339 0.19588 0.19754 0.20295 Eigenvalues --- 0.21012 0.21235 0.24527 0.24812 0.25195 Eigenvalues --- 0.27961 0.28578 0.29600 0.30600 0.31331 Eigenvalues --- 0.31651 0.32870 0.33142 0.33469 0.33575 Eigenvalues --- 0.33873 0.34683 0.35067 0.35230 0.35569 Eigenvalues --- 0.35802 0.36009 0.36038 0.36382 0.36533 Eigenvalues --- 0.37319 0.39431 0.40989 0.41159 0.42067 Eigenvalues --- 0.42663 0.43543 0.43636 0.44642 0.46046 Eigenvalues --- 0.49067 0.50653 0.51184 0.52579 0.54753 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69917 -0.66078 0.12236 -0.09101 0.08557 D19 D7 A11 D1 D20 1 0.05839 -0.05814 0.05523 -0.05412 0.05339 RFO step: Lambda0=6.410887111D-07 Lambda=-1.29095082D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01519395 RMS(Int)= 0.00003440 Iteration 2 RMS(Cart)= 0.00007435 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 0.00017 0.00000 0.00085 0.00085 2.86232 R2 2.86685 0.00009 0.00000 0.00027 0.00027 2.86712 R3 2.07026 -0.00001 0.00000 0.00020 0.00020 2.07046 R4 2.75139 -0.00008 0.00000 -0.00070 -0.00070 2.75069 R5 2.74900 -0.00003 0.00000 0.00032 0.00032 2.74932 R6 2.06574 -0.00002 0.00000 -0.00007 -0.00007 2.06567 R7 2.45731 0.00003 0.00000 -0.00233 -0.00233 2.45499 R8 2.67927 0.00000 0.00000 -0.00015 -0.00015 2.67912 R9 2.68097 -0.00001 0.00000 -0.00017 -0.00017 2.68079 R10 2.60177 0.00001 0.00000 0.00015 0.00015 2.60192 R11 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 R12 2.64762 -0.00009 0.00000 -0.00043 -0.00043 2.64719 R13 2.04209 0.00003 0.00000 0.00008 0.00008 2.04217 R14 2.64948 -0.00003 0.00000 -0.00033 -0.00033 2.64915 R15 2.69599 0.00025 0.00000 0.00139 0.00139 2.69737 R16 2.59904 -0.00002 0.00000 0.00007 0.00007 2.59912 R17 2.04206 -0.00001 0.00000 -0.00000 -0.00000 2.04206 R18 2.04852 -0.00000 0.00000 -0.00001 -0.00001 2.04852 R19 2.34935 0.00013 0.00000 0.00003 0.00003 2.34939 R20 2.34853 0.00056 0.00000 0.00101 0.00101 2.34955 R21 2.63402 0.00004 0.00000 -0.00007 -0.00007 2.63395 R22 2.64023 0.00012 0.00000 0.00048 0.00048 2.64071 R23 2.63246 0.00005 0.00000 0.00023 0.00023 2.63269 R24 2.04802 -0.00003 0.00000 -0.00008 -0.00008 2.04793 R25 2.63861 -0.00004 0.00000 -0.00008 -0.00008 2.63853 R26 2.04259 0.00000 0.00000 -0.00002 -0.00002 2.04257 R27 2.63943 0.00007 0.00000 0.00036 0.00036 2.63979 R28 2.58240 -0.00025 0.00000 -0.00078 -0.00078 2.58162 R29 2.62199 -0.00001 0.00000 -0.00021 -0.00021 2.62178 R30 2.04737 -0.00002 0.00000 -0.00003 -0.00003 2.04734 R31 2.04986 0.00002 0.00000 0.00007 0.00007 2.04993 R32 2.69658 0.00024 0.00000 0.00118 0.00118 2.69775 R33 2.05483 0.00002 0.00000 0.00003 0.00003 2.05485 R34 2.06540 0.00002 0.00000 -0.00001 -0.00001 2.06538 R35 2.06526 0.00001 0.00000 0.00001 0.00001 2.06527 R36 1.82612 -0.00002 0.00000 -0.00008 -0.00008 1.82604 R37 2.56620 -0.00020 0.00000 0.00186 0.00186 2.56806 R38 1.82408 -0.00018 0.00000 -0.00033 -0.00033 1.82375 A1 1.96480 0.00012 0.00000 0.00009 0.00009 1.96489 A2 1.91176 -0.00004 0.00000 -0.00065 -0.00065 1.91111 A3 1.89648 -0.00002 0.00000 0.00078 0.00078 1.89726 A4 1.87506 -0.00004 0.00000 -0.00069 -0.00069 1.87436 A5 1.93081 -0.00005 0.00000 0.00006 0.00006 1.93086 A6 1.88320 0.00002 0.00000 0.00041 0.00041 1.88361 A7 2.06997 -0.00009 0.00000 -0.00102 -0.00102 2.06895 A8 1.93800 0.00001 0.00000 0.00053 0.00053 1.93853 A9 1.84946 0.00013 0.00000 0.00130 0.00130 1.85076 A10 1.94338 0.00004 0.00000 0.00001 0.00001 1.94338 A11 1.83785 -0.00002 0.00000 -0.00039 -0.00039 1.83746 A12 1.79873 -0.00005 0.00000 -0.00030 -0.00030 1.79843 A13 2.15476 0.00005 0.00000 -0.00004 -0.00004 2.15473 A14 2.09101 -0.00005 0.00000 -0.00025 -0.00025 2.09075 A15 2.03466 -0.00001 0.00000 0.00024 0.00024 2.03490 A16 2.12671 -0.00001 0.00000 -0.00016 -0.00016 2.12654 A17 2.08938 0.00001 0.00000 -0.00014 -0.00014 2.08924 A18 2.06709 0.00000 0.00000 0.00030 0.00030 2.06739 A19 2.09097 -0.00001 0.00000 -0.00027 -0.00027 2.09070 A20 2.10706 0.00002 0.00000 0.00034 0.00034 2.10740 A21 2.08515 -0.00001 0.00000 -0.00007 -0.00007 2.08508 A22 2.09591 0.00004 0.00000 0.00061 0.00061 2.09652 A23 2.09378 -0.00017 0.00000 -0.00116 -0.00116 2.09262 A24 2.09348 0.00013 0.00000 0.00055 0.00055 2.09403 A25 2.08498 -0.00002 0.00000 -0.00038 -0.00038 2.08460 A26 2.08762 0.00003 0.00000 0.00039 0.00039 2.08801 A27 2.11057 -0.00001 0.00000 -0.00001 -0.00001 2.11056 A28 2.13313 0.00001 0.00000 -0.00004 -0.00004 2.13310 A29 2.07172 -0.00000 0.00000 0.00004 0.00004 2.07175 A30 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A31 2.07831 -0.00028 0.00000 -0.00131 -0.00132 2.07699 A32 2.07668 0.00018 0.00000 0.00063 0.00063 2.07731 A33 2.12819 0.00011 0.00000 0.00069 0.00069 2.12888 A34 2.11767 0.00013 0.00000 0.00092 0.00092 2.11858 A35 2.10952 -0.00006 0.00000 -0.00049 -0.00049 2.10903 A36 2.05600 -0.00006 0.00000 -0.00043 -0.00043 2.05557 A37 2.12394 0.00002 0.00000 0.00018 0.00018 2.12412 A38 2.08780 0.00003 0.00000 0.00038 0.00038 2.08818 A39 2.07141 -0.00005 0.00000 -0.00056 -0.00056 2.07085 A40 2.08744 0.00004 0.00000 0.00028 0.00028 2.08771 A41 2.08314 -0.00004 0.00000 -0.00053 -0.00053 2.08261 A42 2.11261 0.00000 0.00000 0.00025 0.00025 2.11286 A43 2.08463 -0.00004 0.00000 -0.00045 -0.00045 2.08417 A44 2.17301 -0.00009 0.00000 -0.00004 -0.00004 2.17298 A45 2.02553 0.00012 0.00000 0.00050 0.00050 2.02603 A46 2.09521 0.00003 0.00000 0.00023 0.00023 2.09544 A47 2.07728 -0.00001 0.00000 -0.00004 -0.00004 2.07724 A48 2.11067 -0.00002 0.00000 -0.00019 -0.00019 2.11049 A49 2.11912 0.00001 0.00000 0.00020 0.00020 2.11932 A50 2.08608 0.00001 0.00000 0.00003 0.00003 2.08610 A51 2.07799 -0.00002 0.00000 -0.00023 -0.00023 2.07776 A52 2.06484 -0.00004 0.00000 0.00003 0.00003 2.06487 A53 1.84697 0.00008 0.00000 0.00031 0.00031 1.84728 A54 1.94067 0.00003 0.00000 0.00004 0.00004 1.94070 A55 1.94121 0.00000 0.00000 -0.00022 -0.00022 1.94099 A56 1.91066 -0.00005 0.00000 -0.00022 -0.00022 1.91044 A57 1.91032 -0.00003 0.00000 0.00004 0.00004 1.91035 A58 1.91278 -0.00002 0.00000 0.00005 0.00005 1.91283 A59 1.88246 0.00005 0.00000 0.00031 0.00031 1.88277 A60 1.81587 -0.00008 0.00000 0.00130 0.00130 1.81717 A61 3.13922 -0.00001 0.00000 -0.00212 -0.00212 3.13710 A62 3.14857 0.00006 0.00000 0.00023 0.00023 3.14880 D1 -3.07531 -0.00006 0.00000 -0.01429 -0.01429 -3.08960 D2 0.92429 -0.00003 0.00000 -0.01385 -0.01385 0.91044 D3 -1.01678 -0.00004 0.00000 -0.01443 -0.01443 -1.03120 D4 -0.99038 -0.00006 0.00000 -0.01555 -0.01555 -1.00593 D5 3.00922 -0.00004 0.00000 -0.01511 -0.01511 2.99411 D6 1.06815 -0.00005 0.00000 -0.01568 -0.01568 1.05247 D7 1.06298 -0.00006 0.00000 -0.01498 -0.01498 1.04800 D8 -1.22061 -0.00004 0.00000 -0.01454 -0.01454 -1.23515 D9 3.12150 -0.00005 0.00000 -0.01511 -0.01511 3.10639 D10 -1.17977 -0.00000 0.00000 0.00054 0.00054 -1.17923 D11 1.96225 -0.00000 0.00000 0.00065 0.00065 1.96290 D12 2.99729 -0.00000 0.00000 0.00177 0.00177 2.99905 D13 -0.14387 -0.00000 0.00000 0.00187 0.00187 -0.14200 D14 0.94578 0.00002 0.00000 0.00165 0.00165 0.94743 D15 -2.19538 0.00002 0.00000 0.00175 0.00175 -2.19363 D16 3.12045 0.00002 0.00000 -0.00327 -0.00327 3.11718 D17 0.95519 -0.00008 0.00000 -0.00395 -0.00395 0.95125 D18 -1.09131 -0.00001 0.00000 -0.00339 -0.00339 -1.09470 D19 0.51839 0.00003 0.00000 -0.00263 -0.00263 0.51576 D20 -2.70566 0.00002 0.00000 -0.00343 -0.00343 -2.70909 D21 2.79956 -0.00001 0.00000 -0.00284 -0.00284 2.79673 D22 -0.42449 -0.00002 0.00000 -0.00363 -0.00363 -0.42813 D23 -1.54622 -0.00006 0.00000 -0.00338 -0.00338 -1.54960 D24 1.51291 -0.00007 0.00000 -0.00418 -0.00418 1.50873 D25 0.65700 0.00002 0.00000 0.01755 0.01755 0.67455 D26 2.86584 -0.00002 0.00000 0.01674 0.01674 2.88258 D27 -1.38022 -0.00002 0.00000 0.01614 0.01614 -1.36408 D28 3.05808 -0.00001 0.00000 -0.00120 -0.00120 3.05688 D29 -0.08852 -0.00002 0.00000 -0.00175 -0.00175 -0.09027 D30 -0.00351 -0.00000 0.00000 -0.00041 -0.00041 -0.00392 D31 3.13308 -0.00000 0.00000 -0.00096 -0.00096 3.13212 D32 -3.06173 0.00001 0.00000 0.00098 0.00098 -3.06076 D33 0.08396 0.00000 0.00000 0.00044 0.00044 0.08440 D34 0.00294 0.00000 0.00000 0.00022 0.00022 0.00316 D35 -3.13455 -0.00000 0.00000 -0.00031 -0.00031 -3.13486 D36 0.00153 0.00000 0.00000 0.00060 0.00060 0.00212 D37 3.13815 0.00000 0.00000 0.00015 0.00015 3.13831 D38 -3.13512 0.00000 0.00000 0.00114 0.00114 -3.13398 D39 0.00150 0.00000 0.00000 0.00070 0.00070 0.00221 D40 0.00120 -0.00000 0.00000 -0.00059 -0.00059 0.00061 D41 3.13592 -0.00000 0.00000 -0.00005 -0.00005 3.13586 D42 -3.13549 -0.00000 0.00000 -0.00015 -0.00015 -3.13565 D43 -0.00077 -0.00000 0.00000 0.00038 0.00038 -0.00039 D44 -0.00176 0.00000 0.00000 0.00041 0.00041 -0.00135 D45 3.13349 0.00000 0.00000 0.00051 0.00051 3.13400 D46 -3.13647 0.00000 0.00000 -0.00012 -0.00012 -3.13659 D47 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00125 D48 0.00199 -0.00009 0.00000 0.00061 0.00061 0.00260 D49 3.14075 0.00011 0.00000 0.00395 0.00395 -3.13849 D50 3.13672 -0.00009 0.00000 0.00114 0.00114 3.13786 D51 -0.00771 0.00012 0.00000 0.00448 0.00448 -0.00323 D52 -0.00039 -0.00001 0.00000 -0.00023 -0.00023 -0.00062 D53 3.13709 0.00000 0.00000 0.00030 0.00030 3.13739 D54 -3.13555 -0.00000 0.00000 -0.00034 -0.00034 -3.13589 D55 0.00193 0.00000 0.00000 0.00019 0.00019 0.00213 D56 3.13696 -0.00000 0.00000 0.00004 0.00004 3.13700 D57 -0.01447 0.00001 0.00000 0.00090 0.00090 -0.01358 D58 -0.00506 -0.00000 0.00000 -0.00006 -0.00006 -0.00512 D59 3.12670 0.00001 0.00000 0.00080 0.00080 3.12750 D60 -3.13229 0.00000 0.00000 -0.00003 -0.00003 -3.13231 D61 0.00751 0.00002 0.00000 0.00107 0.00108 0.00858 D62 0.00972 0.00000 0.00000 0.00007 0.00007 0.00980 D63 -3.13367 0.00002 0.00000 0.00117 0.00117 -3.13249 D64 -0.00232 0.00001 0.00000 0.00006 0.00006 -0.00226 D65 3.13891 0.00000 0.00000 0.00007 0.00007 3.13898 D66 -3.13417 -0.00001 0.00000 -0.00079 -0.00079 -3.13496 D67 0.00706 -0.00001 0.00000 -0.00079 -0.00079 0.00628 D68 0.00523 -0.00000 0.00000 -0.00008 -0.00008 0.00515 D69 3.14018 0.00003 0.00000 0.00180 0.00180 -3.14121 D70 -3.13599 -0.00000 0.00000 -0.00008 -0.00008 -3.13607 D71 -0.00105 0.00003 0.00000 0.00180 0.00179 0.00075 D72 -0.00068 0.00000 0.00000 0.00009 0.00009 -0.00059 D73 3.13387 0.00000 0.00000 0.00013 0.00013 3.13399 D74 -3.13618 -0.00003 0.00000 -0.00163 -0.00163 -3.13781 D75 -0.00163 -0.00002 0.00000 -0.00159 -0.00159 -0.00322 D76 0.00877 -0.00001 0.00000 -0.00480 -0.00480 0.00397 D77 -3.13927 0.00002 0.00000 -0.00299 -0.00299 3.14093 D78 -0.00698 -0.00000 0.00000 -0.00009 -0.00009 -0.00707 D79 3.13640 -0.00002 0.00000 -0.00119 -0.00119 3.13521 D80 -3.14139 -0.00000 0.00000 -0.00013 -0.00013 -3.14152 D81 0.00199 -0.00002 0.00000 -0.00122 -0.00122 0.00076 D82 3.13147 0.00006 0.00000 0.00727 0.00727 3.13874 D83 -1.07855 0.00006 0.00000 0.00722 0.00722 -1.07133 D84 1.05843 0.00005 0.00000 0.00715 0.00715 1.06558 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.054720 0.001800 NO RMS Displacement 0.015207 0.001200 NO Predicted change in Energy=-6.155155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015166 0.059583 0.064439 2 6 0 0.050309 0.016047 1.578082 3 6 0 1.344109 -0.013823 2.242806 4 6 0 2.514596 0.575410 1.701773 5 6 0 3.699172 0.613559 2.402572 6 6 0 3.766613 0.056692 3.686196 7 6 0 2.632062 -0.538259 4.255459 8 6 0 1.455434 -0.568176 3.543870 9 1 0 0.582753 -1.033184 3.988072 10 1 0 2.694812 -0.971691 5.243346 11 7 0 4.995285 0.088695 4.411988 12 8 0 5.991203 0.617317 3.888197 13 8 0 5.037640 -0.413312 5.548673 14 1 0 4.581671 1.064596 1.971745 15 1 0 2.488712 1.005552 0.709338 16 1 0 -0.613569 -0.761728 1.964362 17 6 0 -1.396333 0.159930 -0.482866 18 6 0 -2.302302 -0.891110 -0.351397 19 6 0 -3.601551 -0.804044 -0.846636 20 6 0 -4.017791 0.362801 -1.490627 21 6 0 -3.121240 1.424410 -1.634028 22 6 0 -1.829987 1.315307 -1.138445 23 1 0 -1.145538 2.147453 -1.264127 24 1 0 -3.448797 2.324062 -2.141075 25 8 0 -5.265560 0.555733 -2.012329 26 6 0 -6.219808 -0.499340 -1.892972 27 1 0 -7.127734 -0.133367 -2.366401 28 1 0 -5.878550 -1.400898 -2.408029 29 1 0 -6.423930 -0.731134 -0.844628 30 1 0 -4.271586 -1.643508 -0.725575 31 1 0 -1.993832 -1.806349 0.140165 32 1 0 0.566713 0.937797 -0.289059 33 8 0 0.682487 -1.126358 -0.452284 34 1 0 0.633696 -1.097545 -1.416923 35 1 0 -0.516857 1.112805 1.982017 36 8 0 -1.110875 2.255940 2.414633 37 1 0 -1.843438 2.387580 1.800291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.552794 1.454878 0.000000 4 C 3.032176 2.530000 1.417728 0.000000 5 C 4.398370 3.788272 2.442428 1.376878 0.000000 6 C 5.214450 4.272787 2.820793 2.403029 1.400835 7 C 4.976967 3.760458 2.446349 2.788435 2.428703 8 C 3.817708 2.485964 1.418615 2.413077 2.780903 9 H 4.112321 2.681871 2.159795 3.398052 3.864924 10 H 5.921580 4.626358 3.427120 3.868946 3.404667 11 N 6.610871 5.699920 4.248170 3.706207 2.448090 12 O 7.116545 6.402529 4.970023 4.107189 2.731392 13 O 7.451557 6.389321 4.972979 4.705525 3.569862 14 H 5.049835 4.667726 3.423195 2.141258 1.080671 15 H 2.725653 2.771217 2.168124 1.081951 2.117997 16 H 2.163230 1.093106 2.114095 3.412083 4.547876 17 C 1.517215 2.522099 3.869044 4.498960 5.873305 18 C 2.539172 3.174996 4.560245 5.437711 6.772449 19 C 3.828388 4.459584 5.884612 6.767906 8.115880 20 C 4.333003 5.107509 6.544489 7.273837 8.647045 21 C 3.818977 4.728621 6.085861 6.603864 7.966784 22 C 2.535421 3.550086 4.824347 5.243061 6.603245 23 H 2.733409 3.748479 4.813318 4.966333 6.266476 24 H 4.689478 5.603821 6.903337 7.306663 8.640834 25 O 5.696069 6.437451 7.881516 8.621240 9.993054 26 C 6.558868 7.185277 8.634421 9.506161 10.866297 27 H 7.547664 8.191799 9.645269 10.489373 11.854235 28 H 6.556065 7.283418 8.701784 9.552025 10.905626 29 H 6.550847 6.952954 8.389828 9.385546 10.715862 30 H 4.679838 5.171048 6.557682 7.541080 8.855092 31 H 2.742902 3.093097 4.333140 5.332666 6.586709 32 H 1.095640 2.145346 2.814296 2.808733 4.142741 33 O 1.455601 2.413944 2.989814 3.300394 4.503100 34 H 1.978878 3.248151 3.882364 4.007846 5.187828 35 H 2.251539 1.299122 2.191004 3.091446 4.266265 36 O 3.408132 2.658061 3.347879 4.059112 5.082727 37 H 3.447776 3.042995 4.015347 4.720818 5.850676 6 7 8 9 10 6 C 0.000000 7 C 1.401868 0.000000 8 C 2.398388 1.375393 0.000000 9 H 3.378746 2.125115 1.084029 0.000000 10 H 2.151987 1.080613 2.141752 2.457700 0.000000 11 N 1.427387 2.449979 3.703466 4.572610 2.666037 12 O 2.303021 3.571284 4.700761 5.655569 3.902252 13 O 2.303310 2.734013 4.107971 4.760855 2.427727 14 H 2.149310 3.403743 3.861461 4.945462 4.290697 15 H 3.375655 3.870254 3.402772 4.305719 4.950676 16 H 4.777083 3.979093 2.610188 2.366490 4.662747 17 C 6.636848 6.258367 4.987717 5.032850 7.127941 18 C 7.350661 6.759850 5.421990 5.212937 7.501919 19 C 8.693519 8.059773 6.701140 6.398071 8.761289 20 C 9.353616 8.834588 7.494602 7.289027 9.601370 21 C 8.810105 8.463959 7.192147 7.167101 9.320195 22 C 7.495545 7.241531 6.022090 6.133343 8.150548 23 H 7.280536 7.207575 6.103813 6.378795 8.174629 24 H 9.547785 9.278220 8.045814 8.067895 10.155570 25 O 10.691229 10.141716 8.792399 8.528319 10.878666 26 C 11.452724 10.777769 9.406026 9.008135 11.428937 27 H 12.464223 11.801126 10.430299 10.031979 12.453652 28 H 11.501883 10.843280 9.481869 9.099107 11.499143 29 H 11.180170 10.395147 9.020524 8.517032 10.966894 30 H 9.325613 8.584441 7.223799 6.793789 9.198373 31 H 7.016266 6.320015 5.001571 4.694993 6.980150 32 H 5.178644 5.205482 4.212971 4.709444 6.227556 33 O 5.295136 5.129283 4.108317 4.442453 6.042647 34 H 6.098299 6.040048 5.056180 5.405618 6.973035 35 H 4.729452 4.220218 3.025725 3.136664 5.029534 36 O 5.499405 5.020534 3.979541 4.020251 5.736068 37 H 6.361002 5.883746 4.760159 4.730159 6.613247 11 12 13 14 15 11 N 0.000000 12 O 1.243242 0.000000 13 O 1.243326 2.174548 0.000000 14 H 2.660497 2.420667 3.896990 0.000000 15 H 4.564334 4.745873 5.650608 2.444920 0.000000 16 H 6.178458 7.016119 6.701108 5.506908 3.784510 17 C 8.050929 8.595993 8.837652 6.525341 4.150904 18 C 8.769529 9.435663 9.429415 7.524019 5.260827 19 C 10.117100 10.791657 10.755849 8.854389 6.541177 20 C 10.777362 11.365583 11.495866 9.296842 6.898373 21 C 10.208645 10.685644 11.024325 8.512690 6.094126 22 C 8.882354 9.323375 9.740122 7.130602 4.707591 23 H 8.611996 8.934250 9.550050 6.666661 4.290254 24 H 10.919800 11.330433 11.774764 9.109882 6.716944 25 O 12.115070 12.709631 12.816542 10.634836 8.230343 26 C 12.879310 13.556461 13.495023 11.578164 9.212765 27 H 13.891129 14.553008 14.516305 12.544512 10.160381 28 H 12.921757 13.587005 13.544285 11.605055 9.247705 29 H 12.597723 13.354905 13.127944 11.501298 9.212279 30 H 10.736386 11.477067 11.293418 9.643108 7.401225 31 H 8.407581 9.147824 8.979650 7.405015 5.322025 32 H 6.514066 6.853996 7.476215 4.609468 2.166902 33 O 6.613451 7.075497 7.448979 5.087223 3.026030 34 H 7.376098 7.732265 8.269367 5.634219 3.519245 35 H 6.110423 6.799550 6.775139 5.098766 3.265679 36 O 6.780234 7.436127 7.399416 5.832712 4.174749 37 H 7.672937 8.299083 8.321334 6.562141 4.676292 16 17 18 19 20 16 H 0.000000 17 C 2.729670 0.000000 18 C 2.869024 1.393825 0.000000 19 C 4.102626 2.434042 1.393159 0.000000 20 C 4.978980 2.815809 2.411025 1.396248 0.000000 21 C 4.900615 2.428865 2.770819 2.411782 1.396918 22 C 3.926978 1.397403 2.389729 2.777633 2.412009 23 H 4.378295 2.150237 3.376988 3.862336 3.389118 24 H 5.866450 3.412585 3.854184 3.388798 2.143217 25 O 6.260255 4.179334 3.692282 2.444741 1.366135 26 C 6.810124 5.068426 4.228096 2.836006 2.398760 27 H 7.847591 6.040089 5.283863 3.897879 3.268778 28 H 6.873599 5.121787 4.156822 2.824696 2.722993 29 H 6.453810 5.118749 4.154117 2.823321 2.720940 30 H 4.625407 3.402701 2.141073 1.080880 2.162173 31 H 2.514767 2.147423 1.083720 2.136154 3.385426 32 H 3.059307 2.120423 3.402946 4.551850 4.774104 33 O 2.766387 2.444783 2.995744 4.314207 5.038686 34 H 3.619604 2.564123 3.130183 4.283538 4.875898 35 H 1.877109 2.785157 3.556447 4.603361 4.987815 36 O 3.091339 3.587513 4.355956 5.118872 5.223523 37 H 3.384913 3.221046 3.948434 4.503738 4.433698 21 22 23 24 25 21 C 0.000000 22 C 1.387386 0.000000 23 H 2.136122 1.084774 0.000000 24 H 1.083404 2.154855 2.470877 0.000000 25 O 2.344317 3.625437 4.479728 2.538541 0.000000 26 C 3.656363 4.809655 5.757532 3.963793 1.427590 27 H 4.360623 5.627847 6.496447 4.429933 2.016908 28 H 4.022960 5.037904 6.025008 4.455367 2.088238 29 H 4.022100 5.037714 6.026912 4.457175 2.088390 30 H 3.400104 3.858297 4.943036 4.292113 2.735028 31 H 3.854429 3.377341 4.280677 4.937741 4.573496 32 H 3.955595 2.570631 2.312105 4.634223 6.093525 33 O 4.729828 3.570023 3.836483 5.641358 6.375141 34 H 4.528459 3.459644 3.703921 5.375737 6.155409 35 H 4.467179 3.391549 3.464562 5.202240 6.230194 36 O 4.596158 3.745167 3.680523 5.121035 6.304769 37 H 3.788803 3.128278 3.152045 4.256240 5.440833 26 27 28 29 30 26 C 0.000000 27 H 1.087382 0.000000 28 H 1.092954 1.780120 0.000000 29 H 1.092895 1.780016 1.786126 0.000000 30 H 2.543129 3.623591 2.339197 2.340766 0.000000 31 H 4.868346 5.953041 4.663552 4.663869 2.442169 32 H 7.120026 8.041596 7.176416 7.208543 5.501166 33 O 7.078870 8.102433 6.851825 7.128204 4.988484 34 H 6.896013 7.878512 6.594215 7.090266 4.983757 35 H 7.080833 8.010330 7.371496 6.803201 5.387607 36 O 7.228293 8.047961 7.704626 6.911870 5.920870 37 H 6.413043 7.186118 6.953032 6.140268 5.340934 31 32 33 34 35 31 H 0.000000 32 H 3.777694 0.000000 33 O 2.824193 2.073833 0.000000 34 H 3.135416 2.327914 0.966301 0.000000 35 H 3.754376 2.522407 3.518252 4.214524 0.000000 36 O 4.738672 3.444090 4.782813 5.382398 1.358960 37 H 4.513057 3.503724 4.878745 5.350959 1.848754 36 37 36 O 0.000000 37 H 0.965087 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.673096 0.855965 -0.313829 2 6 0 0.177477 -0.371395 -0.060139 3 6 0 1.625201 -0.236411 -0.110586 4 6 0 2.310452 0.960757 0.216784 5 6 0 3.685402 1.024190 0.252606 6 6 0 4.442635 -0.116771 -0.042597 7 6 0 3.802930 -1.319293 -0.374187 8 6 0 2.428740 -1.367811 -0.405081 9 1 0 1.940183 -2.299648 -0.666060 10 1 0 4.394857 -2.192769 -0.607394 11 7 0 5.868237 -0.051830 -0.013019 12 8 0 6.416662 1.024891 0.279472 13 8 0 6.524270 -1.073424 -0.281019 14 1 0 4.189576 1.947077 0.501482 15 1 0 1.747063 1.856695 0.441521 16 1 0 -0.164464 -1.217652 -0.661642 17 6 0 -2.156630 0.579095 -0.157584 18 6 0 -2.837881 -0.250296 -1.046829 19 6 0 -4.198761 -0.513346 -0.906472 20 6 0 -4.907290 0.061593 0.150382 21 6 0 -4.240509 0.898185 1.048658 22 6 0 -2.885978 1.151635 0.887876 23 1 0 -2.385907 1.808548 1.591529 24 1 0 -4.798070 1.346552 1.862204 25 8 0 -6.240138 -0.128167 0.382395 26 6 0 -6.968487 -0.974148 -0.507458 27 1 0 -7.991049 -0.983544 -0.137757 28 1 0 -6.953576 -0.581147 -1.527201 29 1 0 -6.569676 -1.991658 -0.500883 30 1 0 -4.689167 -1.160548 -1.619868 31 1 0 -2.304624 -0.699720 -1.876350 32 1 0 -0.408591 1.639201 0.405201 33 8 0 -0.382779 1.357216 -1.649209 34 1 0 -0.947031 2.125688 -1.806720 35 1 0 -0.089106 -0.748143 1.154238 36 8 0 -0.363082 -1.151813 2.422607 37 1 0 -1.312769 -1.007452 2.515598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636493 0.0967032 0.0961438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6192809888 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.96D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001438 -0.000036 -0.000058 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25247403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1591 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1846 1420. Error on total polarization charges = 0.02434 SCF Done: E(RB3LYP) = -1012.42311819 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028154 0.000004068 -0.000009987 2 6 0.000024851 -0.000061853 -0.000055002 3 6 -0.000010766 0.000024701 0.000008614 4 6 -0.000001173 -0.000005038 0.000004653 5 6 -0.000050653 0.000007639 -0.000059137 6 6 0.000110472 0.000070559 0.000131346 7 6 0.000010379 -0.000007366 0.000007586 8 6 -0.000007220 0.000003179 0.000001338 9 1 0.000000150 -0.000000134 -0.000000287 10 1 0.000010784 0.000001815 0.000006222 11 7 0.000007701 -0.000237966 -0.000100729 12 8 -0.000017584 0.000003060 0.000199746 13 8 -0.000026045 0.000178758 -0.000182619 14 1 -0.000026400 -0.000007975 -0.000002567 15 1 -0.000003210 -0.000001226 -0.000004321 16 1 -0.000003554 -0.000002513 0.000003934 17 6 -0.000007180 0.000060857 -0.000006019 18 6 -0.000029820 -0.000009919 0.000012330 19 6 0.000022625 -0.000009129 0.000004708 20 6 0.000001706 0.000027240 0.000004725 21 6 -0.000044910 -0.000022493 -0.000016881 22 6 0.000038891 -0.000020761 -0.000005660 23 1 -0.000001778 -0.000000854 0.000014405 24 1 -0.000001747 0.000000205 -0.000002384 25 8 -0.000079347 -0.000080240 0.000031923 26 6 0.000097760 0.000061254 -0.000010523 27 1 0.000009166 0.000004351 -0.000010238 28 1 0.000001546 0.000005347 0.000011503 29 1 0.000002739 0.000010996 -0.000002904 30 1 -0.000017607 0.000004104 -0.000001316 31 1 0.000013247 -0.000007685 0.000002618 32 1 0.000020716 -0.000009471 0.000007076 33 8 0.000021724 -0.000025385 -0.000015744 34 1 -0.000013477 -0.000007432 -0.000001417 35 1 -0.000030518 0.000048736 0.000032584 36 8 0.000002303 0.000026215 0.000027142 37 1 0.000004383 -0.000025645 -0.000024718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237966 RMS 0.000049585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239126 RMS 0.000039736 Search for a saddle point. Step number 28 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 22 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08005 -0.00015 0.00151 0.00274 0.00362 Eigenvalues --- 0.00373 0.00538 0.00805 0.01057 0.01250 Eigenvalues --- 0.01408 0.01620 0.01698 0.01734 0.01786 Eigenvalues --- 0.01880 0.01983 0.02009 0.02082 0.02147 Eigenvalues --- 0.02188 0.02339 0.02472 0.02535 0.02609 Eigenvalues --- 0.02680 0.02713 0.02754 0.02905 0.04563 Eigenvalues --- 0.04727 0.05533 0.05802 0.06159 0.07155 Eigenvalues --- 0.07398 0.08191 0.08417 0.08496 0.09199 Eigenvalues --- 0.10711 0.10722 0.11035 0.11094 0.11508 Eigenvalues --- 0.11811 0.11897 0.12517 0.12600 0.13837 Eigenvalues --- 0.14352 0.15234 0.15733 0.16369 0.16734 Eigenvalues --- 0.17151 0.17419 0.17495 0.17935 0.18279 Eigenvalues --- 0.19117 0.19339 0.19590 0.19754 0.20295 Eigenvalues --- 0.21013 0.21239 0.24533 0.24838 0.25227 Eigenvalues --- 0.27961 0.28592 0.29609 0.30615 0.31336 Eigenvalues --- 0.31654 0.32871 0.33144 0.33469 0.33581 Eigenvalues --- 0.33874 0.34683 0.35068 0.35239 0.35570 Eigenvalues --- 0.35803 0.36009 0.36039 0.36383 0.36534 Eigenvalues --- 0.37322 0.39433 0.41026 0.41161 0.42128 Eigenvalues --- 0.42669 0.43544 0.43639 0.44645 0.46048 Eigenvalues --- 0.49072 0.50655 0.51184 0.52580 0.54939 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69932 -0.66057 0.12234 -0.09138 0.08565 D19 D7 A11 D20 D1 1 0.05885 -0.05620 0.05439 0.05377 -0.05222 RFO step: Lambda0=1.685970225D-08 Lambda=-1.50351065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371826 RMS(Int)= 0.02900379 Iteration 2 RMS(Cart)= 0.02528764 RMS(Int)= 0.00429551 Iteration 3 RMS(Cart)= 0.00433897 RMS(Int)= 0.00008107 Iteration 4 RMS(Cart)= 0.00007778 RMS(Int)= 0.00001142 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 0.00000 0.00000 0.00105 0.00105 2.86337 R2 2.86712 -0.00001 0.00000 -0.00016 -0.00016 2.86696 R3 2.07046 0.00000 0.00000 0.00027 0.00027 2.07073 R4 2.75069 0.00003 0.00000 0.00041 0.00041 2.75110 R5 2.74932 0.00000 0.00000 0.00038 0.00038 2.74970 R6 2.06567 0.00001 0.00000 0.00002 0.00002 2.06569 R7 2.45499 0.00006 0.00000 -0.00441 -0.00441 2.45057 R8 2.67912 -0.00001 0.00000 -0.00027 -0.00027 2.67884 R9 2.68079 -0.00000 0.00000 -0.00042 -0.00042 2.68038 R10 2.60192 0.00000 0.00000 -0.00011 -0.00011 2.60181 R11 2.04459 0.00000 0.00000 0.00001 0.00001 2.04460 R12 2.64719 0.00006 0.00000 0.00135 0.00135 2.64855 R13 2.04217 -0.00002 0.00000 -0.00038 -0.00038 2.04179 R14 2.64915 0.00001 0.00000 0.00075 0.00075 2.64990 R15 2.69737 -0.00007 0.00000 -0.00273 -0.00273 2.69464 R16 2.59912 0.00001 0.00000 0.00021 0.00021 2.59933 R17 2.04206 0.00001 0.00000 -0.00004 -0.00004 2.04202 R18 2.04852 0.00000 0.00000 -0.00001 -0.00001 2.04851 R19 2.34939 -0.00010 0.00000 -0.00140 -0.00140 2.34799 R20 2.34955 -0.00024 0.00000 -0.00319 -0.00319 2.34636 R21 2.63395 0.00001 0.00000 0.00058 0.00058 2.63453 R22 2.64071 -0.00002 0.00000 -0.00058 -0.00058 2.64013 R23 2.63269 -0.00002 0.00000 -0.00024 -0.00024 2.63245 R24 2.04793 0.00001 0.00000 0.00018 0.00018 2.04812 R25 2.63853 -0.00000 0.00000 0.00008 0.00008 2.63861 R26 2.04257 0.00001 0.00000 0.00009 0.00009 2.04266 R27 2.63979 -0.00003 0.00000 -0.00054 -0.00054 2.63925 R28 2.58162 -0.00004 0.00000 0.00008 0.00008 2.58170 R29 2.62178 0.00002 0.00000 0.00034 0.00034 2.62212 R30 2.04734 0.00000 0.00000 0.00006 0.00006 2.04739 R31 2.04993 -0.00000 0.00000 -0.00033 -0.00033 2.04959 R32 2.69775 -0.00014 0.00000 -0.00506 -0.00506 2.69270 R33 2.05485 -0.00000 0.00000 0.00009 0.00009 2.05494 R34 2.06538 -0.00001 0.00000 -0.00017 -0.00017 2.06521 R35 2.06527 -0.00001 0.00000 0.00027 0.00027 2.06554 R36 1.82604 0.00000 0.00000 0.00003 0.00003 1.82607 R37 2.56806 -0.00000 0.00000 0.00803 0.00803 2.57609 R38 1.82375 0.00001 0.00000 0.00019 0.00019 1.82394 A1 1.96489 -0.00003 0.00000 -0.00332 -0.00332 1.96157 A2 1.91111 0.00000 0.00000 -0.00089 -0.00089 1.91022 A3 1.89726 0.00002 0.00000 0.00231 0.00231 1.89957 A4 1.87436 0.00001 0.00000 0.00153 0.00152 1.87589 A5 1.93086 0.00001 0.00000 0.00025 0.00025 1.93111 A6 1.88361 -0.00001 0.00000 0.00021 0.00021 1.88382 A7 2.06895 0.00001 0.00000 0.00112 0.00109 2.07004 A8 1.93853 -0.00000 0.00000 0.00117 0.00118 1.93970 A9 1.85076 0.00000 0.00000 -0.00219 -0.00219 1.84857 A10 1.94338 0.00001 0.00000 0.00272 0.00271 1.94610 A11 1.83746 -0.00001 0.00000 -0.00513 -0.00513 1.83233 A12 1.79843 -0.00001 0.00000 0.00158 0.00158 1.80001 A13 2.15473 -0.00002 0.00000 -0.00171 -0.00171 2.15302 A14 2.09075 0.00002 0.00000 0.00165 0.00165 2.09240 A15 2.03490 -0.00000 0.00000 -0.00000 -0.00000 2.03489 A16 2.12654 0.00001 0.00000 0.00042 0.00042 2.12697 A17 2.08924 -0.00001 0.00000 -0.00088 -0.00088 2.08836 A18 2.06739 -0.00000 0.00000 0.00046 0.00046 2.06785 A19 2.09070 0.00001 0.00000 0.00050 0.00050 2.09120 A20 2.10740 -0.00002 0.00000 -0.00132 -0.00132 2.10608 A21 2.08508 0.00001 0.00000 0.00082 0.00082 2.08590 A22 2.09652 -0.00004 0.00000 -0.00187 -0.00188 2.09465 A23 2.09262 0.00017 0.00000 0.00602 0.00602 2.09864 A24 2.09403 -0.00013 0.00000 -0.00417 -0.00417 2.08986 A25 2.08460 0.00002 0.00000 0.00140 0.00139 2.08600 A26 2.08801 -0.00002 0.00000 -0.00158 -0.00158 2.08643 A27 2.11056 -0.00000 0.00000 0.00019 0.00019 2.11075 A28 2.13310 0.00000 0.00000 -0.00045 -0.00045 2.13264 A29 2.07175 -0.00000 0.00000 0.00033 0.00033 2.07209 A30 2.07833 -0.00000 0.00000 0.00012 0.00012 2.07845 A31 2.07699 0.00024 0.00000 0.00661 0.00653 2.08352 A32 2.07731 -0.00011 0.00000 -0.00334 -0.00342 2.07390 A33 2.12888 -0.00012 0.00000 -0.00326 -0.00334 2.12554 A34 2.11858 -0.00002 0.00000 -0.00200 -0.00200 2.11658 A35 2.10903 0.00001 0.00000 0.00144 0.00144 2.11048 A36 2.05557 0.00002 0.00000 0.00056 0.00056 2.05613 A37 2.12412 -0.00001 0.00000 -0.00031 -0.00031 2.12381 A38 2.08818 -0.00000 0.00000 -0.00083 -0.00083 2.08735 A39 2.07085 0.00002 0.00000 0.00113 0.00113 2.07198 A40 2.08771 -0.00000 0.00000 -0.00034 -0.00034 2.08737 A41 2.08261 0.00002 0.00000 0.00102 0.00102 2.08363 A42 2.11286 -0.00001 0.00000 -0.00068 -0.00068 2.11218 A43 2.08417 0.00002 0.00000 0.00062 0.00062 2.08479 A44 2.17298 -0.00003 0.00000 -0.00080 -0.00080 2.17218 A45 2.02603 0.00001 0.00000 0.00018 0.00018 2.02621 A46 2.09544 -0.00001 0.00000 -0.00015 -0.00015 2.09529 A47 2.07724 0.00000 0.00000 0.00006 0.00006 2.07730 A48 2.11049 0.00001 0.00000 0.00009 0.00009 2.11058 A49 2.11932 -0.00001 0.00000 -0.00036 -0.00036 2.11896 A50 2.08610 -0.00000 0.00000 -0.00022 -0.00022 2.08588 A51 2.07776 0.00001 0.00000 0.00058 0.00058 2.07834 A52 2.06487 -0.00005 0.00000 -0.00082 -0.00082 2.06405 A53 1.84728 -0.00001 0.00000 0.00012 0.00012 1.84740 A54 1.94070 0.00000 0.00000 0.00109 0.00109 1.94179 A55 1.94099 -0.00001 0.00000 0.00013 0.00013 1.94112 A56 1.91044 0.00000 0.00000 -0.00081 -0.00081 1.90963 A57 1.91035 0.00001 0.00000 -0.00004 -0.00004 1.91032 A58 1.91283 0.00001 0.00000 -0.00050 -0.00050 1.91234 A59 1.88277 -0.00000 0.00000 -0.00081 -0.00081 1.88196 A60 1.81717 -0.00006 0.00000 -0.01096 -0.01096 1.80621 A61 3.13710 0.00004 0.00000 0.00229 0.00228 3.13938 A62 3.14880 0.00000 0.00000 -0.01816 -0.01817 3.13063 D1 -3.08960 0.00002 0.00000 -0.03061 -0.03061 -3.12020 D2 0.91044 0.00001 0.00000 -0.03701 -0.03701 0.87342 D3 -1.03120 0.00001 0.00000 -0.03824 -0.03825 -1.06945 D4 -1.00593 0.00002 0.00000 -0.03142 -0.03141 -1.03734 D5 2.99411 0.00000 0.00000 -0.03782 -0.03782 2.95629 D6 1.05247 0.00001 0.00000 -0.03905 -0.03905 1.01341 D7 1.04800 0.00002 0.00000 -0.03034 -0.03033 1.01766 D8 -1.23515 0.00001 0.00000 -0.03674 -0.03674 -1.27189 D9 3.10639 0.00001 0.00000 -0.03797 -0.03797 3.06842 D10 -1.17923 -0.00001 0.00000 -0.01527 -0.01527 -1.19450 D11 1.96290 -0.00001 0.00000 -0.01665 -0.01665 1.94625 D12 2.99905 0.00000 0.00000 -0.01316 -0.01316 2.98589 D13 -0.14200 0.00001 0.00000 -0.01454 -0.01454 -0.15654 D14 0.94743 0.00000 0.00000 -0.01444 -0.01444 0.93299 D15 -2.19363 0.00000 0.00000 -0.01582 -0.01582 -2.20945 D16 3.11718 -0.00002 0.00000 -0.03752 -0.03752 3.07966 D17 0.95125 0.00000 0.00000 -0.03509 -0.03509 0.91616 D18 -1.09470 -0.00001 0.00000 -0.03718 -0.03718 -1.13188 D19 0.51576 -0.00000 0.00000 -0.00539 -0.00539 0.51037 D20 -2.70909 -0.00000 0.00000 -0.00637 -0.00637 -2.71546 D21 2.79673 0.00001 0.00000 0.00034 0.00034 2.79707 D22 -0.42813 0.00001 0.00000 -0.00064 -0.00064 -0.42877 D23 -1.54960 -0.00000 0.00000 0.00069 0.00069 -1.54892 D24 1.50873 -0.00000 0.00000 -0.00029 -0.00029 1.50843 D25 0.67455 -0.00001 0.00000 0.42577 0.42573 1.10028 D26 2.88258 0.00000 0.00000 0.41902 0.41904 -2.98156 D27 -1.36408 0.00000 0.00000 0.42379 0.42380 -0.94027 D28 3.05688 -0.00000 0.00000 -0.00318 -0.00318 3.05370 D29 -0.09027 -0.00000 0.00000 -0.00367 -0.00367 -0.09394 D30 -0.00392 -0.00000 0.00000 -0.00230 -0.00230 -0.00622 D31 3.13212 -0.00000 0.00000 -0.00279 -0.00279 3.12933 D32 -3.06076 0.00000 0.00000 0.00227 0.00228 -3.05848 D33 0.08440 0.00000 0.00000 0.00260 0.00260 0.08700 D34 0.00316 0.00000 0.00000 0.00127 0.00128 0.00444 D35 -3.13486 0.00000 0.00000 0.00159 0.00159 -3.13327 D36 0.00212 0.00000 0.00000 -0.00002 -0.00002 0.00210 D37 3.13831 0.00000 0.00000 0.00087 0.00087 3.13917 D38 -3.13398 -0.00000 0.00000 0.00047 0.00047 -3.13351 D39 0.00221 -0.00000 0.00000 0.00136 0.00136 0.00356 D40 0.00061 0.00000 0.00000 0.00345 0.00345 0.00406 D41 3.13586 0.00000 0.00000 -0.00036 -0.00037 3.13549 D42 -3.13565 0.00000 0.00000 0.00258 0.00258 -3.13306 D43 -0.00039 -0.00000 0.00000 -0.00123 -0.00124 -0.00163 D44 -0.00135 -0.00000 0.00000 -0.00444 -0.00444 -0.00579 D45 3.13400 -0.00000 0.00000 -0.00271 -0.00271 3.13129 D46 -3.13659 -0.00000 0.00000 -0.00067 -0.00068 -3.13727 D47 -0.00125 -0.00000 0.00000 0.00106 0.00106 -0.00019 D48 0.00260 0.00009 0.00000 0.01326 0.01326 0.01586 D49 -3.13849 -0.00009 0.00000 -0.00987 -0.00986 3.13483 D50 3.13786 0.00009 0.00000 0.00947 0.00946 -3.13586 D51 -0.00323 -0.00009 0.00000 -0.01366 -0.01366 -0.01689 D52 -0.00062 0.00000 0.00000 0.00205 0.00205 0.00142 D53 3.13739 0.00000 0.00000 0.00173 0.00173 3.13912 D54 -3.13589 -0.00000 0.00000 0.00030 0.00029 -3.13559 D55 0.00213 -0.00000 0.00000 -0.00002 -0.00003 0.00210 D56 3.13700 0.00000 0.00000 0.00073 0.00073 3.13773 D57 -0.01358 -0.00000 0.00000 -0.00009 -0.00009 -0.01366 D58 -0.00512 0.00000 0.00000 0.00207 0.00207 -0.00305 D59 3.12750 -0.00000 0.00000 0.00126 0.00126 3.12875 D60 -3.13231 -0.00000 0.00000 -0.00112 -0.00112 -3.13343 D61 0.00858 -0.00001 0.00000 -0.00270 -0.00270 0.00588 D62 0.00980 -0.00000 0.00000 -0.00245 -0.00245 0.00734 D63 -3.13249 -0.00001 0.00000 -0.00404 -0.00404 -3.13653 D64 -0.00226 -0.00000 0.00000 -0.00002 -0.00002 -0.00228 D65 3.13898 -0.00000 0.00000 0.00081 0.00081 3.13979 D66 -3.13496 0.00000 0.00000 0.00079 0.00079 -3.13416 D67 0.00628 0.00000 0.00000 0.00163 0.00163 0.00791 D68 0.00515 0.00000 0.00000 -0.00170 -0.00170 0.00346 D69 -3.14121 -0.00001 0.00000 -0.00110 -0.00110 3.14088 D70 -3.13607 0.00000 0.00000 -0.00255 -0.00255 -3.13862 D71 0.00075 -0.00001 0.00000 -0.00195 -0.00195 -0.00120 D72 -0.00059 -0.00000 0.00000 0.00133 0.00133 0.00074 D73 3.13399 -0.00000 0.00000 0.00127 0.00127 3.13526 D74 -3.13781 0.00001 0.00000 0.00078 0.00078 -3.13703 D75 -0.00322 0.00001 0.00000 0.00072 0.00072 -0.00251 D76 0.00397 -0.00000 0.00000 -0.03067 -0.03067 -0.02671 D77 3.14093 -0.00001 0.00000 -0.03009 -0.03009 3.11084 D78 -0.00707 0.00000 0.00000 0.00079 0.00079 -0.00628 D79 3.13521 0.00001 0.00000 0.00237 0.00237 3.13758 D80 -3.14152 0.00000 0.00000 0.00085 0.00085 -3.14067 D81 0.00076 0.00001 0.00000 0.00243 0.00243 0.00319 D82 3.13874 0.00002 0.00000 0.04476 0.04476 -3.09968 D83 -1.07133 0.00001 0.00000 0.04444 0.04444 -1.02689 D84 1.06558 0.00001 0.00000 0.04467 0.04467 1.11025 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.446866 0.001800 NO RMS Displacement 0.056849 0.001200 NO Predicted change in Energy=-5.090332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014123 0.089258 0.057703 2 6 0 0.050730 0.061489 1.572239 3 6 0 1.343853 0.003716 2.236882 4 6 0 2.529478 0.549906 1.684150 5 6 0 3.715668 0.568667 2.382889 6 6 0 3.770397 0.034504 3.677500 7 6 0 2.620424 -0.521517 4.256078 8 6 0 1.441935 -0.531400 3.546794 9 1 0 0.557788 -0.965080 3.999911 10 1 0 2.673538 -0.939870 5.250982 11 7 0 4.995875 0.042468 4.406507 12 8 0 6.009227 0.542387 3.889779 13 8 0 5.012799 -0.431028 5.554195 14 1 0 4.608515 0.987906 1.941895 15 1 0 2.513571 0.961178 0.683533 16 1 0 -0.637834 -0.688829 1.969480 17 6 0 -1.399907 0.179237 -0.484611 18 6 0 -2.294298 -0.882079 -0.353168 19 6 0 -3.595911 -0.807092 -0.843802 20 6 0 -4.026052 0.357543 -1.482731 21 6 0 -3.142218 1.429654 -1.624118 22 6 0 -1.848179 1.332856 -1.132751 23 1 0 -1.173823 2.173559 -1.254469 24 1 0 -3.481430 2.327759 -2.126283 25 8 0 -5.277314 0.537993 -2.000626 26 6 0 -6.204593 -0.540595 -1.915883 27 1 0 -7.105135 -0.198333 -2.420246 28 1 0 -5.822595 -1.432015 -2.419666 29 1 0 -6.438781 -0.780119 -0.875444 30 1 0 -4.257807 -1.653082 -0.722967 31 1 0 -1.973271 -1.795413 0.134093 32 1 0 0.561986 0.966431 -0.304455 33 8 0 0.684134 -1.099087 -0.450553 34 1 0 0.603234 -1.095307 -1.413469 35 1 0 -0.476516 1.180564 1.961263 36 8 0 -1.020685 2.364052 2.363232 37 1 0 -1.927773 2.317166 2.036762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515232 0.000000 3 C 2.554274 1.455079 0.000000 4 C 3.030600 2.528886 1.417584 0.000000 5 C 4.397472 3.787631 2.442538 1.376821 0.000000 6 C 5.216849 4.274198 2.822135 2.403948 1.401550 7 C 4.979177 3.761145 2.445947 2.787657 2.428352 8 C 3.820683 2.487134 1.418394 2.412762 2.781130 9 H 4.116819 2.684128 2.159800 3.397866 3.865144 10 H 5.924672 4.627634 3.426838 3.868137 3.404067 11 N 6.613028 5.699815 4.248063 3.708347 2.451703 12 O 7.129614 6.411391 4.978750 4.119892 2.744416 13 O 7.447743 6.381275 4.965353 4.701741 3.569190 14 H 5.046403 4.665650 3.422523 2.140250 1.080469 15 H 2.720138 2.768542 2.167456 1.081957 2.118233 16 H 2.164569 1.093114 2.116177 3.412879 4.550295 17 C 1.517129 2.519691 3.868533 4.503441 5.877356 18 C 2.537936 3.177526 4.552926 5.428633 6.760944 19 C 3.827336 4.459785 5.877864 6.764050 8.109466 20 C 4.332197 5.103003 6.541910 7.282933 8.655739 21 C 3.819381 4.720539 6.088140 6.624705 7.989243 22 C 2.536117 3.541074 4.828054 5.264202 6.625716 23 H 2.734469 3.735057 4.820419 4.998617 6.301839 24 H 4.690370 5.593854 6.908092 7.335610 8.673250 25 O 5.695383 6.432766 7.879199 8.632712 10.004492 26 C 6.554707 7.187389 8.632541 9.509649 10.868370 27 H 7.543658 8.198405 9.649614 10.499128 11.863733 28 H 6.520652 7.256845 8.666183 9.514538 10.864884 29 H 6.577731 6.986645 8.418453 9.420730 10.749362 30 H 4.679164 5.174090 6.548608 7.530909 8.840747 31 H 2.739991 3.100472 4.319941 5.308290 6.558199 32 H 1.095785 2.145293 2.827813 2.828262 4.162421 33 O 1.455818 2.416573 2.978877 3.268246 4.472135 34 H 1.978534 3.249291 3.883482 4.001548 5.183473 35 H 2.248380 1.296787 2.185104 3.083913 4.257534 36 O 3.400143 2.659962 3.343380 4.044247 5.065257 37 H 3.556854 3.036171 4.011937 4.807768 5.918233 6 7 8 9 10 6 C 0.000000 7 C 1.402265 0.000000 8 C 2.399806 1.375507 0.000000 9 H 3.379937 2.125286 1.084024 0.000000 10 H 2.151360 1.080591 2.141950 2.458092 0.000000 11 N 1.425943 2.446114 3.701206 4.569145 2.659206 12 O 2.305508 3.570721 4.704340 5.657099 3.895739 13 O 2.298318 2.723372 4.097658 4.748488 2.413089 14 H 2.150289 3.403866 3.861505 4.945500 4.290748 15 H 3.376710 3.869480 3.402126 4.305104 4.949865 16 H 4.782577 3.984065 2.614984 2.372441 4.668668 17 C 6.638987 6.255257 4.983302 5.025232 7.123369 18 C 7.339410 6.747566 5.412219 5.204861 7.489275 19 C 8.684063 8.045692 6.688291 6.382768 8.744714 20 C 9.355049 8.825096 7.482327 7.267756 9.587006 21 C 8.822575 8.461194 7.183211 7.145242 9.311534 22 C 7.509503 7.242002 6.016515 6.116650 8.146365 23 H 7.303779 7.212896 6.100092 6.360664 8.174138 24 H 9.567231 9.278229 8.037295 8.042905 10.148156 25 O 10.693722 10.131297 8.778711 8.503769 10.862134 26 C 11.450637 10.769140 9.397356 8.994809 11.416855 27 H 12.470521 11.801027 10.429233 10.026300 12.450705 28 H 11.460872 10.801811 9.443682 9.063017 11.457108 29 H 11.208042 10.414825 9.040118 8.529670 10.981483 30 H 9.309356 8.566293 7.209444 6.780034 9.178250 31 H 6.992428 6.302032 4.990780 4.694705 6.964721 32 H 5.197918 5.220116 4.224918 4.717872 6.241436 33 O 5.277392 5.122029 4.107958 4.454273 6.040744 34 H 6.101259 6.045002 5.062176 5.415137 6.980346 35 H 4.721779 4.213585 3.020792 3.135229 5.024076 36 O 5.487126 5.016677 3.981075 4.031552 5.736051 37 H 6.353873 5.802549 4.663631 4.561261 6.489342 11 12 13 14 15 11 N 0.000000 12 O 1.242501 0.000000 13 O 1.241640 2.170411 0.000000 14 H 2.667999 2.440232 3.901990 0.000000 15 H 4.567975 4.761828 5.648692 2.443967 0.000000 16 H 6.181632 7.027578 6.696738 5.507847 3.782531 17 C 8.052811 8.611760 8.829631 6.530161 4.158281 18 C 8.755337 9.432933 9.407128 7.510857 5.252423 19 C 10.104766 10.792894 10.732459 8.848431 6.541048 20 C 10.778570 11.384412 11.482203 9.310272 6.915472 21 C 10.223565 10.720971 11.022459 8.543151 6.126391 22 C 8.898852 9.358925 9.741640 7.159702 4.739399 23 H 8.640219 8.984443 9.561175 6.712522 4.338502 24 H 10.943702 11.377746 11.779328 9.153823 6.760374 25 O 12.117562 12.731178 12.802373 10.652488 8.251163 26 C 12.874900 13.566722 13.477535 11.581971 9.220557 27 H 13.895934 14.572287 14.508280 12.555677 10.173368 28 H 12.876724 13.553573 13.490374 11.562321 9.211345 29 H 12.622480 13.394374 13.137762 11.537159 9.252412 30 H 10.715270 11.467758 11.262340 9.627458 7.393521 31 H 8.378563 9.126376 8.946744 7.371222 5.294566 32 H 6.535002 6.887949 7.489086 4.628276 2.187426 33 O 6.594338 7.063252 7.432405 5.047783 2.979544 34 H 7.379834 7.747982 8.272476 5.624990 3.503703 35 H 6.100947 6.796419 6.755662 5.088716 3.259041 36 O 6.764889 7.420813 7.375476 5.810266 4.156971 37 H 7.663344 8.341431 8.252057 6.670756 4.836887 16 17 18 19 20 16 H 0.000000 17 C 2.712352 0.000000 18 C 2.859355 1.394132 0.000000 19 C 4.083964 2.433988 1.393033 0.000000 20 C 4.949007 2.815080 2.410715 1.396290 0.000000 21 C 4.865578 2.428511 2.770991 2.412005 1.396631 22 C 3.895637 1.397094 2.390127 2.778028 2.411815 23 H 4.344468 2.149678 3.377089 3.862569 3.388986 24 H 5.827617 3.412327 3.854384 3.388976 2.143018 25 O 6.228291 4.178671 3.691762 2.444302 1.366175 26 C 6.790200 5.064751 4.224819 2.832949 2.395895 27 H 7.831747 6.036462 5.280575 3.894922 3.266295 28 H 6.833642 5.089277 4.125739 2.798570 2.703318 29 H 6.461649 5.144256 4.178505 2.843174 2.735750 30 H 4.613378 3.403204 2.141626 1.080928 2.161843 31 H 2.525186 2.147273 1.083818 2.136824 3.385742 32 H 3.057816 2.121592 3.402605 4.552405 4.775895 33 O 2.787916 2.445097 2.987915 4.307980 5.037164 34 H 3.626268 2.549473 3.092798 4.247401 4.852408 35 H 1.876359 2.799572 3.593803 4.642175 5.013747 36 O 3.101886 3.609354 4.420213 5.193555 5.277285 37 H 3.271770 3.347642 4.010147 4.565230 4.541996 21 22 23 24 25 21 C 0.000000 22 C 1.387568 0.000000 23 H 2.136495 1.084598 0.000000 24 H 1.083433 2.155097 2.471616 0.000000 25 O 2.344239 3.625462 4.480007 2.538553 0.000000 26 C 3.653102 4.806397 5.754367 3.960725 1.424914 27 H 4.357623 5.624745 6.493486 4.427052 2.014742 28 H 4.000808 5.009654 5.997409 4.438809 2.086589 29 H 4.038680 5.060088 6.048773 4.468717 2.086254 30 H 3.399982 3.858763 4.943342 4.291754 2.733609 31 H 3.854711 3.377367 4.280182 4.938055 4.573675 32 H 3.959446 2.574731 2.317913 4.639125 6.095734 33 O 4.734211 3.576640 3.848182 5.648298 6.373509 34 H 4.521970 3.461822 3.724071 5.376800 6.131335 35 H 4.474702 3.387857 3.437035 5.201307 6.257565 36 O 4.612262 3.737648 3.625949 5.119798 6.363697 37 H 3.957852 3.319792 3.379537 4.443524 5.539439 26 27 28 29 30 26 C 0.000000 27 H 1.087429 0.000000 28 H 1.092863 1.779573 0.000000 29 H 1.093036 1.780145 1.785854 0.000000 30 H 2.539813 3.619990 2.318668 2.354137 0.000000 31 H 4.866318 5.950743 4.633685 4.689431 2.444159 32 H 7.117191 8.038531 7.140695 7.237900 5.501582 33 O 7.064960 8.084786 6.806304 7.142702 4.980351 34 H 6.848842 7.825415 6.512840 7.069568 4.941419 35 H 7.127798 8.064587 7.389090 6.887654 5.434408 36 O 7.322615 8.152792 7.768177 7.051992 6.011734 37 H 6.487017 7.279954 7.006122 6.198654 5.367311 31 32 33 34 35 31 H 0.000000 32 H 3.774603 0.000000 33 O 2.808644 2.074278 0.000000 34 H 3.086013 2.341448 0.966316 0.000000 35 H 3.799376 2.501563 3.515789 4.211207 0.000000 36 O 4.814315 3.402168 4.776728 5.372872 1.363210 37 H 4.531614 3.674872 4.967855 5.473123 1.844915 36 37 36 O 0.000000 37 H 0.965189 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.678144 0.869719 -0.265623 2 6 0 0.173913 -0.360105 -0.025913 3 6 0 1.621344 -0.229600 -0.097786 4 6 0 2.312514 0.967934 0.214849 5 6 0 3.687817 1.029332 0.235042 6 6 0 4.440914 -0.114790 -0.061896 7 6 0 3.793810 -1.316600 -0.383229 8 6 0 2.419174 -1.363411 -0.397420 9 1 0 1.926204 -2.295491 -0.649048 10 1 0 4.381930 -2.191592 -0.620254 11 7 0 5.865745 -0.059564 -0.050933 12 8 0 6.432138 1.007178 0.240734 13 8 0 6.506827 -1.090645 -0.310850 14 1 0 4.194811 1.953108 0.473806 15 1 0 1.752632 1.865954 0.440064 16 1 0 -0.181859 -1.207577 -0.617618 17 6 0 -2.161175 0.581075 -0.127834 18 6 0 -2.830892 -0.221877 -1.049979 19 6 0 -4.191298 -0.496225 -0.929283 20 6 0 -4.910664 0.039867 0.140644 21 6 0 -4.255315 0.847596 1.072669 22 6 0 -2.900659 1.112808 0.931550 23 1 0 -2.408364 1.745145 1.662405 24 1 0 -4.821489 1.264770 1.896830 25 8 0 -6.244589 -0.163533 0.354432 26 6 0 -6.967084 -0.949208 -0.589547 27 1 0 -8.000586 -0.943677 -0.251400 28 1 0 -6.910345 -0.516257 -1.591386 29 1 0 -6.597465 -1.977570 -0.613662 30 1 0 -4.673549 -1.122297 -1.666761 31 1 0 -2.287926 -0.639636 -1.889816 32 1 0 -0.422840 1.639691 0.471064 33 8 0 -0.378873 1.398329 -1.588654 34 1 0 -0.968879 2.146700 -1.748657 35 1 0 -0.069345 -0.729136 1.193226 36 8 0 -0.320445 -1.104508 2.479456 37 1 0 -1.259145 -1.328850 2.469326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0600633 0.0966397 0.0961870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.5515226953 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.21D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.03D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.007418 -0.000247 -0.000084 Ang= -0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2058 201. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2643 2523. Error on total polarization charges = 0.02418 SCF Done: E(RB3LYP) = -1012.42278116 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077447 0.000049369 0.000139069 2 6 0.000023720 0.000177731 0.000136016 3 6 0.000011937 0.000137218 -0.000184211 4 6 -0.000012140 0.000085473 -0.000036346 5 6 0.000512013 -0.000084506 0.000604358 6 6 -0.000962592 -0.000941840 -0.001379760 7 6 -0.000149495 0.000081114 -0.000084399 8 6 0.000096144 -0.000045991 -0.000009511 9 1 -0.000002486 0.000018847 0.000015815 10 1 -0.000107286 -0.000003571 -0.000057457 11 7 -0.000369812 0.003132296 0.001347811 12 8 0.000306243 -0.000336972 -0.002145778 13 8 0.000325573 -0.001935915 0.001684163 14 1 0.000275309 0.000058907 -0.000002814 15 1 0.000013113 0.000017587 0.000030540 16 1 0.000275467 -0.000140460 0.000107113 17 6 -0.000059138 -0.000222664 0.000095029 18 6 0.000262334 0.000145064 -0.000071879 19 6 -0.000177290 0.000066714 -0.000034688 20 6 0.000006223 -0.000082380 0.000110487 21 6 0.000336089 0.000111195 0.000106046 22 6 -0.000219692 -0.000007374 -0.000190927 23 1 -0.000008236 -0.000010256 -0.000061127 24 1 0.000015756 -0.000018004 -0.000003699 25 8 0.000952661 0.000738865 -0.000356354 26 6 -0.000977548 -0.000657569 0.000098377 27 1 -0.000135449 -0.000041326 0.000123034 28 1 -0.000045267 -0.000037479 -0.000105135 29 1 0.000012857 -0.000128096 0.000026741 30 1 0.000087426 -0.000013244 0.000041629 31 1 -0.000094354 0.000044996 -0.000022292 32 1 0.000092438 -0.000115077 -0.000097356 33 8 -0.000372416 -0.000105134 0.000030925 34 1 0.000189063 0.000082609 0.000035655 35 1 0.000104312 0.000091873 -0.000247279 36 8 -0.000342474 -0.000593332 0.000667070 37 1 0.000214444 0.000481334 -0.000308865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132296 RMS 0.000546142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391127 RMS 0.000426558 Search for a saddle point. Step number 29 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08002 0.00054 0.00157 0.00280 0.00365 Eigenvalues --- 0.00375 0.00539 0.00806 0.01066 0.01250 Eigenvalues --- 0.01409 0.01620 0.01698 0.01734 0.01786 Eigenvalues --- 0.01881 0.01983 0.02009 0.02082 0.02147 Eigenvalues --- 0.02188 0.02339 0.02472 0.02536 0.02609 Eigenvalues --- 0.02680 0.02713 0.02755 0.02905 0.04568 Eigenvalues --- 0.04730 0.05552 0.05811 0.06163 0.07208 Eigenvalues --- 0.07398 0.08194 0.08417 0.08496 0.09209 Eigenvalues --- 0.10711 0.10723 0.11035 0.11094 0.11508 Eigenvalues --- 0.11811 0.11898 0.12517 0.12600 0.13839 Eigenvalues --- 0.14353 0.15236 0.15733 0.16370 0.16734 Eigenvalues --- 0.17151 0.17419 0.17501 0.17936 0.18279 Eigenvalues --- 0.19117 0.19339 0.19590 0.19754 0.20296 Eigenvalues --- 0.21013 0.21240 0.24534 0.24860 0.25240 Eigenvalues --- 0.27962 0.28593 0.29610 0.30615 0.31339 Eigenvalues --- 0.31653 0.32871 0.33144 0.33469 0.33583 Eigenvalues --- 0.33875 0.34684 0.35068 0.35242 0.35570 Eigenvalues --- 0.35803 0.36009 0.36040 0.36383 0.36534 Eigenvalues --- 0.37322 0.39433 0.41037 0.41162 0.42143 Eigenvalues --- 0.42670 0.43545 0.43639 0.44644 0.46048 Eigenvalues --- 0.49074 0.50656 0.51184 0.52580 0.54995 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69939 -0.66052 0.12233 -0.09126 0.08567 D19 D7 D20 A11 D1 1 0.05901 -0.05621 0.05389 0.05385 -0.05224 RFO step: Lambda0=4.024150797D-08 Lambda=-4.59280250D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04237232 RMS(Int)= 0.00549755 Iteration 2 RMS(Cart)= 0.00575822 RMS(Int)= 0.00013490 Iteration 3 RMS(Cart)= 0.00013288 RMS(Int)= 0.00001486 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86337 0.00013 0.00000 -0.00094 -0.00094 2.86243 R2 2.86696 0.00012 0.00000 0.00014 0.00014 2.86710 R3 2.07073 -0.00001 0.00000 -0.00037 -0.00037 2.07036 R4 2.75110 -0.00009 0.00000 0.00038 0.00038 2.75148 R5 2.74970 -0.00016 0.00000 -0.00002 -0.00002 2.74968 R6 2.06569 -0.00004 0.00000 0.00002 0.00002 2.06571 R7 2.45057 0.00002 0.00000 0.00325 0.00325 2.45383 R8 2.67884 0.00005 0.00000 0.00012 0.00012 2.67896 R9 2.68038 0.00003 0.00000 0.00025 0.00025 2.68062 R10 2.60181 -0.00003 0.00000 0.00018 0.00018 2.60199 R11 2.04460 -0.00002 0.00000 -0.00001 -0.00001 2.04459 R12 2.64855 -0.00064 0.00000 -0.00149 -0.00149 2.64705 R13 2.04179 0.00025 0.00000 0.00039 0.00039 2.04218 R14 2.64990 -0.00002 0.00000 -0.00089 -0.00089 2.64900 R15 2.69464 0.00068 0.00000 0.00304 0.00304 2.69768 R16 2.59933 -0.00013 0.00000 -0.00012 -0.00012 2.59921 R17 2.04202 -0.00006 0.00000 0.00006 0.00006 2.04208 R18 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04850 R19 2.34799 0.00101 0.00000 0.00139 0.00139 2.34937 R20 2.34636 0.00230 0.00000 0.00290 0.00290 2.34926 R21 2.63453 -0.00015 0.00000 -0.00042 -0.00042 2.63411 R22 2.64013 0.00007 0.00000 0.00048 0.00048 2.64061 R23 2.63245 0.00013 0.00000 0.00016 0.00016 2.63261 R24 2.04812 -0.00008 0.00000 -0.00016 -0.00016 2.04795 R25 2.63861 -0.00004 0.00000 -0.00006 -0.00006 2.63855 R26 2.04266 -0.00004 0.00000 -0.00004 -0.00004 2.04262 R27 2.63925 0.00017 0.00000 0.00040 0.00040 2.63965 R28 2.58170 0.00024 0.00000 -0.00033 -0.00033 2.58137 R29 2.62212 -0.00021 0.00000 -0.00032 -0.00032 2.62180 R30 2.04739 -0.00002 0.00000 -0.00005 -0.00005 2.04734 R31 2.04959 -0.00001 0.00000 0.00023 0.00023 2.04982 R32 2.69270 0.00141 0.00000 0.00516 0.00516 2.69786 R33 2.05494 0.00004 0.00000 -0.00006 -0.00006 2.05489 R34 2.06521 0.00006 0.00000 0.00012 0.00012 2.06533 R35 2.06554 0.00005 0.00000 -0.00026 -0.00026 2.06527 R36 1.82607 -0.00005 0.00000 -0.00005 -0.00005 1.82602 R37 2.57609 0.00006 0.00000 -0.00475 -0.00475 2.57134 R38 1.82394 -0.00012 0.00000 -0.00026 -0.00026 1.82369 A1 1.96157 0.00056 0.00000 0.00394 0.00394 1.96551 A2 1.91022 0.00001 0.00000 0.00127 0.00127 1.91149 A3 1.89957 -0.00034 0.00000 -0.00270 -0.00269 1.89687 A4 1.87589 -0.00013 0.00000 -0.00111 -0.00112 1.87477 A5 1.93111 -0.00019 0.00000 -0.00101 -0.00101 1.93010 A6 1.88382 0.00009 0.00000 -0.00048 -0.00048 1.88334 A7 2.07004 -0.00025 0.00000 -0.00133 -0.00136 2.06868 A8 1.93970 -0.00010 0.00000 -0.00181 -0.00179 1.93791 A9 1.84857 0.00064 0.00000 0.00697 0.00697 1.85554 A10 1.94610 0.00014 0.00000 -0.00266 -0.00268 1.94342 A11 1.83233 -0.00031 0.00000 0.00189 0.00189 1.83421 A12 1.80001 -0.00008 0.00000 -0.00217 -0.00217 1.79784 A13 2.15302 0.00005 0.00000 0.00137 0.00137 2.15439 A14 2.09240 -0.00011 0.00000 -0.00150 -0.00150 2.09090 A15 2.03489 0.00005 0.00000 0.00014 0.00014 2.03504 A16 2.12697 -0.00011 0.00000 -0.00046 -0.00046 2.12651 A17 2.08836 0.00008 0.00000 0.00077 0.00077 2.08912 A18 2.06785 0.00004 0.00000 -0.00031 -0.00031 2.06754 A19 2.09120 -0.00006 0.00000 -0.00063 -0.00063 2.09056 A20 2.10608 0.00016 0.00000 0.00142 0.00142 2.10750 A21 2.08590 -0.00010 0.00000 -0.00079 -0.00079 2.08511 A22 2.09465 0.00039 0.00000 0.00209 0.00208 2.09673 A23 2.09864 -0.00177 0.00000 -0.00636 -0.00637 2.09227 A24 2.08986 0.00139 0.00000 0.00432 0.00432 2.09417 A25 2.08600 -0.00024 0.00000 -0.00151 -0.00151 2.08449 A26 2.08643 0.00023 0.00000 0.00169 0.00169 2.08813 A27 2.11075 0.00001 0.00000 -0.00020 -0.00020 2.11055 A28 2.13264 -0.00002 0.00000 0.00039 0.00039 2.13303 A29 2.07209 0.00002 0.00000 -0.00027 -0.00027 2.07182 A30 2.07845 0.00000 0.00000 -0.00012 -0.00012 2.07833 A31 2.08352 -0.00239 0.00000 -0.00680 -0.00691 2.07661 A32 2.07390 0.00125 0.00000 0.00377 0.00366 2.07756 A33 2.12554 0.00119 0.00000 0.00358 0.00347 2.12901 A34 2.11658 0.00013 0.00000 0.00171 0.00171 2.11830 A35 2.11048 -0.00002 0.00000 -0.00109 -0.00109 2.10938 A36 2.05613 -0.00011 0.00000 -0.00062 -0.00062 2.05550 A37 2.12381 0.00010 0.00000 0.00035 0.00035 2.12416 A38 2.08735 0.00002 0.00000 0.00089 0.00089 2.08824 A39 2.07198 -0.00012 0.00000 -0.00123 -0.00123 2.07075 A40 2.08737 -0.00000 0.00000 0.00028 0.00028 2.08765 A41 2.08363 -0.00009 0.00000 -0.00081 -0.00081 2.08282 A42 2.11218 0.00009 0.00000 0.00053 0.00053 2.11271 A43 2.08479 -0.00013 0.00000 -0.00055 -0.00055 2.08424 A44 2.17218 0.00018 0.00000 0.00063 0.00063 2.17281 A45 2.02621 -0.00005 0.00000 -0.00008 -0.00008 2.02613 A46 2.09529 0.00007 0.00000 0.00013 0.00013 2.09542 A47 2.07730 -0.00003 0.00000 -0.00006 -0.00006 2.07723 A48 2.11058 -0.00004 0.00000 -0.00007 -0.00007 2.11051 A49 2.11896 0.00007 0.00000 0.00040 0.00040 2.11936 A50 2.08588 -0.00001 0.00000 0.00008 0.00008 2.08597 A51 2.07834 -0.00007 0.00000 -0.00048 -0.00048 2.07786 A52 2.06405 0.00052 0.00000 0.00095 0.00095 2.06500 A53 1.84740 0.00016 0.00000 -0.00006 -0.00006 1.84734 A54 1.94179 0.00000 0.00000 -0.00108 -0.00108 1.94071 A55 1.94112 0.00007 0.00000 -0.00015 -0.00015 1.94097 A56 1.90963 -0.00006 0.00000 0.00084 0.00084 1.91047 A57 1.91032 -0.00011 0.00000 -0.00000 -0.00000 1.91031 A58 1.91234 -0.00007 0.00000 0.00046 0.00046 1.91280 A59 1.88196 0.00004 0.00000 0.00067 0.00067 1.88264 A60 1.80621 0.00050 0.00000 0.00843 0.00843 1.81464 A61 3.13938 -0.00078 0.00000 -0.00602 -0.00603 3.13335 A62 3.13063 0.00061 0.00000 0.01667 0.01666 3.14730 D1 -3.12020 -0.00005 0.00000 0.02552 0.02552 -3.09468 D2 0.87342 0.00009 0.00000 0.03278 0.03278 0.90621 D3 -1.06945 -0.00011 0.00000 0.03247 0.03247 -1.03698 D4 -1.03734 0.00014 0.00000 0.02749 0.02749 -1.00985 D5 2.95629 0.00028 0.00000 0.03475 0.03476 2.99104 D6 1.01341 0.00008 0.00000 0.03444 0.03444 1.04785 D7 1.01766 0.00006 0.00000 0.02607 0.02608 1.04374 D8 -1.27189 0.00020 0.00000 0.03334 0.03334 -1.23855 D9 3.06842 -0.00001 0.00000 0.03303 0.03302 3.10144 D10 -1.19450 0.00020 0.00000 0.02177 0.02177 -1.17273 D11 1.94625 0.00026 0.00000 0.02530 0.02530 1.97155 D12 2.98589 -0.00005 0.00000 0.01853 0.01853 3.00443 D13 -0.15654 0.00001 0.00000 0.02206 0.02206 -0.13448 D14 0.93299 0.00002 0.00000 0.02033 0.02033 0.95332 D15 -2.20945 0.00008 0.00000 0.02386 0.02386 -2.18559 D16 3.07966 0.00028 0.00000 0.03051 0.03051 3.11017 D17 0.91616 -0.00007 0.00000 0.02806 0.02806 0.94422 D18 -1.13188 0.00015 0.00000 0.03026 0.03026 -1.10162 D19 0.51037 0.00026 0.00000 0.00693 0.00692 0.51729 D20 -2.71546 0.00026 0.00000 0.00703 0.00702 -2.70844 D21 2.79707 0.00001 0.00000 0.00003 0.00003 2.79710 D22 -0.42877 0.00001 0.00000 0.00013 0.00013 -0.42863 D23 -1.54892 -0.00018 0.00000 -0.00267 -0.00267 -1.55158 D24 1.50843 -0.00019 0.00000 -0.00257 -0.00257 1.50587 D25 1.10028 -0.00022 0.00000 -0.23850 -0.23855 0.86173 D26 -2.98156 -0.00026 0.00000 -0.23201 -0.23199 3.06963 D27 -0.94027 -0.00046 0.00000 -0.23856 -0.23853 -1.17880 D28 3.05370 0.00001 0.00000 0.00192 0.00192 3.05562 D29 -0.09394 0.00001 0.00000 0.00243 0.00243 -0.09151 D30 -0.00622 0.00002 0.00000 0.00190 0.00190 -0.00432 D31 3.12933 0.00002 0.00000 0.00241 0.00241 3.13173 D32 -3.05848 -0.00001 0.00000 -0.00116 -0.00116 -3.05964 D33 0.08700 -0.00002 0.00000 -0.00159 -0.00159 0.08540 D34 0.00444 -0.00001 0.00000 -0.00100 -0.00100 0.00344 D35 -3.13327 -0.00002 0.00000 -0.00143 -0.00143 -3.13470 D36 0.00210 -0.00001 0.00000 0.00044 0.00044 0.00254 D37 3.13917 -0.00001 0.00000 -0.00062 -0.00063 3.13855 D38 -3.13351 -0.00001 0.00000 -0.00007 -0.00007 -3.13358 D39 0.00356 -0.00001 0.00000 -0.00113 -0.00114 0.00242 D40 0.00406 -0.00001 0.00000 -0.00374 -0.00374 0.00032 D41 3.13549 0.00003 0.00000 0.00097 0.00096 3.13645 D42 -3.13306 -0.00002 0.00000 -0.00269 -0.00269 -3.13576 D43 -0.00163 0.00002 0.00000 0.00202 0.00201 0.00037 D44 -0.00579 0.00003 0.00000 0.00460 0.00460 -0.00119 D45 3.13129 0.00001 0.00000 0.00272 0.00273 3.13402 D46 -3.13727 0.00001 0.00000 -0.00002 -0.00004 -3.13731 D47 -0.00019 -0.00001 0.00000 -0.00190 -0.00191 -0.00210 D48 0.01586 -0.00125 0.00000 -0.01455 -0.01454 0.00132 D49 3.13483 0.00119 0.00000 0.01218 0.01218 -3.13618 D50 -3.13586 -0.00121 0.00000 -0.00986 -0.00987 3.13746 D51 -0.01689 0.00123 0.00000 0.01686 0.01686 -0.00004 D52 0.00142 -0.00002 0.00000 -0.00221 -0.00221 -0.00079 D53 3.13912 -0.00001 0.00000 -0.00177 -0.00177 3.13735 D54 -3.13559 -0.00000 0.00000 -0.00031 -0.00032 -3.13591 D55 0.00210 0.00001 0.00000 0.00012 0.00012 0.00222 D56 3.13773 0.00000 0.00000 0.00120 0.00120 3.13893 D57 -0.01366 0.00005 0.00000 0.00196 0.00197 -0.01170 D58 -0.00305 -0.00006 0.00000 -0.00222 -0.00222 -0.00527 D59 3.12875 -0.00001 0.00000 -0.00146 -0.00146 3.12729 D60 -3.13343 -0.00002 0.00000 -0.00120 -0.00120 -3.13463 D61 0.00588 -0.00001 0.00000 -0.00068 -0.00068 0.00521 D62 0.00734 0.00004 0.00000 0.00221 0.00221 0.00955 D63 -3.13653 0.00005 0.00000 0.00273 0.00273 -3.13380 D64 -0.00228 0.00004 0.00000 0.00051 0.00051 -0.00177 D65 3.13979 0.00005 0.00000 -0.00027 -0.00027 3.13952 D66 -3.13416 -0.00001 0.00000 -0.00025 -0.00025 -3.13441 D67 0.00791 0.00000 0.00000 -0.00104 -0.00104 0.00687 D68 0.00346 -0.00001 0.00000 0.00126 0.00126 0.00472 D69 3.14088 0.00007 0.00000 0.00114 0.00114 -3.14117 D70 -3.13862 -0.00001 0.00000 0.00206 0.00206 -3.13656 D71 -0.00120 0.00006 0.00000 0.00194 0.00194 0.00074 D72 0.00074 -0.00001 0.00000 -0.00127 -0.00127 -0.00053 D73 3.13526 -0.00000 0.00000 -0.00083 -0.00083 3.13443 D74 -3.13703 -0.00008 0.00000 -0.00116 -0.00116 -3.13819 D75 -0.00251 -0.00007 0.00000 -0.00072 -0.00071 -0.00322 D76 -0.02671 0.00001 0.00000 0.02630 0.02630 -0.00041 D77 3.11084 0.00008 0.00000 0.02618 0.02618 3.13703 D78 -0.00628 -0.00000 0.00000 -0.00050 -0.00050 -0.00678 D79 3.13758 -0.00002 0.00000 -0.00102 -0.00102 3.13656 D80 -3.14067 -0.00001 0.00000 -0.00095 -0.00095 3.14156 D81 0.00319 -0.00003 0.00000 -0.00147 -0.00147 0.00172 D82 -3.09968 -0.00023 0.00000 -0.04137 -0.04137 -3.14105 D83 -1.02689 -0.00019 0.00000 -0.04098 -0.04098 -1.06787 D84 1.11025 -0.00022 0.00000 -0.04125 -0.04125 1.06901 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.210790 0.001800 NO RMS Displacement 0.042870 0.001200 NO Predicted change in Energy=-2.732880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015491 0.064763 0.062751 2 6 0 0.051023 0.025825 1.576567 3 6 0 1.345266 -0.009085 2.240604 4 6 0 2.517907 0.573634 1.697401 5 6 0 3.702941 0.608855 2.397653 6 6 0 3.768500 0.054980 3.682586 7 6 0 2.631844 -0.533681 4.254000 8 6 0 1.454762 -0.560571 3.542942 9 1 0 0.580340 -1.020755 3.988721 10 1 0 2.693214 -0.964841 5.242976 11 7 0 4.997673 0.084735 4.407946 12 8 0 5.995263 0.607533 3.881514 13 8 0 5.039685 -0.416564 5.544793 14 1 0 4.587158 1.055109 1.965356 15 1 0 2.493274 1.000971 0.703723 16 1 0 -0.616514 -0.747804 1.964922 17 6 0 -1.395756 0.164063 -0.485356 18 6 0 -2.304434 -0.883469 -0.344036 19 6 0 -3.602819 -0.798588 -0.841796 20 6 0 -4.015269 0.362218 -1.499031 21 6 0 -3.116096 1.420103 -1.652463 22 6 0 -1.825854 1.313370 -1.153711 23 1 0 -1.139630 2.142938 -1.286116 24 1 0 -3.440913 2.315125 -2.169377 25 8 0 -5.261848 0.552408 -2.024226 26 6 0 -6.217273 -0.501023 -1.899257 27 1 0 -7.122969 -0.138974 -2.379959 28 1 0 -5.874324 -1.407494 -2.404409 29 1 0 -6.426068 -0.722980 -0.849704 30 1 0 -4.275304 -1.634885 -0.712450 31 1 0 -1.998794 -1.794282 0.157438 32 1 0 0.568231 0.940852 -0.293990 33 8 0 0.681451 -1.124113 -0.450151 34 1 0 0.626952 -1.101628 -1.414640 35 1 0 -0.507950 1.125156 1.982951 36 8 0 -1.089748 2.274466 2.421234 37 1 0 -1.916260 2.321075 1.925217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514734 0.000000 3 C 2.552802 1.455070 0.000000 4 C 3.032015 2.529865 1.417645 0.000000 5 C 4.398305 3.788220 2.442364 1.376916 0.000000 6 C 5.214247 4.272680 2.820545 2.402903 1.400759 7 C 4.976947 3.760629 2.446272 2.788427 2.428716 8 C 3.817626 2.486156 1.418524 2.413031 2.780926 9 H 4.112255 2.682162 2.159746 3.397998 3.864940 10 H 5.921572 4.626570 3.427050 3.868946 3.404692 11 N 6.610844 5.699959 4.248088 3.706119 2.447920 12 O 7.115842 6.401965 4.969434 4.106519 2.730675 13 O 7.451643 6.389779 4.973172 4.705559 3.569714 14 H 5.049834 4.667666 3.423176 2.141359 1.080678 15 H 2.725204 2.770805 2.167980 1.081952 2.118124 16 H 2.162857 1.093126 2.114305 3.412090 4.548128 17 C 1.517202 2.522658 3.869630 4.499882 5.874205 18 C 2.539030 3.172334 4.556887 5.435585 6.769966 19 C 3.828283 4.458553 5.882861 6.767112 8.114743 20 C 4.332975 5.109519 6.546607 7.276281 8.649609 21 C 3.819129 4.733000 6.091166 6.609092 7.972505 22 C 2.535617 3.554554 4.829727 5.248267 6.608790 23 H 2.733598 3.754301 4.821168 4.974100 6.274875 24 H 4.689697 5.609511 6.910673 7.313843 8.648917 25 O 5.695927 6.439689 7.884035 8.624126 9.996181 26 C 6.558730 7.186825 8.635534 9.507587 10.867654 27 H 7.547579 8.194352 9.647667 10.491862 11.856861 28 H 6.553193 7.280955 8.697941 9.548783 10.901810 29 H 6.553381 6.957026 8.393646 9.389550 10.719885 30 H 4.679815 5.168623 6.553973 7.538744 8.852091 31 H 2.742692 3.086821 4.325419 5.327204 6.580533 32 H 1.095590 2.145639 2.816084 2.811001 4.145066 33 O 1.456021 2.413997 2.987323 3.296498 4.499174 34 H 1.979151 3.248102 3.882066 4.008369 5.188549 35 H 2.255126 1.298510 2.187990 3.088936 4.262645 36 O 3.415667 2.659174 3.343132 4.053632 5.073921 37 H 3.505907 3.043013 4.020779 4.771507 5.893242 6 7 8 9 10 6 C 0.000000 7 C 1.401792 0.000000 8 C 2.398287 1.375444 0.000000 9 H 3.378652 2.125155 1.084022 0.000000 10 H 2.151997 1.080620 2.141802 2.457748 0.000000 11 N 1.427551 2.450161 3.703629 4.572821 2.666348 12 O 2.302903 3.571233 4.700558 5.655458 3.902495 13 O 2.303494 2.734513 4.108505 4.761530 2.428502 14 H 2.149264 3.403733 3.861490 4.945484 4.290689 15 H 3.375607 3.870249 3.402659 4.305567 4.950678 16 H 4.777360 3.979642 2.610630 2.367007 4.663373 17 C 6.637256 6.258586 4.987758 5.032505 7.127965 18 C 7.346760 6.755081 5.417048 5.207067 7.496520 19 C 8.691084 8.056570 6.697888 6.393908 8.757404 20 C 9.355778 8.836521 7.496283 7.290243 9.603098 21 C 8.816120 8.470088 7.197781 7.172474 9.326475 22 C 7.501340 7.247482 6.027657 6.138608 8.156582 23 H 7.289534 7.216729 6.112253 6.386795 8.184011 24 H 9.556639 9.287294 8.054058 8.075936 10.165071 25 O 10.694031 10.144263 8.794597 8.530037 10.881052 26 C 11.453461 10.778242 9.406445 9.008104 11.429060 27 H 12.466601 11.803456 10.432448 10.033872 12.455868 28 H 11.496711 10.837566 9.476485 9.093094 11.492657 29 H 11.183742 10.398528 9.023813 8.519905 10.969985 30 H 9.320663 8.578285 7.217768 6.786416 9.191100 31 H 7.007718 6.309813 4.991065 4.682841 6.968904 32 H 5.180699 5.207394 4.214529 4.710590 6.229383 33 O 5.291468 5.126566 4.106139 4.441226 6.040220 34 H 6.098260 6.039506 5.055258 5.404167 6.972232 35 H 4.724622 4.215175 3.021173 3.132478 5.024271 36 O 5.488141 5.009487 3.971170 4.013065 5.724172 37 H 6.367104 5.853042 4.720668 4.653911 6.561404 11 12 13 14 15 11 N 0.000000 12 O 1.243236 0.000000 13 O 1.243176 2.174490 0.000000 14 H 2.660149 2.419657 3.896533 0.000000 15 H 4.564294 4.745216 5.650626 2.445200 0.000000 16 H 6.179044 7.016114 6.702073 5.507150 3.784127 17 C 8.051499 8.596126 8.838253 6.526501 4.151972 18 C 8.765815 9.432037 9.425093 7.522328 5.259934 19 C 10.114767 10.789347 10.753015 8.853927 6.541360 20 C 10.779726 11.367549 11.498441 9.299668 6.900815 21 C 10.214941 10.691213 11.031347 8.518331 6.098550 22 C 8.888312 9.328535 9.746705 7.135966 4.711955 23 H 8.621197 8.942514 9.560141 6.674695 4.296689 24 H 10.929115 11.338896 11.785206 9.117762 6.722818 25 O 12.118140 12.712330 12.819927 10.638251 8.233154 26 C 12.880176 13.557000 13.495930 11.579832 9.214397 27 H 13.893728 14.555113 14.519260 12.547297 10.162711 28 H 12.916472 13.581614 13.538366 11.601804 9.245424 29 H 12.601474 13.358299 13.131907 11.505534 9.216279 30 H 10.731433 11.472467 11.287445 9.641056 7.400468 31 H 8.399290 9.140153 8.970055 7.400160 5.318885 32 H 6.516218 6.855553 7.478494 4.611884 2.169063 33 O 6.610007 7.070963 7.445414 5.083132 3.021607 34 H 7.376529 7.732350 8.268932 5.635524 3.520162 35 H 6.105322 6.794428 6.770515 5.095620 3.264842 36 O 6.767469 7.423507 7.387030 5.824253 4.172491 37 H 7.679038 8.327995 8.305490 6.625611 4.762217 16 17 18 19 20 16 H 0.000000 17 C 2.728109 0.000000 18 C 2.863348 1.393911 0.000000 19 C 4.098568 2.434106 1.393117 0.000000 20 C 4.978217 2.815786 2.410955 1.396260 0.000000 21 C 4.902367 2.428857 2.770780 2.411777 1.396844 22 C 3.928971 1.397351 2.389710 2.777636 2.411943 23 H 4.381699 2.150061 3.376895 3.862291 3.389040 24 H 5.869513 3.412574 3.854148 3.388789 2.143150 25 O 6.259631 4.179186 3.692029 2.444526 1.366002 26 C 6.808912 5.068381 4.227918 2.835867 2.398789 27 H 7.847459 6.040059 5.283705 3.897755 3.268796 28 H 6.868101 5.119582 4.154980 2.823519 2.721705 29 H 6.455513 5.120902 4.155638 2.824273 2.722359 30 H 4.619738 3.402879 2.141188 1.080907 2.162117 31 H 2.504559 2.147546 1.083731 2.136064 3.385344 32 H 3.059062 2.120676 3.403359 4.552296 4.774454 33 O 2.767471 2.444469 2.997445 4.314432 5.036716 34 H 3.618403 2.560643 3.128388 4.279129 4.868283 35 H 1.876190 2.793642 3.560449 4.610661 5.000756 36 O 3.092942 3.604956 4.369752 5.138731 5.252032 37 H 3.333006 3.276353 3.945794 4.498126 4.468605 21 22 23 24 25 21 C 0.000000 22 C 1.387397 0.000000 23 H 2.136146 1.084720 0.000000 24 H 1.083407 2.154880 2.470972 0.000000 25 O 2.344217 3.625315 4.479650 2.538511 0.000000 26 C 3.656355 4.809618 5.757511 3.963815 1.427646 27 H 4.360619 5.627825 6.496457 4.429952 2.017009 28 H 4.021013 5.035618 6.022746 4.453607 2.088273 29 H 4.024070 5.039952 6.029127 4.459010 2.088427 30 H 3.400050 3.858332 4.943025 4.292019 2.734644 31 H 3.854397 3.377354 4.280620 4.937712 4.573197 32 H 3.955932 2.570901 2.312167 4.634538 6.093802 33 O 4.726516 3.566918 3.832597 5.637197 6.372695 34 H 4.519524 3.452037 3.696558 5.365758 6.146982 35 H 4.483933 3.407483 3.481623 5.221123 6.243801 36 O 4.629366 3.774359 3.710018 5.157843 6.335142 37 H 3.879582 3.240901 3.308708 4.369245 5.469849 26 27 28 29 30 26 C 0.000000 27 H 1.087400 0.000000 28 H 1.092924 1.780128 0.000000 29 H 1.092896 1.780004 1.786083 0.000000 30 H 2.542715 3.623193 2.339080 2.340128 0.000000 31 H 4.868067 5.952780 4.661802 4.665060 2.442255 32 H 7.120320 8.041881 7.174616 7.210921 5.501760 33 O 7.076761 8.099607 6.846723 7.130034 4.989901 34 H 6.887597 7.868914 6.583295 7.085734 4.980918 35 H 7.093121 8.024431 7.379784 6.816426 5.392214 36 O 7.256824 8.079351 7.728896 6.939743 5.937237 37 H 6.410113 7.190007 6.950839 6.107768 5.307731 31 32 33 34 35 31 H 0.000000 32 H 3.778143 0.000000 33 O 2.828781 2.073955 0.000000 34 H 3.137792 2.330457 0.966290 0.000000 35 H 3.752097 2.525192 3.520493 4.217843 0.000000 36 O 4.744033 3.449618 4.788772 5.390640 1.360697 37 H 4.479734 3.605911 4.925423 5.416407 1.848484 36 37 36 O 0.000000 37 H 0.965053 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.674383 0.859958 -0.295009 2 6 0 0.176964 -0.370177 -0.057535 3 6 0 1.624688 -0.234158 -0.110676 4 6 0 2.310200 0.959066 0.229923 5 6 0 3.685239 1.022408 0.263912 6 6 0 4.441980 -0.114583 -0.047087 7 6 0 3.802050 -1.313080 -0.392219 8 6 0 2.427760 -1.361555 -0.420936 9 1 0 1.938887 -2.290199 -0.692461 10 1 0 4.393700 -2.183433 -0.637525 11 7 0 5.867764 -0.049536 -0.018631 12 8 0 6.415826 1.024081 0.285688 13 8 0 6.523954 -1.066402 -0.303034 14 1 0 4.189770 1.942222 0.523248 15 1 0 1.746893 1.851975 0.466607 16 1 0 -0.166631 -1.209024 -0.668438 17 6 0 -2.158051 0.580560 -0.144781 18 6 0 -2.835917 -0.242685 -1.042419 19 6 0 -4.197343 -0.506465 -0.909329 20 6 0 -4.910094 0.061881 0.148268 21 6 0 -4.246870 0.892220 1.054823 22 6 0 -2.891562 1.146176 0.901465 23 1 0 -2.393899 1.797179 1.612198 24 1 0 -4.807654 1.335148 1.869137 25 8 0 -6.243768 -0.129310 0.373483 26 6 0 -6.969725 -0.965259 -0.527820 27 1 0 -7.994351 -0.974933 -0.163833 28 1 0 -6.948034 -0.563358 -1.543935 29 1 0 -6.573925 -1.983966 -0.528057 30 1 0 -4.685069 -1.149103 -1.628704 31 1 0 -2.299486 -0.686534 -1.872908 32 1 0 -0.410935 1.633863 0.434363 33 8 0 -0.383180 1.379303 -1.623723 34 1 0 -0.952340 2.145624 -1.773807 35 1 0 -0.081394 -0.764571 1.152354 36 8 0 -0.342042 -1.186522 2.419443 37 1 0 -1.305806 -1.209196 2.463847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0621848 0.0966825 0.0961015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.3067791545 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.24D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.99D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000344 0.000135 -0.000025 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1709 53. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2064 1817. Error on total polarization charges = 0.02430 SCF Done: E(RB3LYP) = -1012.42305318 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076838 0.000007742 0.000022283 2 6 -0.000028560 0.000031729 -0.000048462 3 6 0.000040544 0.000053058 -0.000004819 4 6 -0.000005155 -0.000012633 -0.000014738 5 6 -0.000082894 0.000016454 -0.000098260 6 6 0.000099510 0.000237645 0.000246295 7 6 0.000019163 -0.000024264 0.000004516 8 6 -0.000008199 -0.000006219 0.000006552 9 1 -0.000002290 0.000003284 0.000000235 10 1 0.000014917 0.000012100 0.000008128 11 7 0.000180700 -0.000698755 -0.000453409 12 8 -0.000060242 0.000155608 0.000329194 13 8 -0.000102574 0.000321260 -0.000037283 14 1 -0.000040771 -0.000009144 -0.000000494 15 1 -0.000003398 0.000003942 -0.000000784 16 1 0.000057013 -0.000021654 0.000058811 17 6 0.000009222 0.000010068 -0.000010300 18 6 0.000002713 0.000008451 0.000021113 19 6 -0.000013748 -0.000016381 -0.000007902 20 6 0.000035225 -0.000044877 0.000068171 21 6 0.000035559 0.000010984 -0.000006890 22 6 -0.000007871 -0.000042478 0.000027789 23 1 0.000001551 -0.000002454 0.000000655 24 1 0.000000388 0.000002360 -0.000002901 25 8 -0.000211757 -0.000086846 -0.000064014 26 6 0.000105753 0.000107982 0.000017361 27 1 0.000021574 0.000010483 -0.000002031 28 1 0.000011106 -0.000001533 -0.000000961 29 1 0.000003722 0.000006196 -0.000000772 30 1 0.000011588 0.000002914 -0.000006641 31 1 0.000006301 -0.000006099 0.000004230 32 1 0.000012636 0.000006837 -0.000001736 33 8 -0.000019372 -0.000011323 0.000028703 34 1 0.000014147 0.000015336 -0.000001667 35 1 -0.000006671 -0.000070851 -0.000085946 36 8 -0.000091336 -0.000183398 0.000175350 37 1 0.000078344 0.000214476 -0.000169377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698755 RMS 0.000112693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338680 RMS 0.000070503 Search for a saddle point. Step number 30 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 21 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08000 -0.00008 0.00191 0.00278 0.00366 Eigenvalues --- 0.00391 0.00541 0.00806 0.01059 0.01250 Eigenvalues --- 0.01410 0.01620 0.01698 0.01734 0.01787 Eigenvalues --- 0.01881 0.01986 0.02010 0.02083 0.02147 Eigenvalues --- 0.02188 0.02339 0.02472 0.02536 0.02609 Eigenvalues --- 0.02681 0.02715 0.02755 0.02905 0.04567 Eigenvalues --- 0.04732 0.05553 0.05804 0.06163 0.07305 Eigenvalues --- 0.07399 0.08179 0.08417 0.08496 0.09210 Eigenvalues --- 0.10710 0.10723 0.11036 0.11097 0.11514 Eigenvalues --- 0.11811 0.11898 0.12517 0.12600 0.13844 Eigenvalues --- 0.14354 0.15237 0.15735 0.16375 0.16734 Eigenvalues --- 0.17153 0.17421 0.17498 0.17936 0.18280 Eigenvalues --- 0.19118 0.19340 0.19592 0.19755 0.20296 Eigenvalues --- 0.21015 0.21243 0.24533 0.24868 0.25264 Eigenvalues --- 0.27962 0.28620 0.29612 0.30640 0.31351 Eigenvalues --- 0.31657 0.32873 0.33151 0.33469 0.33592 Eigenvalues --- 0.33877 0.34684 0.35068 0.35259 0.35570 Eigenvalues --- 0.35804 0.36010 0.36040 0.36383 0.36537 Eigenvalues --- 0.37323 0.39435 0.41057 0.41165 0.42159 Eigenvalues --- 0.42672 0.43546 0.43640 0.44645 0.46048 Eigenvalues --- 0.49076 0.50657 0.51184 0.52580 0.55051 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69940 -0.66049 0.12246 -0.09124 0.08569 D19 D7 A11 D20 D1 1 0.05852 -0.05677 0.05358 0.05337 -0.05277 RFO step: Lambda0=8.402105245D-08 Lambda=-3.41961740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09075743 RMS(Int)= 0.05480834 Iteration 2 RMS(Cart)= 0.02565093 RMS(Int)= 0.02927801 Iteration 3 RMS(Cart)= 0.02537462 RMS(Int)= 0.00447238 Iteration 4 RMS(Cart)= 0.00448798 RMS(Int)= 0.00010507 Iteration 5 RMS(Cart)= 0.00008312 RMS(Int)= 0.00005909 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 -0.00007 0.00000 0.00005 0.00005 2.86248 R2 2.86710 -0.00003 0.00000 -0.00013 -0.00013 2.86696 R3 2.07036 0.00001 0.00000 0.00081 0.00081 2.07117 R4 2.75148 -0.00002 0.00000 -0.00507 -0.00507 2.74641 R5 2.74968 0.00004 0.00000 -0.00188 -0.00188 2.74781 R6 2.06571 0.00000 0.00000 0.00025 0.00025 2.06596 R7 2.45383 -0.00005 0.00000 0.00669 0.00669 2.46051 R8 2.67896 -0.00001 0.00000 0.00051 0.00051 2.67947 R9 2.68062 0.00000 0.00000 0.00048 0.00048 2.68110 R10 2.60199 0.00001 0.00000 -0.00062 -0.00062 2.60138 R11 2.04459 0.00000 0.00000 0.00002 0.00002 2.04462 R12 2.64705 0.00011 0.00000 0.00233 0.00233 2.64938 R13 2.04218 -0.00004 0.00000 -0.00044 -0.00044 2.04175 R14 2.64900 0.00001 0.00000 0.00155 0.00155 2.65055 R15 2.69768 -0.00007 0.00000 -0.00447 -0.00447 2.69321 R16 2.59921 0.00002 0.00000 -0.00030 -0.00030 2.59891 R17 2.04208 0.00000 0.00000 -0.00017 -0.00017 2.04191 R18 2.04850 0.00000 0.00000 0.00008 0.00008 2.04858 R19 2.34937 -0.00012 0.00000 -0.00133 -0.00133 2.34805 R20 2.34926 -0.00017 0.00000 0.00037 0.00037 2.34963 R21 2.63411 0.00000 0.00000 -0.00156 -0.00155 2.63256 R22 2.64061 -0.00005 0.00000 -0.00014 -0.00014 2.64047 R23 2.63261 0.00002 0.00000 0.00137 0.00137 2.63398 R24 2.04795 0.00001 0.00000 0.00005 0.00005 2.04800 R25 2.63855 0.00001 0.00000 -0.00064 -0.00064 2.63790 R26 2.04262 -0.00001 0.00000 -0.00062 -0.00062 2.04200 R27 2.63965 0.00002 0.00000 0.00135 0.00135 2.64100 R28 2.58137 0.00009 0.00000 0.00202 0.00202 2.58339 R29 2.62180 -0.00002 0.00000 -0.00085 -0.00084 2.62096 R30 2.04734 0.00000 0.00000 0.00009 0.00009 2.04743 R31 2.04982 0.00000 0.00000 0.00015 0.00015 2.04997 R32 2.69786 -0.00019 0.00000 -0.00520 -0.00520 2.69266 R33 2.05489 -0.00001 0.00000 -0.00034 -0.00034 2.05455 R34 2.06533 0.00001 0.00000 0.00052 0.00052 2.06585 R35 2.06527 -0.00000 0.00000 0.00024 0.00024 2.06551 R36 1.82602 0.00000 0.00000 0.00012 0.00012 1.82614 R37 2.57134 0.00003 0.00000 -0.01424 -0.01424 2.55711 R38 1.82369 0.00003 0.00000 0.00031 0.00031 1.82399 A1 1.96551 0.00000 0.00000 -0.00852 -0.00852 1.95699 A2 1.91149 -0.00001 0.00000 -0.00067 -0.00068 1.91081 A3 1.89687 -0.00001 0.00000 0.00138 0.00140 1.89827 A4 1.87477 0.00001 0.00000 0.00076 0.00073 1.87550 A5 1.93010 0.00000 0.00000 0.00592 0.00592 1.93602 A6 1.88334 0.00000 0.00000 0.00144 0.00144 1.88477 A7 2.06868 -0.00000 0.00000 0.00104 0.00109 2.06977 A8 1.93791 0.00000 0.00000 0.00041 0.00039 1.93830 A9 1.85554 -0.00005 0.00000 -0.02223 -0.02222 1.83331 A10 1.94342 -0.00000 0.00000 0.00234 0.00229 1.94571 A11 1.83421 0.00002 0.00000 0.01311 0.01307 1.84729 A12 1.79784 0.00003 0.00000 0.00519 0.00512 1.80296 A13 2.15439 -0.00003 0.00000 -0.00051 -0.00051 2.15387 A14 2.09090 0.00004 0.00000 0.00156 0.00156 2.09246 A15 2.03504 -0.00000 0.00000 -0.00063 -0.00064 2.03440 A16 2.12651 0.00001 0.00000 0.00057 0.00057 2.12708 A17 2.08912 -0.00001 0.00000 -0.00012 -0.00012 2.08900 A18 2.06754 -0.00000 0.00000 -0.00045 -0.00045 2.06709 A19 2.09056 0.00001 0.00000 0.00127 0.00127 2.09184 A20 2.10750 -0.00003 0.00000 -0.00189 -0.00189 2.10561 A21 2.08511 0.00001 0.00000 0.00063 0.00063 2.08573 A22 2.09673 -0.00006 0.00000 -0.00308 -0.00310 2.09363 A23 2.09227 0.00027 0.00000 0.00771 0.00768 2.09995 A24 2.09417 -0.00021 0.00000 -0.00468 -0.00470 2.08947 A25 2.08449 0.00004 0.00000 0.00206 0.00207 2.08656 A26 2.08813 -0.00004 0.00000 -0.00227 -0.00227 2.08585 A27 2.11055 -0.00000 0.00000 0.00022 0.00022 2.11077 A28 2.13303 -0.00000 0.00000 -0.00019 -0.00019 2.13284 A29 2.07182 -0.00000 0.00000 0.00000 0.00000 2.07182 A30 2.07833 0.00000 0.00000 0.00018 0.00018 2.07851 A31 2.07661 0.00034 0.00000 0.00864 0.00820 2.08481 A32 2.07756 -0.00020 0.00000 -0.00490 -0.00534 2.07221 A33 2.12901 -0.00014 0.00000 -0.00354 -0.00399 2.12503 A34 2.11830 0.00000 0.00000 -0.00143 -0.00149 2.11681 A35 2.10938 -0.00001 0.00000 0.00030 0.00024 2.10963 A36 2.05550 0.00001 0.00000 0.00117 0.00114 2.05664 A37 2.12416 -0.00000 0.00000 -0.00025 -0.00023 2.12392 A38 2.08824 -0.00000 0.00000 -0.00236 -0.00237 2.08587 A39 2.07075 0.00001 0.00000 0.00259 0.00258 2.07334 A40 2.08765 -0.00001 0.00000 -0.00042 -0.00042 2.08723 A41 2.08282 0.00000 0.00000 -0.00096 -0.00096 2.08186 A42 2.11271 0.00001 0.00000 0.00138 0.00138 2.11409 A43 2.08424 -0.00001 0.00000 -0.00004 -0.00004 2.08420 A44 2.17281 0.00002 0.00000 0.00269 0.00269 2.17549 A45 2.02613 -0.00001 0.00000 -0.00268 -0.00268 2.02345 A46 2.09542 0.00000 0.00000 0.00029 0.00029 2.09572 A47 2.07723 0.00000 0.00000 -0.00024 -0.00025 2.07699 A48 2.11051 -0.00000 0.00000 -0.00007 -0.00007 2.11044 A49 2.11936 0.00001 0.00000 -0.00075 -0.00073 2.11862 A50 2.08597 -0.00001 0.00000 0.00069 0.00068 2.08664 A51 2.07786 -0.00000 0.00000 0.00007 0.00005 2.07791 A52 2.06500 -0.00006 0.00000 -0.00100 -0.00100 2.06400 A53 1.84734 -0.00003 0.00000 -0.00105 -0.00105 1.84629 A54 1.94071 -0.00001 0.00000 0.00086 0.00086 1.94158 A55 1.94097 -0.00000 0.00000 0.00042 0.00042 1.94139 A56 1.91047 0.00001 0.00000 -0.00067 -0.00067 1.90980 A57 1.91031 0.00002 0.00000 0.00068 0.00068 1.91099 A58 1.91280 0.00001 0.00000 -0.00027 -0.00027 1.91253 A59 1.88264 -0.00002 0.00000 0.00035 0.00035 1.88299 A60 1.81464 0.00016 0.00000 0.00348 0.00348 1.81812 A61 3.13335 -0.00015 0.00000 0.00949 0.00949 3.14285 A62 3.14730 -0.00007 0.00000 -0.00195 -0.00193 3.14536 D1 -3.09468 -0.00001 0.00000 0.00252 0.00250 -3.09218 D2 0.90621 -0.00001 0.00000 -0.00244 -0.00243 0.90378 D3 -1.03698 -0.00002 0.00000 0.00303 0.00303 -1.03395 D4 -1.00985 0.00000 0.00000 -0.00245 -0.00246 -1.01231 D5 2.99104 0.00001 0.00000 -0.00741 -0.00740 2.98365 D6 1.04785 -0.00001 0.00000 -0.00194 -0.00193 1.04592 D7 1.04374 -0.00001 0.00000 -0.00030 -0.00031 1.04343 D8 -1.23855 -0.00000 0.00000 -0.00525 -0.00524 -1.24380 D9 3.10144 -0.00002 0.00000 0.00022 0.00022 3.10166 D10 -1.17273 -0.00000 0.00000 -0.11450 -0.11450 -1.28723 D11 1.97155 0.00000 0.00000 -0.13364 -0.13363 1.83792 D12 3.00443 -0.00000 0.00000 -0.10897 -0.10897 2.89545 D13 -0.13448 -0.00000 0.00000 -0.12811 -0.12810 -0.26259 D14 0.95332 -0.00001 0.00000 -0.11440 -0.11441 0.83890 D15 -2.18559 -0.00001 0.00000 -0.13354 -0.13355 -2.31914 D16 3.11017 0.00002 0.00000 0.01264 0.01264 3.12281 D17 0.94422 0.00002 0.00000 0.01847 0.01848 0.96270 D18 -1.10162 0.00000 0.00000 0.01342 0.01341 -1.08820 D19 0.51729 -0.00002 0.00000 -0.00411 -0.00412 0.51317 D20 -2.70844 -0.00000 0.00000 0.00205 0.00204 -2.70640 D21 2.79710 -0.00002 0.00000 -0.00002 -0.00003 2.79707 D22 -0.42863 -0.00001 0.00000 0.00614 0.00614 -0.42250 D23 -1.55158 0.00003 0.00000 0.01385 0.01386 -1.53772 D24 1.50587 0.00004 0.00000 0.02001 0.02003 1.52590 D25 0.86173 -0.00013 0.00000 -0.62727 -0.62720 0.23453 D26 3.06963 -0.00017 0.00000 -0.63059 -0.63069 2.43894 D27 -1.17880 -0.00017 0.00000 -0.61910 -0.61906 -1.79786 D28 3.05562 0.00002 0.00000 0.00789 0.00789 3.06351 D29 -0.09151 0.00001 0.00000 0.00760 0.00760 -0.08391 D30 -0.00432 0.00000 0.00000 0.00181 0.00181 -0.00251 D31 3.13173 0.00000 0.00000 0.00153 0.00152 3.13326 D32 -3.05964 -0.00002 0.00000 -0.00758 -0.00758 -3.06721 D33 0.08540 -0.00001 0.00000 -0.00541 -0.00541 0.07999 D34 0.00344 -0.00001 0.00000 -0.00183 -0.00183 0.00161 D35 -3.13470 0.00000 0.00000 0.00034 0.00034 -3.13436 D36 0.00254 0.00000 0.00000 -0.00380 -0.00381 -0.00127 D37 3.13855 -0.00000 0.00000 -0.00121 -0.00123 3.13732 D38 -3.13358 0.00000 0.00000 -0.00352 -0.00352 -3.13711 D39 0.00242 -0.00000 0.00000 -0.00093 -0.00094 0.00149 D40 0.00032 -0.00000 0.00000 0.00572 0.00572 0.00604 D41 3.13645 -0.00002 0.00000 -0.00628 -0.00632 3.13014 D42 -3.13576 0.00000 0.00000 0.00317 0.00317 -3.13259 D43 0.00037 -0.00001 0.00000 -0.00883 -0.00887 -0.00849 D44 -0.00119 0.00000 0.00000 -0.00572 -0.00571 -0.00690 D45 3.13402 0.00000 0.00000 -0.00323 -0.00321 3.13081 D46 -3.13731 0.00001 0.00000 0.00626 0.00622 -3.13110 D47 -0.00210 0.00001 0.00000 0.00875 0.00872 0.00661 D48 0.00132 0.00030 0.00000 0.02314 0.02314 0.02446 D49 -3.13618 -0.00029 0.00000 -0.03131 -0.03129 3.11571 D50 3.13746 0.00029 0.00000 0.01116 0.01114 -3.13459 D51 -0.00004 -0.00031 0.00000 -0.04330 -0.04330 -0.04333 D52 -0.00079 0.00000 0.00000 0.00382 0.00382 0.00303 D53 3.13735 -0.00000 0.00000 0.00164 0.00164 3.13899 D54 -3.13591 0.00000 0.00000 0.00131 0.00129 -3.13462 D55 0.00222 -0.00000 0.00000 -0.00087 -0.00088 0.00134 D56 3.13893 0.00001 0.00000 -0.01519 -0.01518 3.12375 D57 -0.01170 -0.00000 0.00000 -0.01770 -0.01769 -0.02939 D58 -0.00527 0.00001 0.00000 0.00338 0.00339 -0.00188 D59 3.12729 -0.00000 0.00000 0.00087 0.00088 3.12817 D60 -3.13463 -0.00001 0.00000 0.01715 0.01716 -3.11747 D61 0.00521 -0.00000 0.00000 0.02214 0.02215 0.02736 D62 0.00955 -0.00001 0.00000 -0.00132 -0.00132 0.00823 D63 -3.13380 -0.00000 0.00000 0.00367 0.00367 -3.13013 D64 -0.00177 -0.00001 0.00000 -0.00318 -0.00318 -0.00495 D65 3.13952 -0.00001 0.00000 -0.00392 -0.00392 3.13559 D66 -3.13441 0.00000 0.00000 -0.00067 -0.00066 -3.13508 D67 0.00687 -0.00000 0.00000 -0.00141 -0.00141 0.00546 D68 0.00472 0.00000 0.00000 0.00083 0.00083 0.00555 D69 -3.14117 -0.00001 0.00000 -0.00555 -0.00556 3.13646 D70 -3.13656 0.00001 0.00000 0.00159 0.00159 -3.13497 D71 0.00074 -0.00000 0.00000 -0.00480 -0.00480 -0.00406 D72 -0.00053 -0.00000 0.00000 0.00117 0.00117 0.00064 D73 3.13443 -0.00000 0.00000 -0.00243 -0.00243 3.13200 D74 -3.13819 0.00001 0.00000 0.00702 0.00701 -3.13118 D75 -0.00322 0.00001 0.00000 0.00341 0.00341 0.00018 D76 -0.00041 0.00002 0.00000 0.02329 0.02329 0.02288 D77 3.13703 0.00001 0.00000 0.01710 0.01710 -3.12906 D78 -0.00678 0.00000 0.00000 -0.00092 -0.00092 -0.00770 D79 3.13656 -0.00000 0.00000 -0.00589 -0.00588 3.13068 D80 3.14156 0.00000 0.00000 0.00276 0.00276 -3.13887 D81 0.00172 -0.00000 0.00000 -0.00221 -0.00221 -0.00049 D82 -3.14105 0.00001 0.00000 -0.00025 -0.00025 -3.14130 D83 -1.06787 0.00000 0.00000 -0.00121 -0.00121 -1.06908 D84 1.06901 0.00001 0.00000 -0.00066 -0.00066 1.06835 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.785166 0.001800 NO RMS Displacement 0.123142 0.001200 NO Predicted change in Energy=-3.888317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011400 0.039765 0.064477 2 6 0 0.043012 0.025445 1.578838 3 6 0 1.333777 -0.006906 2.247585 4 6 0 2.512970 0.555274 1.696279 5 6 0 3.698557 0.587116 2.395113 6 6 0 3.759615 0.054427 3.690525 7 6 0 2.615577 -0.515645 4.268030 8 6 0 1.437719 -0.539571 3.558460 9 1 0 0.558701 -0.984185 4.011054 10 1 0 2.673293 -0.933097 5.262993 11 7 0 4.985286 0.069583 4.417617 12 8 0 5.993846 0.582572 3.904258 13 8 0 4.999449 -0.385336 5.574693 14 1 0 4.586342 1.016939 1.954143 15 1 0 2.492835 0.968983 0.696736 16 1 0 -0.634184 -0.733984 1.978692 17 6 0 -1.402193 0.142898 -0.476639 18 6 0 -2.274617 -0.942293 -0.432602 19 6 0 -3.581648 -0.850839 -0.908104 20 6 0 -4.039245 0.356555 -1.438570 21 6 0 -3.176012 1.454409 -1.490651 22 6 0 -1.876794 1.340031 -1.018867 23 1 0 -1.217696 2.199703 -1.076690 24 1 0 -3.535341 2.385679 -1.911945 25 8 0 -5.295636 0.559655 -1.937682 26 6 0 -6.221612 -0.522503 -1.894913 27 1 0 -7.139876 -0.143647 -2.336852 28 1 0 -5.862211 -1.374642 -2.477819 29 1 0 -6.414881 -0.837708 -0.866326 30 1 0 -4.223504 -1.718804 -0.860005 31 1 0 -1.930896 -1.887572 -0.029083 32 1 0 0.568929 0.908223 -0.304568 33 8 0 0.669654 -1.158637 -0.428188 34 1 0 0.627254 -1.145031 -1.393515 35 1 0 -0.515981 1.144855 1.939081 36 8 0 -1.100777 2.305671 2.315340 37 1 0 -1.521957 2.630064 1.509725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514759 0.000000 3 C 2.552806 1.454077 0.000000 4 C 3.030904 2.528874 1.417915 0.000000 5 C 4.396201 3.787451 2.442706 1.376590 0.000000 6 C 5.215128 4.274716 2.823213 2.404577 1.401991 7 C 4.975950 3.760667 2.446227 2.787706 2.428322 8 C 3.818106 2.486634 1.418777 2.413000 2.781040 9 H 4.113816 2.683460 2.160008 3.398129 3.865093 10 H 5.920870 4.627113 3.427072 3.868127 3.403961 11 N 6.609861 5.699709 4.248342 3.708628 2.452353 12 O 7.129391 6.413297 4.980792 4.122186 2.746978 13 O 7.444718 6.379801 4.964878 4.702066 3.570394 14 H 5.045375 4.665379 3.422507 2.139743 1.080447 15 H 2.724099 2.769476 2.168158 1.081964 2.117563 16 H 2.163258 1.093257 2.115140 3.412700 4.548775 17 C 1.517131 2.515432 3.863854 4.496680 5.870429 18 C 2.537203 3.217734 4.591171 5.449388 6.783352 19 C 3.827412 4.482289 5.901864 6.775274 8.122828 20 C 4.332116 5.087162 6.526041 7.266243 8.638511 21 C 3.818276 4.671811 6.037222 6.582513 7.944247 22 C 2.535666 3.487387 4.774067 5.220909 6.580781 23 H 2.734642 3.656311 4.736025 4.930656 6.230842 24 H 4.689235 5.528190 6.836261 7.276794 8.608999 25 O 5.695924 6.415018 7.860442 8.612782 9.983454 26 C 6.557880 7.184199 8.631919 9.505324 10.864867 27 H 7.545911 8.182610 9.635277 10.484850 11.848930 28 H 6.554626 7.299889 8.716787 9.554649 10.908815 29 H 6.552361 6.959041 8.392161 9.392224 10.721415 30 H 4.677782 5.214741 6.593260 7.555534 8.869730 31 H 2.737863 3.184550 4.402069 5.356521 6.609958 32 H 1.096017 2.145485 2.817080 2.811984 4.145595 33 O 1.453337 2.413066 2.987860 3.293731 4.493655 34 H 1.977058 3.247497 3.879705 3.999223 5.175610 35 H 2.239083 1.302047 2.200757 3.095336 4.275671 36 O 3.381959 2.655206 3.358519 4.062794 5.098372 37 H 3.339097 3.039399 3.956420 4.540946 5.675501 6 7 8 9 10 6 C 0.000000 7 C 1.402611 0.000000 8 C 2.400308 1.375286 0.000000 9 H 3.380429 2.125160 1.084064 0.000000 10 H 2.151268 1.080531 2.141714 2.457938 0.000000 11 N 1.425188 2.445483 3.700601 4.568410 2.658070 12 O 2.305733 3.570870 4.705005 5.657466 3.894802 13 O 2.297971 2.721617 4.095719 4.745928 2.410021 14 H 2.150565 3.403940 3.861397 4.945429 4.290791 15 H 3.376969 3.869539 3.402715 4.305861 4.949867 16 H 4.780945 3.981167 2.612708 2.369825 4.665371 17 C 6.634557 6.252043 4.981253 5.025416 7.121146 18 C 7.376014 6.796467 5.465546 5.270249 7.544648 19 C 8.709825 8.081480 6.726152 6.431049 8.787121 20 C 9.339225 8.809806 7.467964 7.255143 9.572477 21 C 8.769690 8.401549 7.124324 7.082625 9.248041 22 C 7.456558 7.181658 5.955738 6.052580 8.082832 23 H 7.218183 7.115696 6.003287 6.259222 8.071295 24 H 9.488878 9.189318 7.950707 7.949785 10.051923 25 O 10.673778 10.112093 8.760932 8.487883 10.843517 26 C 11.452287 10.773942 9.402389 9.003680 11.424691 27 H 12.456622 11.786930 10.415690 10.013516 12.437008 28 H 11.518257 10.868176 9.509100 9.137069 11.531260 29 H 11.183970 10.393003 9.018367 8.511236 10.962325 30 H 9.358518 8.632344 7.277559 6.865593 9.256039 31 H 7.070274 6.404513 5.102464 4.830829 7.079241 32 H 5.183649 5.208150 4.215909 4.712314 6.230292 33 O 5.289914 5.123917 4.106888 4.444054 6.037796 34 H 6.090801 6.033460 5.054254 5.407396 6.967086 35 H 4.747348 4.241217 3.045754 3.159244 5.053488 36 O 5.530157 5.058073 4.010574 4.056163 5.781166 37 H 6.267758 5.884124 4.796204 4.862980 6.662076 11 12 13 14 15 11 N 0.000000 12 O 1.242533 0.000000 13 O 1.243373 2.171640 0.000000 14 H 2.669335 2.443909 3.904538 0.000000 15 H 4.567953 4.763884 5.649050 2.442569 0.000000 16 H 6.178391 7.026514 6.692579 5.506381 3.784410 17 C 8.047298 8.607378 8.824890 6.521902 4.150960 18 C 8.789466 9.460499 9.450388 7.523822 5.258990 19 C 10.129306 10.812196 10.764692 8.854215 6.541147 20 C 10.761944 11.369248 11.464479 9.292329 6.899469 21 C 10.170160 10.674804 10.960927 8.503654 6.095582 22 C 8.846329 9.314391 9.681666 7.121468 4.708994 23 H 8.555805 8.912423 9.464471 6.653701 4.292755 24 H 10.864104 11.308617 11.686357 9.098452 6.719460 25 O 12.096584 12.711458 12.779576 10.630564 8.232131 26 C 12.876070 13.567203 13.480581 11.575707 9.213184 27 H 13.881206 14.559310 14.491866 12.540487 10.160203 28 H 12.934489 13.606163 13.557188 11.598888 9.239976 29 H 12.597898 13.369823 13.114050 11.507462 9.222511 30 H 10.763523 11.506032 11.324590 9.644538 7.399787 31 H 8.452051 9.185549 9.038181 7.405658 5.315648 32 H 6.519705 6.873862 7.474524 4.610119 2.169726 33 O 6.604168 7.081590 7.441754 5.074355 3.019306 34 H 7.364576 7.736363 8.261304 5.617411 3.509786 35 H 6.128889 6.823190 6.780791 5.103948 3.259958 36 O 6.816144 7.471773 7.421432 5.842484 4.161809 37 H 7.573381 8.149435 8.255019 6.333324 4.420259 16 17 18 19 20 16 H 0.000000 17 C 2.717979 0.000000 18 C 2.923825 1.393090 0.000000 19 C 4.127322 2.433865 1.393842 0.000000 20 C 4.945846 2.815138 2.410994 1.395919 0.000000 21 C 4.825587 2.427904 2.770589 2.412068 1.397558 22 C 3.851101 1.397278 2.389764 2.778256 2.412379 23 H 4.275788 2.150476 3.376990 3.862964 3.389585 24 H 5.769408 3.411817 3.853995 3.388936 2.143676 25 O 6.224196 4.179381 3.694274 2.446891 1.367069 26 C 6.802124 5.067648 4.230053 2.837430 2.396606 27 H 7.829205 6.038502 5.285334 3.899029 3.266654 28 H 6.899507 5.118535 4.152188 2.817684 2.720347 29 H 6.443706 5.122547 4.164234 2.833571 2.719812 30 H 4.680949 3.401867 2.140982 1.080581 2.162361 31 H 2.653939 2.145376 1.083755 2.138335 3.386429 32 H 3.059020 2.121475 3.395079 4.548170 4.777612 33 O 2.770090 2.447221 2.952212 4.289363 5.048803 34 H 3.623805 2.572563 3.063545 4.247002 4.902347 35 H 1.882970 2.761339 3.615781 4.635469 4.944020 36 O 3.093629 3.544515 4.413429 5.148676 5.150290 37 H 3.510682 3.185276 4.135320 4.712209 4.494222 21 22 23 24 25 21 C 0.000000 22 C 1.386950 0.000000 23 H 2.135843 1.084799 0.000000 24 H 1.083452 2.154471 2.470570 0.000000 25 O 2.343763 3.625146 4.478912 2.536467 0.000000 26 C 3.653395 4.807695 5.754917 3.959023 1.424896 27 H 4.356841 5.624804 6.492420 4.423879 2.013751 28 H 4.024139 5.038009 6.025829 4.458088 2.086686 29 H 4.016697 5.035876 6.023359 4.446942 2.086417 30 H 3.400623 3.858595 4.943332 4.292660 2.739020 31 H 3.854262 3.376392 4.279246 4.937620 4.577460 32 H 3.966068 2.584230 2.335834 4.648825 6.097679 33 O 4.769275 3.616164 3.906544 5.696112 6.388723 34 H 4.607750 3.547697 3.832944 5.482872 6.187301 35 H 4.351397 3.261804 3.271082 5.048424 6.181978 36 O 4.417784 3.556909 3.395698 4.878878 6.223633 37 H 3.622198 2.860747 2.639570 3.977596 5.514695 26 27 28 29 30 26 C 0.000000 27 H 1.087222 0.000000 28 H 1.093201 1.779790 0.000000 29 H 1.093023 1.780389 1.786240 0.000000 30 H 2.548452 3.628695 2.328332 2.361886 0.000000 31 H 4.873908 5.958234 4.659897 4.680739 2.444374 32 H 7.119525 8.041287 7.161987 7.220627 5.493378 33 O 7.074285 8.103208 6.849300 7.105322 4.944012 34 H 6.895354 7.888027 6.583433 7.068525 4.913624 35 H 7.073459 7.988732 7.378282 6.826265 5.457211 36 O 7.207479 8.007045 7.693525 6.945757 6.002553 37 H 6.604317 7.351915 7.125727 6.450719 5.641510 31 32 33 34 35 31 H 0.000000 32 H 3.760517 0.000000 33 O 2.730109 2.073002 0.000000 34 H 2.992853 2.324878 0.966353 0.000000 35 H 3.882174 2.503395 3.509383 4.201995 0.000000 36 O 4.875316 3.406567 4.760546 5.352479 1.353163 37 H 4.790011 3.260092 4.786745 5.224869 1.844500 36 37 36 O 0.000000 37 H 0.965214 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672029 0.916053 -0.126584 2 6 0 0.173157 -0.340981 -0.131001 3 6 0 1.620791 -0.206040 -0.153060 4 6 0 2.310754 0.896799 0.411015 5 6 0 3.685688 0.949764 0.452853 6 6 0 4.441136 -0.108657 -0.071188 7 6 0 3.794969 -1.214559 -0.642824 8 6 0 2.420676 -1.254291 -0.676780 9 1 0 1.929038 -2.111488 -1.122537 10 1 0 4.384367 -2.021673 -1.053584 11 7 0 5.865189 -0.057849 -0.045668 12 8 0 6.432467 0.920691 0.468671 13 8 0 6.505842 -1.025004 -0.493052 14 1 0 4.191094 1.801879 0.883937 15 1 0 1.750525 1.728069 0.818178 16 1 0 -0.174865 -1.045638 -0.890967 17 6 0 -2.154543 0.607548 -0.033493 18 6 0 -2.856722 0.095779 -1.122409 19 6 0 -4.214033 -0.210366 -1.040079 20 6 0 -4.894640 -0.007884 0.161738 21 6 0 -4.204634 0.505722 1.263223 22 6 0 -2.855737 0.810705 1.157909 23 1 0 -2.338820 1.218110 2.020236 24 1 0 -4.741523 0.668664 2.190083 25 8 0 -6.222931 -0.266467 0.355793 26 6 0 -6.970873 -0.806107 -0.730347 27 1 0 -7.985086 -0.929518 -0.358606 28 1 0 -6.977259 -0.123914 -1.584549 29 1 0 -6.575216 -1.776873 -1.039810 30 1 0 -4.721638 -0.600295 -1.910682 31 1 0 -2.342469 -0.060686 -2.063466 32 1 0 -0.408839 1.530426 0.742052 33 8 0 -0.375654 1.682848 -1.325073 34 1 0 -0.933168 2.472129 -1.317884 35 1 0 -0.110696 -0.942943 0.988105 36 8 0 -0.407906 -1.572206 2.148598 37 1 0 -1.200069 -1.121124 2.465838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0657505 0.0968281 0.0964055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1557.0876432934 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.50D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994366 -0.105999 -0.000129 0.000681 Ang= -12.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 24745152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1710 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 719. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1750 74. Error on total polarization charges = 0.02427 SCF Done: E(RB3LYP) = -1012.42256103 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391198 -0.000220140 -0.000210674 2 6 0.000093068 -0.000292360 0.000023771 3 6 -0.000123508 0.000037537 -0.000146946 4 6 -0.000022725 0.000133140 0.000096024 5 6 0.000687807 -0.000101775 0.000769792 6 6 -0.000757010 -0.002318059 -0.002150867 7 6 -0.000186882 0.000209629 -0.000048071 8 6 0.000079753 0.000041472 -0.000028153 9 1 0.000017900 0.000001964 0.000005861 10 1 -0.000106242 -0.000070970 -0.000071715 11 7 -0.001765149 0.006627964 0.004301357 12 8 0.000656997 -0.001634117 -0.002746654 13 8 0.000974558 -0.002800667 -0.000072664 14 1 0.000330365 0.000063428 -0.000033818 15 1 0.000037268 -0.000002301 0.000032786 16 1 -0.000081301 0.000114922 -0.000028162 17 6 -0.000221608 -0.000317713 0.000101341 18 6 0.000015155 -0.000039367 -0.000123686 19 6 -0.000067111 0.000356324 0.000070472 20 6 0.000048111 0.000537651 -0.000494768 21 6 -0.000008062 -0.000223128 -0.000078309 22 6 -0.000017890 -0.000098193 -0.000599118 23 1 0.000058850 0.000056663 -0.000176509 24 1 -0.000005683 -0.000047199 0.000033042 25 8 0.001343633 0.000554325 0.000564501 26 6 -0.000634548 -0.000849483 -0.000215234 27 1 -0.000274749 -0.000152369 0.000013934 28 1 -0.000117737 0.000045937 0.000051811 29 1 0.000004962 -0.000041940 0.000012402 30 1 -0.000272184 -0.000164006 0.000006104 31 1 -0.000114457 0.000099100 -0.000006815 32 1 0.000030214 -0.000009625 0.000054308 33 8 -0.000100168 -0.000023083 -0.000328216 34 1 0.000057231 -0.000087944 -0.000006120 35 1 0.000134494 0.000671790 0.000773540 36 8 0.000222286 0.000186172 0.000022705 37 1 -0.000306837 -0.000243579 0.000632746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627964 RMS 0.000969338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902599 RMS 0.000670376 Search for a saddle point. Step number 31 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07999 0.00060 0.00178 0.00277 0.00336 Eigenvalues --- 0.00374 0.00506 0.00814 0.01061 0.01252 Eigenvalues --- 0.01414 0.01620 0.01698 0.01734 0.01787 Eigenvalues --- 0.01882 0.01991 0.02017 0.02083 0.02149 Eigenvalues --- 0.02188 0.02341 0.02484 0.02536 0.02611 Eigenvalues --- 0.02683 0.02720 0.02755 0.02906 0.04585 Eigenvalues --- 0.04750 0.05623 0.05870 0.06179 0.07396 Eigenvalues --- 0.07825 0.08178 0.08417 0.08495 0.09267 Eigenvalues --- 0.10711 0.10724 0.11036 0.11096 0.11513 Eigenvalues --- 0.11811 0.11899 0.12517 0.12600 0.13848 Eigenvalues --- 0.14358 0.15248 0.15734 0.16378 0.16733 Eigenvalues --- 0.17154 0.17425 0.17517 0.17938 0.18278 Eigenvalues --- 0.19115 0.19337 0.19595 0.19756 0.20295 Eigenvalues --- 0.21015 0.21243 0.24544 0.24912 0.25334 Eigenvalues --- 0.27967 0.28630 0.29613 0.30651 0.31369 Eigenvalues --- 0.31665 0.32873 0.33153 0.33470 0.33593 Eigenvalues --- 0.33877 0.34689 0.35068 0.35267 0.35571 Eigenvalues --- 0.35804 0.36010 0.36044 0.36384 0.36538 Eigenvalues --- 0.37325 0.39437 0.41058 0.41168 0.42167 Eigenvalues --- 0.42675 0.43549 0.43641 0.44647 0.46049 Eigenvalues --- 0.49077 0.50658 0.51185 0.52584 0.55087 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69923 -0.66049 0.12261 -0.09099 0.08572 D19 D7 A11 D20 D1 1 0.05899 -0.05570 0.05441 0.05383 -0.05163 RFO step: Lambda0=3.843538741D-06 Lambda=-9.93765309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07339439 RMS(Int)= 0.00219251 Iteration 2 RMS(Cart)= 0.00280066 RMS(Int)= 0.00007425 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00007411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 0.00131 0.00000 0.00086 0.00086 2.86333 R2 2.86696 0.00053 0.00000 0.00053 0.00053 2.86749 R3 2.07117 -0.00001 0.00000 -0.00066 -0.00066 2.07051 R4 2.74641 0.00019 0.00000 0.00311 0.00311 2.74952 R5 2.74781 -0.00020 0.00000 0.00182 0.00182 2.74963 R6 2.06596 -0.00004 0.00000 0.00011 0.00011 2.06607 R7 2.46051 0.00090 0.00000 -0.00049 -0.00049 2.46003 R8 2.67947 0.00006 0.00000 -0.00041 -0.00041 2.67906 R9 2.68110 0.00001 0.00000 -0.00038 -0.00038 2.68072 R10 2.60138 -0.00004 0.00000 0.00046 0.00046 2.60183 R11 2.04462 -0.00003 0.00000 0.00003 0.00003 2.04464 R12 2.64938 -0.00083 0.00000 -0.00228 -0.00228 2.64710 R13 2.04175 0.00031 0.00000 0.00045 0.00045 2.04220 R14 2.65055 -0.00004 0.00000 -0.00161 -0.00161 2.64894 R15 2.69321 0.00066 0.00000 0.00445 0.00445 2.69766 R16 2.59891 -0.00013 0.00000 0.00035 0.00035 2.59926 R17 2.04191 -0.00004 0.00000 0.00017 0.00017 2.04208 R18 2.04858 -0.00001 0.00000 -0.00008 -0.00008 2.04850 R19 2.34805 0.00099 0.00000 0.00145 0.00145 2.34949 R20 2.34963 0.00097 0.00000 -0.00123 -0.00123 2.34841 R21 2.63256 0.00006 0.00000 0.00081 0.00081 2.63337 R22 2.64047 0.00030 0.00000 0.00062 0.00062 2.64109 R23 2.63398 0.00002 0.00000 -0.00081 -0.00081 2.63317 R24 2.04800 -0.00013 0.00000 -0.00019 -0.00019 2.04781 R25 2.63790 -0.00027 0.00000 0.00034 0.00034 2.63825 R26 2.04200 0.00029 0.00000 0.00065 0.00065 2.04265 R27 2.64100 -0.00029 0.00000 -0.00100 -0.00100 2.64000 R28 2.58339 -0.00052 0.00000 -0.00228 -0.00228 2.58111 R29 2.62096 -0.00002 0.00000 0.00051 0.00051 2.62146 R30 2.04743 -0.00005 0.00000 -0.00011 -0.00011 2.04732 R31 2.04997 0.00009 0.00000 0.00026 0.00026 2.05023 R32 2.69266 0.00142 0.00000 0.00414 0.00414 2.69680 R33 2.05455 0.00017 0.00000 0.00032 0.00032 2.05487 R34 2.06585 -0.00010 0.00000 -0.00043 -0.00043 2.06542 R35 2.06551 0.00002 0.00000 -0.00018 -0.00018 2.06533 R36 1.82614 0.00000 0.00000 -0.00003 -0.00003 1.82611 R37 2.55711 0.00017 0.00000 0.00750 0.00750 2.56460 R38 1.82399 -0.00048 0.00000 -0.00065 -0.00065 1.82334 A1 1.95699 0.00144 0.00000 0.00871 0.00870 1.96569 A2 1.91081 -0.00008 0.00000 0.00197 0.00195 1.91277 A3 1.89827 -0.00061 0.00000 -0.00432 -0.00431 1.89396 A4 1.87550 -0.00037 0.00000 -0.00152 -0.00155 1.87395 A5 1.93602 -0.00062 0.00000 -0.00388 -0.00387 1.93215 A6 1.88477 0.00021 0.00000 -0.00113 -0.00114 1.88363 A7 2.06977 -0.00078 0.00000 -0.00359 -0.00359 2.06618 A8 1.93830 -0.00026 0.00000 -0.00311 -0.00305 1.93525 A9 1.83331 0.00246 0.00000 0.03077 0.03079 1.86411 A10 1.94571 0.00058 0.00000 -0.00250 -0.00263 1.94309 A11 1.84729 -0.00136 0.00000 -0.01189 -0.01196 1.83533 A12 1.80296 -0.00054 0.00000 -0.00856 -0.00863 1.79434 A13 2.15387 0.00014 0.00000 0.00072 0.00072 2.15459 A14 2.09246 -0.00015 0.00000 -0.00138 -0.00138 2.09107 A15 2.03440 0.00001 0.00000 0.00035 0.00035 2.03475 A16 2.12708 -0.00007 0.00000 -0.00037 -0.00037 2.12671 A17 2.08900 0.00008 0.00000 0.00052 0.00052 2.08952 A18 2.06709 -0.00000 0.00000 -0.00015 -0.00015 2.06694 A19 2.09184 -0.00011 0.00000 -0.00125 -0.00125 2.09059 A20 2.10561 0.00019 0.00000 0.00186 0.00185 2.10747 A21 2.08573 -0.00008 0.00000 -0.00061 -0.00061 2.08512 A22 2.09363 0.00048 0.00000 0.00302 0.00301 2.09664 A23 2.09995 -0.00216 0.00000 -0.00774 -0.00776 2.09219 A24 2.08947 0.00168 0.00000 0.00489 0.00487 2.09434 A25 2.08656 -0.00030 0.00000 -0.00205 -0.00205 2.08451 A26 2.08585 0.00028 0.00000 0.00224 0.00224 2.08809 A27 2.11077 0.00002 0.00000 -0.00020 -0.00021 2.11056 A28 2.13284 -0.00001 0.00000 0.00033 0.00033 2.13317 A29 2.07182 0.00002 0.00000 -0.00009 -0.00009 2.07173 A30 2.07851 -0.00001 0.00000 -0.00024 -0.00024 2.07828 A31 2.08481 -0.00260 0.00000 -0.00769 -0.00824 2.07657 A32 2.07221 0.00184 0.00000 0.00622 0.00567 2.07788 A33 2.12503 0.00102 0.00000 0.00421 0.00366 2.12868 A34 2.11681 0.00026 0.00000 0.00214 0.00211 2.11892 A35 2.10963 -0.00005 0.00000 -0.00107 -0.00109 2.10853 A36 2.05664 -0.00021 0.00000 -0.00090 -0.00092 2.05572 A37 2.12392 0.00001 0.00000 0.00002 0.00003 2.12395 A38 2.08587 0.00006 0.00000 0.00149 0.00149 2.08735 A39 2.07334 -0.00007 0.00000 -0.00148 -0.00149 2.07185 A40 2.08723 0.00006 0.00000 0.00060 0.00060 2.08783 A41 2.08186 0.00009 0.00000 0.00053 0.00053 2.08239 A42 2.11409 -0.00015 0.00000 -0.00113 -0.00113 2.11296 A43 2.08420 0.00010 0.00000 -0.00010 -0.00011 2.08409 A44 2.17549 -0.00055 0.00000 -0.00196 -0.00196 2.17353 A45 2.02345 0.00046 0.00000 0.00210 0.00210 2.02555 A46 2.09572 -0.00001 0.00000 -0.00023 -0.00023 2.09548 A47 2.07699 -0.00001 0.00000 0.00018 0.00018 2.07717 A48 2.11044 0.00003 0.00000 0.00007 0.00007 2.11050 A49 2.11862 0.00005 0.00000 0.00061 0.00062 2.11924 A50 2.08664 0.00004 0.00000 -0.00013 -0.00013 2.08652 A51 2.07791 -0.00009 0.00000 -0.00049 -0.00049 2.07742 A52 2.06400 0.00010 0.00000 0.00102 0.00102 2.06502 A53 1.84629 0.00038 0.00000 0.00095 0.00095 1.84724 A54 1.94158 0.00007 0.00000 -0.00044 -0.00044 1.94114 A55 1.94139 -0.00007 0.00000 -0.00037 -0.00037 1.94102 A56 1.90980 -0.00014 0.00000 0.00037 0.00037 1.91017 A57 1.91099 -0.00015 0.00000 -0.00072 -0.00072 1.91027 A58 1.91253 -0.00009 0.00000 0.00022 0.00022 1.91275 A59 1.88299 0.00019 0.00000 0.00060 0.00060 1.88359 A60 1.81812 0.00041 0.00000 0.00510 0.00510 1.82322 A61 3.14285 -0.00124 0.00000 -0.01278 -0.01281 3.13004 A62 3.14536 0.00145 0.00000 0.02123 0.02125 3.16661 D1 -3.09218 -0.00010 0.00000 0.01520 0.01517 -3.07701 D2 0.90378 0.00008 0.00000 0.02577 0.02578 0.92956 D3 -1.03395 -0.00045 0.00000 0.02116 0.02115 -1.01280 D4 -1.01231 0.00029 0.00000 0.02010 0.02009 -0.99222 D5 2.98365 0.00048 0.00000 0.03067 0.03070 3.01435 D6 1.04592 -0.00005 0.00000 0.02606 0.02607 1.07199 D7 1.04343 0.00015 0.00000 0.01735 0.01733 1.06076 D8 -1.24380 0.00033 0.00000 0.02793 0.02795 -1.21585 D9 3.10166 -0.00020 0.00000 0.02331 0.02331 3.12497 D10 -1.28723 0.00056 0.00000 0.06404 0.06404 -1.22319 D11 1.83792 0.00075 0.00000 0.07622 0.07622 1.91414 D12 2.89545 0.00003 0.00000 0.05736 0.05736 2.95282 D13 -0.26259 0.00023 0.00000 0.06954 0.06955 -0.19304 D14 0.83890 0.00034 0.00000 0.06181 0.06180 0.90070 D15 -2.31914 0.00053 0.00000 0.07399 0.07398 -2.24516 D16 3.12281 0.00044 0.00000 0.00793 0.00794 3.13075 D17 0.96270 -0.00055 0.00000 0.00251 0.00251 0.96520 D18 -1.08820 0.00012 0.00000 0.00723 0.00724 -1.08097 D19 0.51317 0.00084 0.00000 0.01964 0.01961 0.53278 D20 -2.70640 0.00075 0.00000 0.01483 0.01480 -2.69160 D21 2.79707 0.00027 0.00000 0.00875 0.00875 2.80583 D22 -0.42250 0.00018 0.00000 0.00394 0.00395 -0.41855 D23 -1.53772 -0.00083 0.00000 -0.00879 -0.00877 -1.54649 D24 1.52590 -0.00092 0.00000 -0.01360 -0.01358 1.51232 D25 0.23453 0.00054 0.00000 0.14701 0.14694 0.38146 D26 2.43894 0.00048 0.00000 0.15726 0.15714 2.59608 D27 -1.79786 -0.00008 0.00000 0.14057 0.14077 -1.65709 D28 3.06351 -0.00010 0.00000 -0.00482 -0.00482 3.05869 D29 -0.08391 -0.00007 0.00000 -0.00316 -0.00317 -0.08708 D30 -0.00251 -0.00001 0.00000 -0.00008 -0.00008 -0.00259 D31 3.13326 0.00003 0.00000 0.00157 0.00157 3.13483 D32 -3.06721 0.00009 0.00000 0.00481 0.00481 -3.06241 D33 0.07999 0.00006 0.00000 0.00404 0.00404 0.08403 D34 0.00161 0.00001 0.00000 0.00034 0.00035 0.00196 D35 -3.13436 -0.00002 0.00000 -0.00042 -0.00042 -3.13479 D36 -0.00127 -0.00000 0.00000 0.00296 0.00295 0.00167 D37 3.13732 0.00003 0.00000 0.00126 0.00124 3.13856 D38 -3.13711 -0.00004 0.00000 0.00132 0.00132 -3.13579 D39 0.00149 -0.00000 0.00000 -0.00038 -0.00039 0.00110 D40 0.00604 0.00001 0.00000 -0.00606 -0.00606 -0.00002 D41 3.13014 0.00014 0.00000 0.00546 0.00543 3.13556 D42 -3.13259 -0.00002 0.00000 -0.00438 -0.00438 -3.13697 D43 -0.00849 0.00011 0.00000 0.00713 0.00710 -0.00139 D44 -0.00690 -0.00001 0.00000 0.00629 0.00630 -0.00059 D45 3.13081 -0.00001 0.00000 0.00310 0.00312 3.13393 D46 -3.13110 -0.00010 0.00000 -0.00503 -0.00507 -3.13617 D47 0.00661 -0.00010 0.00000 -0.00822 -0.00825 -0.00164 D48 0.02446 -0.00280 0.00000 -0.02919 -0.02917 -0.00471 D49 3.11571 0.00279 0.00000 0.03137 0.03138 -3.13609 D50 -3.13459 -0.00268 0.00000 -0.01771 -0.01772 3.13088 D51 -0.04333 0.00290 0.00000 0.04285 0.04283 -0.00050 D52 0.00303 -0.00001 0.00000 -0.00346 -0.00346 -0.00043 D53 3.13899 0.00002 0.00000 -0.00269 -0.00269 3.13630 D54 -3.13462 -0.00001 0.00000 -0.00023 -0.00025 -3.13486 D55 0.00134 0.00002 0.00000 0.00054 0.00053 0.00187 D56 3.12375 0.00001 0.00000 0.00725 0.00726 3.13100 D57 -0.02939 0.00014 0.00000 0.01020 0.01020 -0.01918 D58 -0.00188 -0.00018 0.00000 -0.00457 -0.00457 -0.00645 D59 3.12817 -0.00005 0.00000 -0.00162 -0.00162 3.12655 D60 -3.11747 -0.00008 0.00000 -0.00901 -0.00899 -3.12646 D61 0.02736 -0.00003 0.00000 -0.00918 -0.00917 0.01819 D62 0.00823 0.00012 0.00000 0.00279 0.00279 0.01102 D63 -3.13013 0.00017 0.00000 0.00262 0.00261 -3.12752 D64 -0.00495 0.00013 0.00000 0.00305 0.00305 -0.00189 D65 3.13559 0.00014 0.00000 0.00343 0.00343 3.13902 D66 -3.13508 -0.00001 0.00000 0.00011 0.00011 -3.13497 D67 0.00546 0.00001 0.00000 0.00049 0.00049 0.00595 D68 0.00555 -0.00000 0.00000 0.00035 0.00035 0.00590 D69 3.13646 0.00009 0.00000 0.00451 0.00450 3.14096 D70 -3.13497 -0.00002 0.00000 -0.00003 -0.00003 -3.13500 D71 -0.00406 0.00008 0.00000 0.00412 0.00412 0.00005 D72 0.00064 -0.00006 0.00000 -0.00208 -0.00208 -0.00144 D73 3.13200 -0.00001 0.00000 0.00024 0.00024 3.13224 D74 -3.13118 -0.00014 0.00000 -0.00586 -0.00586 -3.13704 D75 0.00018 -0.00010 0.00000 -0.00354 -0.00354 -0.00336 D76 0.02288 -0.00016 0.00000 -0.01516 -0.01516 0.00772 D77 -3.12906 -0.00007 0.00000 -0.01115 -0.01115 -3.14021 D78 -0.00770 0.00000 0.00000 0.00048 0.00048 -0.00722 D79 3.13068 -0.00005 0.00000 0.00065 0.00066 3.13133 D80 -3.13887 -0.00005 0.00000 -0.00188 -0.00188 -3.14075 D81 -0.00049 -0.00010 0.00000 -0.00171 -0.00171 -0.00220 D82 -3.14130 -0.00010 0.00000 -0.00595 -0.00595 3.13594 D83 -1.06908 -0.00000 0.00000 -0.00517 -0.00517 -1.07424 D84 1.06835 -0.00011 0.00000 -0.00546 -0.00546 1.06289 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.380061 0.001800 NO RMS Displacement 0.073754 0.001200 NO Predicted change in Energy=-5.480883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009195 0.028334 0.070346 2 6 0 0.043711 0.006385 1.585005 3 6 0 1.339215 -0.013785 2.247130 4 6 0 2.503739 0.585266 1.704101 5 6 0 3.690114 0.630554 2.401329 6 6 0 3.765324 0.071696 3.683600 7 6 0 2.636700 -0.531750 4.255430 8 6 0 1.458168 -0.568813 3.547186 9 1 0 0.590312 -1.041290 3.992935 10 1 0 2.705518 -0.966708 5.242253 11 7 0 4.996380 0.110999 4.405288 12 8 0 5.988588 0.640689 3.875437 13 8 0 5.047531 -0.394635 5.539342 14 1 0 4.567909 1.089297 1.969003 15 1 0 2.471745 1.018771 0.713278 16 1 0 -0.616241 -0.771350 1.978619 17 6 0 -1.400654 0.138250 -0.479910 18 6 0 -2.303583 -0.918457 -0.379990 19 6 0 -3.603477 -0.819659 -0.872050 20 6 0 -4.022839 0.364780 -1.480602 21 6 0 -3.128546 1.432131 -1.593260 22 6 0 -1.837010 1.311459 -1.101582 23 1 0 -1.153475 2.147423 -1.206605 24 1 0 -3.458026 2.345158 -2.074480 25 8 0 -5.270512 0.570411 -1.996944 26 6 0 -6.223508 -0.487965 -1.906331 27 1 0 -7.132568 -0.109064 -2.367262 28 1 0 -5.883106 -1.374229 -2.447856 29 1 0 -6.425565 -0.750059 -0.864714 30 1 0 -4.271239 -1.664224 -0.776131 31 1 0 -1.991789 -1.846802 0.083979 32 1 0 0.572247 0.893284 -0.297510 33 8 0 0.662091 -1.174223 -0.424180 34 1 0 0.626531 -1.156262 -1.389695 35 1 0 -0.528719 1.103011 1.990459 36 8 0 -1.131681 2.231015 2.444163 37 1 0 -1.689327 2.517807 1.710845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515211 0.000000 3 C 2.551298 1.455042 0.000000 4 C 3.033493 2.530024 1.417695 0.000000 5 C 4.398331 3.788433 2.442473 1.376831 0.000000 6 C 5.212101 4.273028 2.820772 2.402867 1.400785 7 C 4.973169 3.760897 2.446431 2.788312 2.428646 8 C 3.813729 2.486302 1.418574 2.412899 2.780837 9 H 4.107128 2.682261 2.159735 3.397889 3.864847 10 H 5.916831 4.626833 3.427186 3.868832 3.404632 11 N 6.608372 5.700339 4.248302 3.706022 2.447880 12 O 7.113849 6.402342 4.969547 4.106330 2.730583 13 O 7.448064 6.390291 4.973461 4.705334 3.569415 14 H 5.050982 4.667817 3.423246 2.141266 1.080683 15 H 2.731023 2.771314 2.168294 1.081979 2.117699 16 H 2.161521 1.093317 2.114193 3.413217 4.548485 17 C 1.517411 2.523381 3.868688 4.495999 5.870249 18 C 2.539322 3.197864 4.581504 5.451144 6.786721 19 C 3.828655 4.474534 5.899909 6.775578 8.124937 20 C 4.333120 5.105215 6.541477 7.265478 8.638847 21 C 3.818854 4.711405 6.066313 6.581216 7.943135 22 C 2.535408 3.529600 4.801932 5.219321 6.578991 23 H 2.733669 3.716233 4.776255 4.928261 6.227234 24 H 4.689304 5.578876 6.874187 7.274444 8.606314 25 O 5.695861 6.433463 7.876670 8.610280 9.982046 26 C 6.558993 7.191095 8.641230 9.505360 10.866780 27 H 7.547555 8.193456 9.647424 10.484107 11.849765 28 H 6.559552 7.300495 8.720988 9.561252 10.916973 29 H 6.548769 6.958798 8.397469 9.386926 10.719147 30 H 4.680106 5.194680 6.583407 7.557254 8.873861 31 H 2.742308 3.135386 4.374330 5.361858 6.617509 32 H 1.095666 2.147044 2.808239 2.798567 4.132052 33 O 1.454982 2.411027 2.990152 3.319194 4.517703 34 H 1.978911 3.246578 3.878101 4.016018 5.191349 35 H 2.265197 1.301790 2.191413 3.089638 4.265042 36 O 3.433425 2.658698 3.344140 4.058627 5.080651 37 H 3.431282 3.053932 3.983545 4.616987 5.742550 6 7 8 9 10 6 C 0.000000 7 C 1.401759 0.000000 8 C 2.398297 1.375471 0.000000 9 H 3.378628 2.125144 1.084021 0.000000 10 H 2.151945 1.080622 2.141834 2.457734 0.000000 11 N 1.427542 2.450239 3.703704 4.572881 2.666460 12 O 2.302925 3.571298 4.700570 5.655462 3.902622 13 O 2.303323 2.734838 4.108838 4.761968 2.429106 14 H 2.149303 3.403691 3.861410 4.945401 4.290667 15 H 3.375368 3.870164 3.402763 4.305786 4.950595 16 H 4.776589 3.977801 2.608562 2.363494 4.660854 17 C 6.635252 6.258799 4.989018 5.036030 7.129146 18 C 7.370536 6.785504 5.449380 5.245207 7.530142 19 C 8.709058 8.081692 6.724048 6.426902 8.786908 20 C 9.349351 8.834890 7.496111 7.295053 9.604188 21 C 8.787575 8.444055 7.173974 7.152153 9.301342 22 C 7.471353 7.218662 6.000389 6.114034 8.128274 23 H 7.239982 7.167791 6.066066 6.343808 8.134950 24 H 9.513196 9.246083 8.016441 8.041803 10.123849 25 O 10.684738 10.140559 8.792630 8.533784 10.880522 26 C 11.460249 10.792242 9.421015 9.029709 11.448098 27 H 12.466340 11.810051 10.439962 10.048085 12.467085 28 H 11.522918 10.873403 9.512283 9.137821 11.535524 29 H 11.190025 10.410965 9.036092 8.538390 10.987205 30 H 9.353553 8.620831 7.260654 6.838619 9.240271 31 H 7.055654 6.368145 5.052649 4.753528 7.031860 32 H 5.169137 5.198264 4.207644 4.706465 6.220883 33 O 5.296813 5.119629 4.095364 4.419698 6.027198 34 H 6.090831 6.024801 5.040785 5.383979 6.952758 35 H 4.729603 4.221660 3.027559 3.140090 5.031718 36 O 5.493588 5.011412 3.970266 4.008981 5.725280 37 H 6.295113 5.872753 4.775573 4.803318 6.627771 11 12 13 14 15 11 N 0.000000 12 O 1.243299 0.000000 13 O 1.242724 2.173952 0.000000 14 H 2.660102 2.419519 3.896077 0.000000 15 H 4.563854 4.744511 5.650070 2.444529 0.000000 16 H 6.178089 7.015380 6.700670 5.507951 3.786989 17 C 8.049096 8.591996 8.837107 6.521151 4.146624 18 C 8.789092 9.449853 9.452607 7.534339 5.268003 19 C 10.132816 10.801804 10.776203 8.859303 6.542279 20 C 10.772855 11.357463 11.494692 9.285777 6.886250 21 C 10.185401 10.660918 11.002696 8.487796 6.070770 22 C 8.857874 9.298421 9.716457 7.106394 4.684523 23 H 8.570944 8.894182 9.509067 6.628601 4.254648 24 H 10.883742 11.293594 11.739730 9.074282 6.685289 25 O 12.108208 12.698706 12.813623 10.620382 8.215161 26 C 12.887248 13.558687 13.508630 11.574137 9.205435 27 H 13.893424 14.549851 14.524144 12.535566 10.149117 28 H 12.943519 13.600774 13.573274 11.610397 9.247852 29 H 12.608536 13.360929 13.144208 11.500855 9.207658 30 H 10.765095 11.498425 11.328572 9.656510 7.408417 31 H 8.446372 9.178736 9.023403 7.429915 5.341410 32 H 6.503939 6.842079 7.466977 4.597914 2.155350 33 O 6.615256 7.081821 7.443349 5.109429 3.062333 34 H 7.367724 7.726727 8.254506 5.644275 3.543738 35 H 6.110827 6.800161 6.777321 5.096692 3.262066 36 O 6.774482 7.434777 7.393026 5.832206 4.177340 37 H 7.599436 8.195085 8.277981 6.423418 4.533958 16 17 18 19 20 16 H 0.000000 17 C 2.736246 0.000000 18 C 2.903757 1.393519 0.000000 19 C 4.129434 2.433885 1.393416 0.000000 20 C 4.986172 2.815769 2.411200 1.396100 0.000000 21 C 4.891352 2.428845 2.770894 2.411693 1.397029 22 C 3.913567 1.397606 2.389752 2.777545 2.411992 23 H 4.353563 2.150805 3.377228 3.862385 3.389121 24 H 5.849443 3.412606 3.854247 3.388667 2.143269 25 O 6.266391 4.178990 3.692415 2.444726 1.365862 26 C 6.827487 5.068209 4.228575 2.836250 2.398200 27 H 7.860523 6.039710 5.284265 3.898087 3.268196 28 H 6.906302 5.123747 4.158939 2.826202 2.724028 29 H 6.467862 5.117314 4.153800 2.822956 2.719426 30 H 4.663141 3.402487 2.141206 1.080924 2.162138 31 H 2.576507 2.146588 1.083654 2.136949 3.385878 32 H 3.060110 2.120303 3.399943 4.549829 4.774290 33 O 2.751342 2.445528 2.977011 4.303647 5.043127 34 H 3.610842 2.571565 3.108316 4.274837 4.892697 35 H 1.876440 2.791730 3.585457 4.620038 4.980173 36 O 3.081656 3.605859 4.389576 5.139422 5.219713 37 H 3.470126 3.247312 4.069007 4.634005 4.501792 21 22 23 24 25 21 C 0.000000 22 C 1.387218 0.000000 23 H 2.135896 1.084936 0.000000 24 H 1.083397 2.154706 2.470478 0.000000 25 O 2.343830 3.624881 4.479017 2.537882 0.000000 26 C 3.655622 4.809044 5.756745 3.962669 1.427085 27 H 4.359651 5.626968 6.495261 4.428451 2.016451 28 H 4.024127 5.039471 6.025956 4.455812 2.088114 29 H 4.020332 5.035951 6.025548 4.455355 2.087997 30 H 3.400127 3.858248 4.943118 4.292106 2.735420 31 H 3.854445 3.376999 4.280445 4.937745 4.574186 32 H 3.957928 2.574087 2.318930 4.637744 6.093452 33 O 4.746447 3.589289 3.865463 5.664353 6.380683 34 H 4.565284 3.498813 3.757164 5.423328 6.174566 35 H 4.439646 3.363895 3.420868 5.162122 6.218331 36 O 4.574546 3.730332 3.651790 5.083606 6.293724 37 H 3.763928 3.063793 2.989287 4.181721 5.510438 26 27 28 29 30 26 C 0.000000 27 H 1.087389 0.000000 28 H 1.092972 1.779970 0.000000 29 H 1.092925 1.779993 1.786110 0.000000 30 H 2.544069 3.624558 2.340272 2.341937 0.000000 31 H 4.869826 5.954487 4.666461 4.664894 2.443157 32 H 7.118879 8.040693 7.171973 7.210525 5.498117 33 O 7.076665 8.103508 6.853822 7.113991 4.970082 34 H 6.901925 7.890240 6.598681 7.083267 4.962121 35 H 7.081440 8.004353 7.382737 6.808721 5.414616 36 O 7.228164 8.039678 7.713992 6.918142 5.949790 37 H 6.532796 7.291109 7.073226 6.304317 5.508240 31 32 33 34 35 31 H 0.000000 32 H 3.771987 0.000000 33 O 2.784541 2.073331 0.000000 34 H 3.082882 2.323027 0.966336 0.000000 35 H 3.804817 2.547727 3.526231 4.226625 0.000000 36 O 4.789451 3.494233 4.800068 5.409567 1.357130 37 H 4.667761 3.433261 4.870173 5.336228 1.851174 36 37 36 O 0.000000 37 H 0.964871 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672758 0.868083 -0.282671 2 6 0 0.176409 -0.372445 -0.093270 3 6 0 1.624198 -0.231531 -0.127859 4 6 0 2.305501 0.939721 0.289100 5 6 0 3.680130 1.003898 0.333154 6 6 0 4.441094 -0.110291 -0.043298 7 6 0 3.805593 -1.286929 -0.463524 8 6 0 2.431543 -1.336432 -0.501676 9 1 0 1.946197 -2.247601 -0.832298 10 1 0 4.400450 -2.139344 -0.758951 11 7 0 5.866569 -0.043466 -0.005424 12 8 0 6.410571 1.013311 0.359369 13 8 0 6.526727 -1.038951 -0.348299 14 1 0 4.181186 1.907007 0.651294 15 1 0 1.739449 1.814911 0.579454 16 1 0 -0.160436 -1.179243 -0.749742 17 6 0 -2.156686 0.587996 -0.134201 18 6 0 -2.855050 -0.151100 -1.087050 19 6 0 -4.214957 -0.422426 -0.950511 20 6 0 -4.904486 0.051843 0.166949 21 6 0 -4.220347 0.798623 1.129219 22 6 0 -2.867535 1.062207 0.971747 23 1 0 -2.354994 1.651975 1.724450 24 1 0 -4.763656 1.170932 1.989422 25 8 0 -6.234310 -0.153904 0.401080 26 6 0 -6.979795 -0.912342 -0.550547 27 1 0 -7.996026 -0.954468 -0.165952 28 1 0 -6.981167 -0.426741 -1.529719 29 1 0 -6.584107 -1.926728 -0.645089 30 1 0 -4.719111 -0.997621 -1.714302 31 1 0 -2.335853 -0.521084 -1.963321 32 1 0 -0.403989 1.615996 0.471565 33 8 0 -0.383954 1.430031 -1.593312 34 1 0 -0.936676 2.214201 -1.708996 35 1 0 -0.092295 -0.834895 1.093573 36 8 0 -0.360744 -1.348522 2.320734 37 1 0 -1.228405 -0.992005 2.546643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634690 0.0966976 0.0961966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.5501212005 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.29D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.84D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996944 0.078120 -0.000113 -0.000521 Ang= 8.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2014 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1852 1319. Error on total polarization charges = 0.02433 SCF Done: E(RB3LYP) = -1012.42302855 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021760 0.000111394 -0.000033084 2 6 -0.000034964 -0.000098328 0.000058268 3 6 0.000007690 -0.000097377 0.000064952 4 6 0.000016222 -0.000007739 -0.000024179 5 6 -0.000117003 0.000053196 -0.000089727 6 6 0.000088082 0.000412891 0.000327620 7 6 0.000006477 0.000053571 0.000040559 8 6 0.000024559 -0.000004755 0.000007651 9 1 -0.000001326 -0.000004423 0.000000389 10 1 0.000009893 0.000016793 0.000012808 11 7 0.000451841 -0.001359625 -0.001188439 12 8 -0.000117694 0.000524820 0.000355090 13 8 -0.000263165 0.000364365 0.000576784 14 1 -0.000040686 -0.000014426 -0.000004740 15 1 -0.000003364 -0.000029762 -0.000019270 16 1 -0.000020757 -0.000044994 -0.000074159 17 6 -0.000033019 0.000121621 0.000051059 18 6 -0.000092722 0.000060629 0.000169317 19 6 0.000007707 -0.000034340 0.000020819 20 6 0.000217985 0.000037583 0.000016793 21 6 -0.000004128 -0.000027701 0.000032860 22 6 0.000217363 -0.000064709 -0.000185873 23 1 -0.000053403 -0.000003271 0.000116548 24 1 0.000002338 -0.000007280 -0.000014058 25 8 -0.000149093 0.000081863 -0.000018057 26 6 -0.000091512 -0.000083463 0.000012533 27 1 -0.000010855 -0.000013583 -0.000010253 28 1 0.000031070 -0.000007368 0.000005752 29 1 0.000014794 0.000005100 -0.000002711 30 1 -0.000024375 0.000022087 -0.000016220 31 1 -0.000039493 0.000024085 0.000021538 32 1 -0.000035319 0.000065745 0.000133183 33 8 0.000185869 0.000053192 -0.000081050 34 1 -0.000080686 -0.000001811 0.000015276 35 1 -0.000051470 -0.000018101 -0.000291033 36 8 0.000305692 0.000098645 0.000076013 37 1 -0.000300787 -0.000184520 -0.000062959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359625 RMS 0.000221575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656055 RMS 0.000133007 Search for a saddle point. Step number 32 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 25 26 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07989 -0.00092 0.00235 0.00251 0.00278 Eigenvalues --- 0.00389 0.00502 0.00817 0.01087 0.01260 Eigenvalues --- 0.01418 0.01622 0.01699 0.01738 0.01787 Eigenvalues --- 0.01882 0.01988 0.02018 0.02082 0.02150 Eigenvalues --- 0.02187 0.02343 0.02485 0.02536 0.02611 Eigenvalues --- 0.02685 0.02724 0.02755 0.02906 0.04591 Eigenvalues --- 0.04748 0.05667 0.05938 0.06187 0.07397 Eigenvalues --- 0.08176 0.08410 0.08421 0.08496 0.09365 Eigenvalues --- 0.10712 0.10726 0.11036 0.11098 0.11498 Eigenvalues --- 0.11811 0.11901 0.12517 0.12601 0.13878 Eigenvalues --- 0.14368 0.15269 0.15734 0.16385 0.16735 Eigenvalues --- 0.17161 0.17430 0.17523 0.17942 0.18279 Eigenvalues --- 0.19118 0.19340 0.19597 0.19757 0.20297 Eigenvalues --- 0.21017 0.21249 0.24563 0.24944 0.25431 Eigenvalues --- 0.27974 0.28614 0.29636 0.30637 0.31371 Eigenvalues --- 0.31672 0.32872 0.33153 0.33469 0.33589 Eigenvalues --- 0.33877 0.34691 0.35069 0.35260 0.35571 Eigenvalues --- 0.35806 0.36012 0.36044 0.36385 0.36538 Eigenvalues --- 0.37327 0.39438 0.41084 0.41181 0.42189 Eigenvalues --- 0.42678 0.43552 0.43642 0.44654 0.46052 Eigenvalues --- 0.49081 0.50659 0.51185 0.52586 0.55160 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69897 -0.65955 0.12314 -0.09047 0.08567 D19 D20 D5 A11 D7 1 0.06310 0.05833 0.05414 0.05392 -0.05331 RFO step: Lambda0=1.417328005D-09 Lambda=-1.09407525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06673342 RMS(Int)= 0.02849771 Iteration 2 RMS(Cart)= 0.02525443 RMS(Int)= 0.00383807 Iteration 3 RMS(Cart)= 0.00374202 RMS(Int)= 0.00008752 Iteration 4 RMS(Cart)= 0.00006111 RMS(Int)= 0.00006132 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86333 -0.00021 0.00000 -0.00308 -0.00308 2.86026 R2 2.86749 -0.00006 0.00000 -0.00038 -0.00038 2.86711 R3 2.07051 -0.00001 0.00000 -0.00099 -0.00099 2.06952 R4 2.74952 0.00003 0.00000 0.00244 0.00244 2.75196 R5 2.74963 0.00008 0.00000 -0.00068 -0.00068 2.74895 R6 2.06607 0.00002 0.00000 -0.00021 -0.00021 2.06586 R7 2.46003 -0.00015 0.00000 -0.00589 -0.00589 2.45414 R8 2.67906 0.00000 0.00000 0.00047 0.00047 2.67952 R9 2.68072 0.00001 0.00000 0.00040 0.00040 2.68111 R10 2.60183 0.00002 0.00000 -0.00027 -0.00027 2.60156 R11 2.04464 0.00000 0.00000 0.00012 0.00012 2.04477 R12 2.64710 0.00013 0.00000 0.00150 0.00150 2.64860 R13 2.04220 -0.00004 0.00000 -0.00026 -0.00026 2.04194 R14 2.64894 -0.00000 0.00000 0.00086 0.00086 2.64980 R15 2.69766 -0.00008 0.00000 -0.00300 -0.00300 2.69466 R16 2.59926 0.00001 0.00000 -0.00030 -0.00030 2.59896 R17 2.04208 0.00001 0.00000 -0.00012 -0.00012 2.04196 R18 2.04850 0.00000 0.00000 0.00005 0.00005 2.04855 R19 2.34949 -0.00002 0.00000 -0.00091 -0.00091 2.34859 R20 2.34841 0.00037 0.00000 0.00450 0.00450 2.35291 R21 2.63337 0.00003 0.00000 0.00075 0.00075 2.63412 R22 2.64109 -0.00008 0.00000 -0.00116 -0.00116 2.63993 R23 2.63317 -0.00004 0.00000 -0.00090 -0.00090 2.63228 R24 2.04781 -0.00002 0.00000 -0.00005 -0.00005 2.04776 R25 2.63825 -0.00002 0.00000 0.00020 0.00020 2.63844 R26 2.04265 -0.00000 0.00000 -0.00006 -0.00006 2.04259 R27 2.64000 -0.00000 0.00000 -0.00094 -0.00094 2.63906 R28 2.58111 0.00019 0.00000 0.00446 0.00446 2.58556 R29 2.62146 0.00003 0.00000 0.00085 0.00085 2.62231 R30 2.04732 -0.00000 0.00000 0.00002 0.00002 2.04735 R31 2.05023 -0.00005 0.00000 -0.00069 -0.00069 2.04955 R32 2.69680 0.00011 0.00000 0.00133 0.00133 2.69813 R33 2.05487 0.00001 0.00000 0.00017 0.00017 2.05504 R34 2.06542 0.00001 0.00000 0.00013 0.00013 2.06554 R35 2.06533 -0.00001 0.00000 -0.00030 -0.00030 2.06503 R36 1.82611 -0.00001 0.00000 -0.00006 -0.00006 1.82605 R37 2.56460 -0.00007 0.00000 -0.00165 -0.00165 2.56295 R38 1.82334 0.00017 0.00000 0.00127 0.00127 1.82461 A1 1.96569 -0.00023 0.00000 0.00008 0.00008 1.96577 A2 1.91277 0.00005 0.00000 -0.00031 -0.00031 1.91246 A3 1.89396 0.00007 0.00000 0.00220 0.00220 1.89616 A4 1.87395 -0.00000 0.00000 -0.00084 -0.00084 1.87311 A5 1.93215 0.00017 0.00000 -0.00034 -0.00034 1.93181 A6 1.88363 -0.00004 0.00000 -0.00088 -0.00088 1.88275 A7 2.06618 0.00012 0.00000 0.00378 0.00382 2.07000 A8 1.93525 0.00007 0.00000 0.00231 0.00229 1.93754 A9 1.86411 -0.00039 0.00000 -0.01692 -0.01692 1.84719 A10 1.94309 -0.00009 0.00000 -0.00107 -0.00111 1.94198 A11 1.83533 0.00024 0.00000 0.00851 0.00851 1.84384 A12 1.79434 0.00003 0.00000 0.00262 0.00260 1.79694 A13 2.15459 -0.00001 0.00000 0.00018 0.00018 2.15477 A14 2.09107 0.00003 0.00000 0.00053 0.00053 2.09160 A15 2.03475 -0.00002 0.00000 -0.00080 -0.00081 2.03394 A16 2.12671 0.00001 0.00000 0.00046 0.00046 2.12717 A17 2.08952 -0.00002 0.00000 0.00009 0.00009 2.08961 A18 2.06694 0.00001 0.00000 -0.00055 -0.00055 2.06639 A19 2.09059 0.00002 0.00000 0.00085 0.00085 2.09144 A20 2.10747 -0.00003 0.00000 -0.00120 -0.00120 2.10627 A21 2.08512 0.00001 0.00000 0.00035 0.00035 2.08548 A22 2.09664 -0.00008 0.00000 -0.00199 -0.00199 2.09465 A23 2.09219 0.00033 0.00000 0.00479 0.00479 2.09698 A24 2.09434 -0.00025 0.00000 -0.00281 -0.00281 2.09153 A25 2.08451 0.00005 0.00000 0.00120 0.00120 2.08572 A26 2.08809 -0.00004 0.00000 -0.00119 -0.00119 2.08690 A27 2.11056 -0.00001 0.00000 -0.00001 -0.00001 2.11056 A28 2.13317 0.00002 0.00000 0.00027 0.00027 2.13344 A29 2.07173 -0.00001 0.00000 -0.00012 -0.00012 2.07161 A30 2.07828 -0.00001 0.00000 -0.00014 -0.00014 2.07814 A31 2.07657 0.00029 0.00000 0.00498 0.00451 2.08108 A32 2.07788 -0.00028 0.00000 -0.00387 -0.00435 2.07353 A33 2.12868 0.00000 0.00000 -0.00059 -0.00107 2.12762 A34 2.11892 0.00012 0.00000 0.00184 0.00184 2.12076 A35 2.10853 -0.00016 0.00000 -0.00193 -0.00194 2.10660 A36 2.05572 0.00004 0.00000 0.00011 0.00011 2.05583 A37 2.12395 -0.00002 0.00000 -0.00019 -0.00019 2.12376 A38 2.08735 0.00003 0.00000 0.00181 0.00181 2.08916 A39 2.07185 -0.00001 0.00000 -0.00160 -0.00160 2.07025 A40 2.08783 0.00000 0.00000 -0.00007 -0.00007 2.08776 A41 2.08239 0.00004 0.00000 0.00107 0.00107 2.08346 A42 2.11296 -0.00004 0.00000 -0.00100 -0.00100 2.11197 A43 2.08409 0.00001 0.00000 0.00051 0.00051 2.08460 A44 2.17353 -0.00015 0.00000 -0.00297 -0.00298 2.17055 A45 2.02555 0.00013 0.00000 0.00249 0.00249 2.02803 A46 2.09548 -0.00001 0.00000 -0.00053 -0.00052 2.09496 A47 2.07717 0.00000 0.00000 0.00040 0.00040 2.07757 A48 2.11050 0.00000 0.00000 0.00014 0.00014 2.11064 A49 2.11924 -0.00002 0.00000 0.00019 0.00019 2.11943 A50 2.08652 -0.00001 0.00000 -0.00064 -0.00064 2.08587 A51 2.07742 0.00003 0.00000 0.00046 0.00045 2.07788 A52 2.06502 -0.00013 0.00000 -0.00243 -0.00243 2.06260 A53 1.84724 0.00004 0.00000 0.00091 0.00091 1.84815 A54 1.94114 -0.00004 0.00000 -0.00161 -0.00161 1.93953 A55 1.94102 -0.00002 0.00000 0.00060 0.00060 1.94162 A56 1.91017 0.00001 0.00000 0.00079 0.00079 1.91097 A57 1.91027 0.00001 0.00000 -0.00060 -0.00060 1.90967 A58 1.91275 0.00000 0.00000 -0.00006 -0.00006 1.91269 A59 1.88359 -0.00006 0.00000 -0.00145 -0.00145 1.88214 A60 1.82322 -0.00016 0.00000 -0.01854 -0.01854 1.80467 A61 3.13004 0.00017 0.00000 0.01527 0.01527 3.14531 A62 3.16661 0.00011 0.00000 -0.00827 -0.00826 3.15835 D1 -3.07701 0.00011 0.00000 0.02859 0.02859 -3.04842 D2 0.92956 0.00006 0.00000 0.02416 0.02416 0.95372 D3 -1.01280 0.00019 0.00000 0.02893 0.02893 -0.98387 D4 -0.99222 -0.00001 0.00000 0.02737 0.02737 -0.96485 D5 3.01435 -0.00006 0.00000 0.02294 0.02294 3.03729 D6 1.07199 0.00007 0.00000 0.02771 0.02771 1.09970 D7 1.06076 0.00000 0.00000 0.02740 0.02740 1.08816 D8 -1.21585 -0.00005 0.00000 0.02297 0.02297 -1.19288 D9 3.12497 0.00008 0.00000 0.02774 0.02774 -3.13047 D10 -1.22319 0.00010 0.00000 0.06394 0.06394 -1.15924 D11 1.91414 0.00008 0.00000 0.06820 0.06820 1.98234 D12 2.95282 0.00018 0.00000 0.06484 0.06484 3.01766 D13 -0.19304 0.00016 0.00000 0.06910 0.06910 -0.12394 D14 0.90070 0.00014 0.00000 0.06659 0.06659 0.96729 D15 -2.24516 0.00012 0.00000 0.07085 0.07085 -2.17431 D16 3.13075 -0.00011 0.00000 0.04682 0.04682 -3.10562 D17 0.96520 0.00002 0.00000 0.04545 0.04545 1.01065 D18 -1.08097 -0.00004 0.00000 0.04718 0.04718 -1.03379 D19 0.53278 -0.00017 0.00000 -0.00151 -0.00150 0.53127 D20 -2.69160 -0.00019 0.00000 -0.00307 -0.00306 -2.69466 D21 2.80583 -0.00005 0.00000 0.00449 0.00450 2.81032 D22 -0.41855 -0.00007 0.00000 0.00293 0.00293 -0.41562 D23 -1.54649 0.00007 0.00000 0.01147 0.01147 -1.53503 D24 1.51232 0.00005 0.00000 0.00991 0.00990 1.52222 D25 0.38146 0.00011 0.00000 0.41709 0.41714 0.79861 D26 2.59608 0.00021 0.00000 0.41627 0.41619 3.01227 D27 -1.65709 0.00022 0.00000 0.42265 0.42268 -1.23442 D28 3.05869 -0.00002 0.00000 -0.00100 -0.00100 3.05769 D29 -0.08708 -0.00003 0.00000 -0.00045 -0.00045 -0.08753 D30 -0.00259 -0.00000 0.00000 0.00046 0.00045 -0.00213 D31 3.13483 -0.00002 0.00000 0.00101 0.00101 3.13584 D32 -3.06241 0.00004 0.00000 0.00328 0.00328 -3.05913 D33 0.08403 0.00001 0.00000 0.00028 0.00028 0.08431 D34 0.00196 0.00002 0.00000 0.00186 0.00186 0.00383 D35 -3.13479 -0.00001 0.00000 -0.00114 -0.00114 -3.13592 D36 0.00167 -0.00000 0.00000 -0.00296 -0.00296 -0.00129 D37 3.13856 -0.00001 0.00000 -0.00105 -0.00105 3.13751 D38 -3.13579 0.00001 0.00000 -0.00351 -0.00351 -3.13930 D39 0.00110 0.00000 0.00000 -0.00160 -0.00160 -0.00050 D40 -0.00002 -0.00001 0.00000 0.00322 0.00322 0.00320 D41 3.13556 0.00000 0.00000 0.00242 0.00242 3.13798 D42 -3.13697 -0.00000 0.00000 0.00134 0.00134 -3.13563 D43 -0.00139 0.00001 0.00000 0.00054 0.00054 -0.00085 D44 -0.00059 0.00002 0.00000 -0.00097 -0.00097 -0.00156 D45 3.13393 0.00002 0.00000 0.00018 0.00018 3.13412 D46 -3.13617 0.00001 0.00000 -0.00020 -0.00020 -3.13637 D47 -0.00164 0.00000 0.00000 0.00096 0.00095 -0.00069 D48 -0.00471 0.00065 0.00000 0.02005 0.02004 0.01533 D49 -3.13609 -0.00065 0.00000 -0.03622 -0.03621 3.11089 D50 3.13088 0.00066 0.00000 0.01926 0.01925 -3.13306 D51 -0.00050 -0.00064 0.00000 -0.03701 -0.03700 -0.03750 D52 -0.00043 -0.00003 0.00000 -0.00161 -0.00161 -0.00204 D53 3.13630 0.00000 0.00000 0.00140 0.00140 3.13770 D54 -3.13486 -0.00002 0.00000 -0.00277 -0.00277 -3.13764 D55 0.00187 0.00001 0.00000 0.00024 0.00024 0.00211 D56 3.13100 0.00000 0.00000 0.00549 0.00549 3.13649 D57 -0.01918 0.00001 0.00000 0.00737 0.00738 -0.01181 D58 -0.00645 0.00002 0.00000 0.00136 0.00136 -0.00509 D59 3.12655 0.00003 0.00000 0.00324 0.00324 3.12979 D60 -3.12646 -0.00000 0.00000 -0.00633 -0.00632 -3.13278 D61 0.01819 -0.00004 0.00000 -0.01261 -0.01260 0.00559 D62 0.01102 -0.00002 0.00000 -0.00221 -0.00221 0.00881 D63 -3.12752 -0.00006 0.00000 -0.00849 -0.00849 -3.13601 D64 -0.00189 -0.00001 0.00000 -0.00023 -0.00023 -0.00212 D65 3.13902 -0.00000 0.00000 -0.00030 -0.00030 3.13872 D66 -3.13497 -0.00002 0.00000 -0.00211 -0.00211 -3.13708 D67 0.00595 -0.00001 0.00000 -0.00219 -0.00218 0.00377 D68 0.00590 -0.00001 0.00000 -0.00010 -0.00010 0.00580 D69 3.14096 0.00001 0.00000 0.00479 0.00479 -3.13744 D70 -3.13500 -0.00002 0.00000 -0.00003 -0.00003 -3.13503 D71 0.00005 -0.00000 0.00000 0.00486 0.00486 0.00491 D72 -0.00144 0.00001 0.00000 -0.00074 -0.00074 -0.00219 D73 3.13224 0.00001 0.00000 0.00121 0.00122 3.13346 D74 -3.13704 -0.00000 0.00000 -0.00521 -0.00522 3.14093 D75 -0.00336 -0.00000 0.00000 -0.00325 -0.00326 -0.00661 D76 0.00772 -0.00002 0.00000 -0.02585 -0.02585 -0.01812 D77 -3.14021 -0.00001 0.00000 -0.02111 -0.02111 3.12187 D78 -0.00722 0.00001 0.00000 0.00194 0.00194 -0.00528 D79 3.13133 0.00005 0.00000 0.00819 0.00819 3.13953 D80 -3.14075 0.00000 0.00000 -0.00006 -0.00006 -3.14081 D81 -0.00220 0.00005 0.00000 0.00619 0.00619 0.00399 D82 3.13594 0.00002 0.00000 -0.00799 -0.00799 3.12795 D83 -1.07424 0.00004 0.00000 -0.00736 -0.00736 -1.08160 D84 1.06289 -0.00000 0.00000 -0.00814 -0.00814 1.05475 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.612870 0.001800 NO RMS Displacement 0.084076 0.001200 NO Predicted change in Energy=-6.161625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021219 0.007026 0.060136 2 6 0 0.058894 -0.032764 1.572728 3 6 0 1.352875 -0.033126 2.237346 4 6 0 2.506026 0.596140 1.703656 5 6 0 3.689491 0.659745 2.404111 6 6 0 3.773976 0.092823 3.683126 7 6 0 2.656163 -0.540547 4.244859 8 6 0 1.481137 -0.598045 3.532477 9 1 0 0.622407 -1.092587 3.971992 10 1 0 2.731319 -0.981288 5.228579 11 7 0 4.997688 0.150935 4.412852 12 8 0 5.978815 0.723030 3.908180 13 8 0 5.035528 -0.331399 5.560115 14 1 0 4.557703 1.140884 1.977148 15 1 0 2.467361 1.039508 0.717375 16 1 0 -0.586110 -0.825822 1.960191 17 6 0 -1.388822 0.133011 -0.485612 18 6 0 -2.324026 -0.888941 -0.330643 19 6 0 -3.621271 -0.774644 -0.824991 20 6 0 -4.005394 0.390183 -1.492085 21 6 0 -3.079481 1.422064 -1.660019 22 6 0 -1.790736 1.286384 -1.163685 23 1 0 -1.083961 2.096863 -1.304730 24 1 0 -3.382261 2.319923 -2.185327 25 8 0 -5.252525 0.607259 -2.011287 26 6 0 -6.225322 -0.430201 -1.885104 27 1 0 -7.132150 -0.045754 -2.346050 28 1 0 -5.905990 -1.335415 -2.407929 29 1 0 -6.421889 -0.663244 -0.835729 30 1 0 -4.315446 -1.591441 -0.686119 31 1 0 -2.042032 -1.801768 0.180701 32 1 0 0.588163 0.872692 -0.298384 33 8 0 0.666164 -1.193451 -0.453311 34 1 0 0.664864 -1.140569 -1.418164 35 1 0 -0.538910 1.049270 1.970709 36 8 0 -1.178149 2.167223 2.396129 37 1 0 -1.972161 2.193491 1.847382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513584 0.000000 3 C 2.552482 1.454683 0.000000 4 C 3.036854 2.530043 1.417942 0.000000 5 C 4.401873 3.788404 2.442879 1.376689 0.000000 6 C 5.216954 4.274505 2.822743 2.404023 1.401577 7 C 4.975406 3.760842 2.446659 2.787886 2.428337 8 C 3.815052 2.486551 1.418784 2.412688 2.780661 9 H 4.107699 2.682767 2.159869 3.397818 3.864702 10 H 5.918970 4.626748 3.427330 3.868348 3.404219 11 N 6.613024 5.700152 4.248690 3.707604 2.450573 12 O 7.128328 6.408668 4.976222 4.115372 2.739933 13 O 7.450342 6.383990 4.969074 4.704358 3.571351 14 H 5.053738 4.666936 3.423000 2.140309 1.080548 15 H 2.735250 2.771662 2.168625 1.082044 2.117286 16 H 2.161641 1.093206 2.113017 3.413077 4.548048 17 C 1.517211 2.521930 3.867688 4.491907 5.866619 18 C 2.540795 3.167676 4.565806 5.447316 6.785256 19 C 3.829124 4.454555 5.888114 6.768817 8.119841 20 C 4.332414 5.107876 6.542086 7.256292 8.629268 21 C 3.817801 4.734614 6.078882 6.572241 7.932040 22 C 2.533314 3.556577 4.815643 5.211550 6.569227 23 H 2.729780 3.757818 4.798054 4.918391 6.213425 24 H 4.687779 5.612456 6.893358 7.264127 8.592369 25 O 5.697671 6.439407 7.879866 8.602096 9.972871 26 C 6.557011 7.183727 8.636048 9.495737 10.857664 27 H 7.547397 8.189512 9.643823 10.474092 11.839328 28 H 6.559367 7.288509 8.715827 9.560233 10.918317 29 H 6.539532 6.942530 8.383782 9.367081 10.699854 30 H 4.681737 5.163983 6.565429 7.551756 8.871098 31 H 2.746502 3.079123 4.345488 5.362293 6.622156 32 H 1.095144 2.145002 2.799146 2.786188 4.119109 33 O 1.456272 2.412634 3.009579 3.352646 4.554087 34 H 1.979047 3.246516 3.881049 4.018930 5.196084 35 H 2.247288 1.298675 2.195797 3.090029 4.268365 36 O 3.400264 2.654846 3.357504 4.064600 5.095731 37 H 3.456652 3.026026 4.020666 4.756717 5.892082 6 7 8 9 10 6 C 0.000000 7 C 1.402215 0.000000 8 C 2.399397 1.375311 0.000000 9 H 3.379501 2.124939 1.084048 0.000000 10 H 2.151575 1.080559 2.141633 2.457419 0.000000 11 N 1.425954 2.447265 3.701643 4.569878 2.661535 12 O 2.304153 3.570714 4.702712 5.656115 3.897998 13 O 2.300992 2.726723 4.100745 4.751544 2.416951 14 H 2.150121 3.403759 3.861112 4.945134 4.290815 15 H 3.376261 3.869801 3.402796 4.306067 4.950177 16 H 4.777318 3.976609 2.607197 2.361995 4.659599 17 C 6.635849 6.260427 4.991608 5.041564 7.132265 18 C 7.366128 6.771918 5.430247 5.218775 7.514652 19 C 8.704327 8.072444 6.712174 6.412561 8.777460 20 C 9.348253 8.840539 7.504988 7.312407 9.614133 21 C 8.791243 8.462685 7.200145 7.193538 9.327072 22 C 7.475440 7.236362 6.025792 6.152881 8.151832 23 H 7.245305 7.193219 6.102526 6.397505 8.167956 24 H 9.518952 9.273195 8.053599 8.099084 10.160702 25 O 10.684976 10.149097 8.805015 8.555930 10.894077 26 C 11.457081 10.792099 9.421670 9.035249 11.451183 27 H 12.462494 11.810841 10.442740 10.057170 12.471498 28 H 11.525735 10.872068 9.507985 9.131392 11.534503 29 H 11.177986 10.403771 9.030133 8.539358 10.984453 30 H 9.346968 8.603619 7.237663 6.806559 9.220241 31 H 7.048575 6.338855 5.009597 4.687863 6.995651 32 H 5.158491 5.187959 4.199520 4.701021 6.211093 33 O 5.331334 5.143849 4.111593 4.426669 6.049277 34 H 6.100082 6.032837 5.046730 5.390537 6.962385 35 H 4.737947 4.231756 3.038643 3.152989 5.042943 36 O 5.521145 5.044975 4.001224 4.043725 5.763665 37 H 6.387555 5.885936 4.749472 4.695110 6.605637 11 12 13 14 15 11 N 0.000000 12 O 1.242818 0.000000 13 O 1.245107 2.174971 0.000000 14 H 2.665753 2.433730 3.903023 0.000000 15 H 4.566034 4.755177 5.650398 2.442711 0.000000 16 H 6.176439 7.020815 6.693782 5.506999 3.787840 17 C 8.048775 8.598582 8.833956 6.514765 4.139935 18 C 8.785760 9.460615 9.443248 7.536862 5.270166 19 C 10.128087 10.807756 10.765975 8.855329 6.537697 20 C 10.769448 11.355971 11.488798 9.269615 6.870218 21 C 10.185096 10.655806 11.002651 8.463724 6.046966 22 C 8.858313 9.295543 9.717232 7.084398 4.661623 23 H 8.571104 8.885080 9.511609 6.596438 4.221232 24 H 10.884118 11.283202 11.742255 9.042089 6.654564 25 O 12.105563 12.696318 12.808249 10.603441 8.199334 26 C 12.882465 13.558504 13.499918 11.561096 9.192153 27 H 13.887203 14.546609 14.513491 12.520017 10.134741 28 H 12.946910 13.615396 13.572567 11.612486 9.247745 29 H 12.594333 13.349303 13.125904 11.476873 9.183151 30 H 10.759640 11.508092 11.315647 9.658746 7.409329 31 H 8.442855 9.197972 9.010656 7.446001 5.356817 32 H 6.493118 6.839350 7.453248 4.583364 2.142657 33 O 6.651994 7.135809 7.483032 5.147848 3.098536 34 H 7.378489 7.751195 8.273684 5.646891 3.544328 35 H 6.117595 6.807419 6.772329 5.097440 3.257085 36 O 6.802466 7.456147 7.407004 5.841997 4.168897 37 H 7.702757 8.344290 8.322690 6.615433 4.724188 16 17 18 19 20 16 H 0.000000 17 C 2.746937 0.000000 18 C 2.876154 1.393918 0.000000 19 C 4.119716 2.433689 1.392942 0.000000 20 C 5.008831 2.815239 2.410830 1.396205 0.000000 21 C 4.937187 2.428830 2.771046 2.411708 1.396530 22 C 3.958680 1.396992 2.389643 2.777302 2.411583 23 H 4.410176 2.149560 3.376630 3.861818 3.388602 24 H 5.907579 3.412537 3.854415 3.388803 2.143076 25 O 6.292996 4.181004 3.693140 2.444984 1.368221 26 C 6.836924 5.066312 4.224559 2.832589 2.399078 27 H 7.874190 6.039785 5.281182 3.895019 3.270459 28 H 6.902266 5.124098 4.164723 2.835506 2.725568 29 H 6.473015 5.107677 4.135037 2.802854 2.716609 30 H 4.636494 3.402803 2.141407 1.080890 2.161608 31 H 2.497751 2.148028 1.083627 2.135509 3.384916 32 H 3.060233 2.119116 3.403709 4.550864 4.770587 33 O 2.743781 2.446122 3.008157 4.323845 5.040873 34 H 3.616253 2.590229 3.190530 4.342431 4.915280 35 H 1.875715 2.755975 3.498503 4.543518 4.943871 36 O 3.082024 3.533672 4.253053 4.999904 5.125368 37 H 3.324171 3.166816 3.790645 4.320992 4.305577 21 22 23 24 25 21 C 0.000000 22 C 1.387667 0.000000 23 H 2.136277 1.084574 0.000000 24 H 1.083409 2.155204 2.471313 0.000000 25 O 2.347215 3.628171 4.482752 2.541928 0.000000 26 C 3.657577 4.809642 5.758166 3.966902 1.427788 27 H 4.364546 5.630567 6.500442 4.436658 2.017792 28 H 4.018982 5.035602 6.020759 4.447500 2.087660 29 H 4.024880 5.035493 6.027572 4.467666 2.088906 30 H 3.399604 3.857993 4.942546 4.291530 2.732851 31 H 3.854562 3.377456 4.280622 4.937878 4.573346 32 H 3.950629 2.564966 2.303764 4.628099 6.092465 33 O 4.725137 3.562383 3.822828 5.633242 6.379712 34 H 4.543754 3.461912 3.681334 5.379848 6.198564 35 H 4.446984 3.383449 3.481815 5.193442 6.186262 36 O 4.541218 3.717986 3.702726 5.086370 6.201560 37 H 3.758074 3.149966 3.276286 4.274004 5.307188 26 27 28 29 30 26 C 0.000000 27 H 1.087478 0.000000 28 H 1.093038 1.780597 0.000000 29 H 1.092765 1.779560 1.785996 0.000000 30 H 2.536468 3.616399 2.357967 2.306737 0.000000 31 H 4.862989 5.947887 4.674255 4.638159 2.442136 32 H 7.116093 8.039883 7.176345 7.196435 5.501606 33 O 7.079912 8.106378 6.858125 7.118136 5.002902 34 H 6.942429 7.927990 6.647835 7.126650 5.053975 35 H 7.027903 7.956401 7.325623 6.739306 5.319241 36 O 7.109819 7.926895 7.596047 6.778883 5.785365 37 H 6.237354 7.016023 6.784973 5.929595 5.122043 31 32 33 34 35 31 H 0.000000 32 H 3.781558 0.000000 33 O 2.847164 2.073411 0.000000 34 H 3.212606 2.304997 0.966302 0.000000 35 H 3.686722 2.539735 3.515377 4.210574 0.000000 36 O 4.626802 3.472185 4.776498 5.374665 1.356255 37 H 4.329526 3.592225 4.870865 5.360378 1.838114 36 37 36 O 0.000000 37 H 0.965540 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.670053 0.847984 -0.372847 2 6 0 0.182205 -0.376222 -0.116113 3 6 0 1.629776 -0.234864 -0.141786 4 6 0 2.305519 0.956726 0.224336 5 6 0 3.679315 1.025278 0.281406 6 6 0 4.447222 -0.106049 -0.026551 7 6 0 3.816400 -1.302805 -0.395394 8 6 0 2.443190 -1.355739 -0.449914 9 1 0 1.962952 -2.283482 -0.739439 10 1 0 4.415592 -2.168650 -0.638066 11 7 0 5.870737 -0.041395 0.026094 12 8 0 6.418023 1.022276 0.363258 13 8 0 6.527517 -1.070151 -0.220062 14 1 0 4.174405 1.944670 0.559233 15 1 0 1.735580 1.844562 0.464623 16 1 0 -0.145006 -1.217893 -0.732248 17 6 0 -2.151375 0.577436 -0.187325 18 6 0 -2.847180 -0.281052 -1.036948 19 6 0 -4.205795 -0.536654 -0.866298 20 6 0 -4.896961 0.075716 0.180927 21 6 0 -4.216049 0.942186 1.038764 22 6 0 -2.863376 1.186702 0.848743 23 1 0 -2.350720 1.863902 1.523193 24 1 0 -4.760453 1.419734 1.844585 25 8 0 -6.227540 -0.109208 0.440524 26 6 0 -6.970452 -0.967674 -0.425327 27 1 0 -7.984494 -0.981352 -0.032720 28 1 0 -6.980572 -0.582492 -1.448198 29 1 0 -6.565117 -1.982470 -0.419976 30 1 0 -4.709008 -1.206890 -1.548855 31 1 0 -2.327726 -0.761669 -1.857571 32 1 0 -0.393138 1.641643 0.329125 33 8 0 -0.399848 1.328991 -1.720567 34 1 0 -0.924545 2.128299 -1.860346 35 1 0 -0.110345 -0.765579 1.087785 36 8 0 -0.423030 -1.190890 2.337092 37 1 0 -1.387869 -1.156525 2.350225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0689564 0.0968048 0.0961562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.9927243223 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.21D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.94D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999336 0.036429 0.000565 0.000129 Ang= 4.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2270 704. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1632 1008. Error on total polarization charges = 0.02429 SCF Done: E(RB3LYP) = -1012.42285596 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048700 -0.000218133 -0.000188483 2 6 0.000454131 -0.000517014 -0.000140395 3 6 0.000003400 0.000087205 -0.000049046 4 6 0.000009710 -0.000055019 -0.000040322 5 6 0.000456638 -0.000269004 0.000341045 6 6 -0.000207021 -0.001560057 -0.001279454 7 6 -0.000062573 -0.000157964 -0.000154079 8 6 -0.000103230 0.000225062 0.000097056 9 1 0.000010551 -0.000006648 -0.000009164 10 1 -0.000040024 -0.000053599 -0.000050265 11 7 -0.002121034 0.005362409 0.004715968 12 8 0.000640260 -0.001931527 -0.001500754 13 8 0.001143505 -0.001602233 -0.002187219 14 1 0.000161891 0.000060357 0.000005104 15 1 0.000025491 -0.000015994 0.000019505 16 1 -0.000166538 0.000128556 -0.000040919 17 6 0.000080561 -0.000168903 -0.000146440 18 6 0.000115233 0.000033757 0.000024557 19 6 0.000041893 -0.000030715 -0.000150551 20 6 -0.001159638 -0.000137862 -0.000283951 21 6 -0.000141507 0.000129999 -0.000051258 22 6 -0.000400568 -0.000061767 -0.000150367 23 1 0.000068807 0.000057955 -0.000102565 24 1 -0.000012335 0.000033956 0.000041056 25 8 0.001055305 -0.000230450 0.000356595 26 6 0.000090807 0.000219961 -0.000018304 27 1 0.000117778 0.000037370 -0.000069161 28 1 -0.000008434 -0.000026222 0.000079400 29 1 -0.000120594 0.000073881 0.000010890 30 1 0.000118534 -0.000023981 0.000074843 31 1 0.000104684 -0.000092406 -0.000045901 32 1 -0.000040283 0.000104417 0.000114532 33 8 0.000296666 0.000323690 -0.000009588 34 1 -0.000291916 -0.000254297 -0.000043349 35 1 -0.000250877 0.000382432 0.000857284 36 8 -0.000407119 -0.000195366 -0.000145106 37 1 0.000489145 0.000348157 0.000118804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362409 RMS 0.000854250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671344 RMS 0.000479721 Search for a saddle point. Step number 33 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 21 24 26 27 28 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07995 -0.00126 0.00075 0.00233 0.00290 Eigenvalues --- 0.00358 0.00500 0.00815 0.01121 0.01260 Eigenvalues --- 0.01418 0.01619 0.01700 0.01740 0.01787 Eigenvalues --- 0.01884 0.01991 0.02015 0.02088 0.02151 Eigenvalues --- 0.02188 0.02343 0.02482 0.02537 0.02612 Eigenvalues --- 0.02686 0.02728 0.02755 0.02906 0.04576 Eigenvalues --- 0.04751 0.05552 0.05888 0.06177 0.07393 Eigenvalues --- 0.08157 0.08417 0.08495 0.08939 0.09521 Eigenvalues --- 0.10711 0.10730 0.11037 0.11100 0.11501 Eigenvalues --- 0.11811 0.11900 0.12517 0.12600 0.13906 Eigenvalues --- 0.14381 0.15234 0.15736 0.16384 0.16735 Eigenvalues --- 0.17168 0.17429 0.17502 0.17944 0.18277 Eigenvalues --- 0.19118 0.19339 0.19609 0.19757 0.20298 Eigenvalues --- 0.21018 0.21251 0.24566 0.24929 0.25552 Eigenvalues --- 0.27975 0.28623 0.29647 0.30646 0.31381 Eigenvalues --- 0.31673 0.32873 0.33156 0.33470 0.33596 Eigenvalues --- 0.33878 0.34684 0.35070 0.35266 0.35571 Eigenvalues --- 0.35806 0.36014 0.36045 0.36385 0.36539 Eigenvalues --- 0.37327 0.39442 0.41103 0.41195 0.42228 Eigenvalues --- 0.42677 0.43555 0.43644 0.44655 0.46051 Eigenvalues --- 0.49084 0.50660 0.51185 0.52587 0.55284 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69968 -0.65960 0.12316 -0.09057 0.08585 D19 D7 D1 D20 D4 1 0.06048 -0.05973 -0.05588 0.05557 -0.05377 RFO step: Lambda0=1.918217899D-06 Lambda=-1.26527299D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16445812 RMS(Int)= 0.00635165 Iteration 2 RMS(Cart)= 0.01328292 RMS(Int)= 0.00005604 Iteration 3 RMS(Cart)= 0.00007971 RMS(Int)= 0.00003463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86026 0.00056 0.00000 -0.00029 -0.00029 2.85997 R2 2.86711 0.00019 0.00000 -0.00195 -0.00195 2.86516 R3 2.06952 0.00002 0.00000 0.00235 0.00235 2.07188 R4 2.75196 -0.00004 0.00000 0.00527 0.00527 2.75723 R5 2.74895 -0.00012 0.00000 -0.00068 -0.00068 2.74827 R6 2.06586 -0.00001 0.00000 -0.00196 -0.00196 2.06390 R7 2.45414 0.00078 0.00000 0.00030 0.00030 2.45444 R8 2.67952 0.00002 0.00000 -0.00046 -0.00046 2.67906 R9 2.68111 -0.00001 0.00000 -0.00051 -0.00051 2.68060 R10 2.60156 -0.00003 0.00000 0.00005 0.00005 2.60161 R11 2.04477 -0.00003 0.00000 -0.00040 -0.00040 2.04437 R12 2.64860 -0.00049 0.00000 -0.00074 -0.00074 2.64786 R13 2.04194 0.00015 0.00000 0.00012 0.00012 2.04206 R14 2.64980 0.00003 0.00000 -0.00012 -0.00012 2.64968 R15 2.69466 0.00031 0.00000 0.00223 0.00223 2.69690 R16 2.59896 -0.00006 0.00000 0.00000 0.00001 2.59897 R17 2.04196 -0.00003 0.00000 0.00000 0.00000 2.04196 R18 2.04855 -0.00001 0.00000 0.00001 0.00001 2.04856 R19 2.34859 0.00023 0.00000 -0.00046 -0.00046 2.34812 R20 2.35291 -0.00136 0.00000 0.00379 0.00379 2.35670 R21 2.63412 -0.00007 0.00000 0.00211 0.00214 2.63626 R22 2.63993 0.00020 0.00000 0.00092 0.00095 2.64088 R23 2.63228 0.00010 0.00000 -0.00148 -0.00148 2.63080 R24 2.04776 0.00008 0.00000 0.00026 0.00026 2.04802 R25 2.63844 0.00012 0.00000 0.00128 0.00125 2.63969 R26 2.04259 -0.00005 0.00000 0.00048 0.00048 2.04306 R27 2.63906 -0.00004 0.00000 -0.00079 -0.00082 2.63824 R28 2.58556 -0.00116 0.00000 -0.00168 -0.00168 2.58389 R29 2.62231 -0.00007 0.00000 0.00033 0.00034 2.62265 R30 2.04735 0.00001 0.00000 -0.00020 -0.00020 2.04715 R31 2.04955 0.00010 0.00000 0.00075 0.00075 2.05030 R32 2.69813 -0.00028 0.00000 0.00616 0.00616 2.70429 R33 2.05504 -0.00006 0.00000 0.00011 0.00011 2.05515 R34 2.06554 -0.00002 0.00000 -0.00089 -0.00089 2.06465 R35 2.06503 0.00002 0.00000 -0.00026 -0.00026 2.06477 R36 1.82605 0.00003 0.00000 -0.00005 -0.00005 1.82599 R37 2.56295 0.00008 0.00000 0.00561 0.00561 2.56856 R38 1.82461 -0.00046 0.00000 -0.00080 -0.00080 1.82381 A1 1.96577 0.00043 0.00000 0.01228 0.01228 1.97806 A2 1.91246 -0.00011 0.00000 -0.00693 -0.00692 1.90554 A3 1.89616 -0.00010 0.00000 0.00679 0.00680 1.90295 A4 1.87311 0.00006 0.00000 -0.00219 -0.00219 1.87091 A5 1.93181 -0.00040 0.00000 -0.00845 -0.00852 1.92329 A6 1.88275 0.00011 0.00000 -0.00229 -0.00230 1.88045 A7 2.07000 -0.00007 0.00000 -0.00330 -0.00328 2.06672 A8 1.93754 -0.00021 0.00000 0.01656 0.01650 1.95404 A9 1.84719 0.00072 0.00000 0.00376 0.00368 1.85087 A10 1.94198 0.00018 0.00000 0.00058 0.00049 1.94247 A11 1.84384 -0.00052 0.00000 -0.01592 -0.01595 1.82788 A12 1.79694 -0.00007 0.00000 -0.00404 -0.00411 1.79283 A13 2.15477 0.00010 0.00000 -0.00125 -0.00124 2.15352 A14 2.09160 -0.00014 0.00000 0.00002 0.00002 2.09162 A15 2.03394 0.00005 0.00000 0.00108 0.00107 2.03501 A16 2.12717 -0.00005 0.00000 -0.00042 -0.00043 2.12675 A17 2.08961 0.00005 0.00000 -0.00148 -0.00148 2.08814 A18 2.06639 0.00001 0.00000 0.00190 0.00190 2.06829 A19 2.09144 -0.00005 0.00000 -0.00058 -0.00059 2.09085 A20 2.10627 0.00010 0.00000 0.00028 0.00028 2.10655 A21 2.08548 -0.00005 0.00000 0.00029 0.00029 2.08577 A22 2.09465 0.00026 0.00000 0.00101 0.00101 2.09566 A23 2.09698 -0.00123 0.00000 -0.00149 -0.00149 2.09550 A24 2.09153 0.00096 0.00000 0.00049 0.00049 2.09202 A25 2.08572 -0.00016 0.00000 -0.00039 -0.00039 2.08533 A26 2.08690 0.00014 0.00000 0.00014 0.00014 2.08704 A27 2.11056 0.00002 0.00000 0.00027 0.00027 2.11082 A28 2.13344 -0.00004 0.00000 -0.00072 -0.00072 2.13272 A29 2.07161 0.00002 0.00000 0.00059 0.00059 2.07220 A30 2.07814 0.00002 0.00000 0.00013 0.00013 2.07827 A31 2.08108 -0.00106 0.00000 -0.00153 -0.00154 2.07954 A32 2.07353 0.00125 0.00000 -0.00059 -0.00060 2.07293 A33 2.12762 0.00003 0.00000 0.00179 0.00178 2.12939 A34 2.12076 -0.00045 0.00000 0.00384 0.00360 2.12436 A35 2.10660 0.00054 0.00000 -0.00214 -0.00238 2.10422 A36 2.05583 -0.00009 0.00000 -0.00169 -0.00181 2.05402 A37 2.12376 0.00006 0.00000 0.00012 0.00018 2.12394 A38 2.08916 -0.00009 0.00000 0.00271 0.00269 2.09185 A39 2.07025 0.00003 0.00000 -0.00285 -0.00288 2.06737 A40 2.08776 -0.00004 0.00000 0.00092 0.00093 2.08868 A41 2.08346 -0.00012 0.00000 -0.00045 -0.00046 2.08300 A42 2.11197 0.00015 0.00000 -0.00047 -0.00047 2.11150 A43 2.08460 -0.00001 0.00000 -0.00038 -0.00040 2.08419 A44 2.17055 0.00069 0.00000 -0.00201 -0.00200 2.16856 A45 2.02803 -0.00069 0.00000 0.00239 0.00240 2.03044 A46 2.09496 0.00002 0.00000 -0.00041 -0.00041 2.09455 A47 2.07757 -0.00000 0.00000 0.00060 0.00060 2.07817 A48 2.11064 -0.00002 0.00000 -0.00017 -0.00018 2.11046 A49 2.11943 0.00005 0.00000 0.00139 0.00144 2.12088 A50 2.08587 0.00001 0.00000 -0.00064 -0.00067 2.08520 A51 2.07788 -0.00006 0.00000 -0.00074 -0.00077 2.07710 A52 2.06260 0.00064 0.00000 -0.00038 -0.00038 2.06222 A53 1.84815 -0.00020 0.00000 0.00076 0.00076 1.84891 A54 1.93953 0.00010 0.00000 -0.00174 -0.00174 1.93780 A55 1.94162 0.00006 0.00000 -0.00105 -0.00105 1.94057 A56 1.91097 0.00002 0.00000 0.00082 0.00082 1.91178 A57 1.90967 0.00000 0.00000 -0.00006 -0.00006 1.90961 A58 1.91269 0.00001 0.00000 0.00129 0.00129 1.91397 A59 1.88214 0.00016 0.00000 -0.00159 -0.00159 1.88055 A60 1.80467 0.00038 0.00000 0.04865 0.04865 1.85332 A61 3.14531 -0.00051 0.00000 -0.03398 -0.03398 3.11133 A62 3.15835 -0.00042 0.00000 -0.00719 -0.00716 3.15119 D1 -3.04842 -0.00033 0.00000 -0.12268 -0.12263 3.11213 D2 0.95372 -0.00031 0.00000 -0.13770 -0.13767 0.81605 D3 -0.98387 -0.00050 0.00000 -0.14243 -0.14240 -1.12628 D4 -0.96485 -0.00006 0.00000 -0.12226 -0.12225 -1.08710 D5 3.03729 -0.00004 0.00000 -0.13728 -0.13729 2.90000 D6 1.09970 -0.00023 0.00000 -0.14201 -0.14201 0.95768 D7 1.08816 -0.00005 0.00000 -0.12502 -0.12504 0.96313 D8 -1.19288 -0.00002 0.00000 -0.14004 -0.14008 -1.33296 D9 -3.13047 -0.00021 0.00000 -0.14477 -0.14481 3.00791 D10 -1.15924 0.00004 0.00000 0.16206 0.16207 -0.99717 D11 1.98234 0.00011 0.00000 0.19971 0.19974 2.18209 D12 3.01766 -0.00012 0.00000 0.16467 0.16466 -3.10086 D13 -0.12394 -0.00005 0.00000 0.20231 0.20234 0.07840 D14 0.96729 -0.00007 0.00000 0.17334 0.17330 1.14059 D15 -2.17431 0.00000 0.00000 0.21098 0.21097 -1.96333 D16 -3.10562 -0.00011 0.00000 -0.17403 -0.17404 3.00353 D17 1.01065 -0.00032 0.00000 -0.18851 -0.18849 0.82216 D18 -1.03379 -0.00023 0.00000 -0.17982 -0.17984 -1.21363 D19 0.53127 0.00016 0.00000 -0.04663 -0.04659 0.48469 D20 -2.69466 0.00019 0.00000 -0.04867 -0.04863 -2.74329 D21 2.81032 -0.00005 0.00000 -0.02439 -0.02440 2.78592 D22 -0.41562 -0.00001 0.00000 -0.02643 -0.02644 -0.44206 D23 -1.53503 -0.00033 0.00000 -0.03719 -0.03722 -1.57224 D24 1.52222 -0.00029 0.00000 -0.03923 -0.03926 1.48297 D25 0.79861 -0.00012 0.00000 -0.16886 -0.16876 0.62985 D26 3.01227 -0.00023 0.00000 -0.18362 -0.18372 2.82855 D27 -1.23442 -0.00027 0.00000 -0.19457 -0.19457 -1.42899 D28 3.05769 0.00002 0.00000 -0.01038 -0.01038 3.04731 D29 -0.08753 0.00001 0.00000 -0.01124 -0.01124 -0.09877 D30 -0.00213 -0.00001 0.00000 -0.00836 -0.00836 -0.01049 D31 3.13584 -0.00001 0.00000 -0.00922 -0.00922 3.12661 D32 -3.05913 -0.00007 0.00000 0.00473 0.00473 -3.05440 D33 0.08431 -0.00000 0.00000 0.00324 0.00324 0.08756 D34 0.00383 -0.00003 0.00000 0.00272 0.00272 0.00654 D35 -3.13592 0.00003 0.00000 0.00124 0.00124 -3.13469 D36 -0.00129 -0.00000 0.00000 0.00725 0.00725 0.00596 D37 3.13751 0.00001 0.00000 0.00358 0.00358 3.14110 D38 -3.13930 0.00000 0.00000 0.00811 0.00811 -3.13119 D39 -0.00050 0.00002 0.00000 0.00444 0.00444 0.00394 D40 0.00320 0.00005 0.00000 -0.00028 -0.00028 0.00292 D41 3.13798 -0.00001 0.00000 0.00133 0.00133 3.13931 D42 -3.13563 0.00004 0.00000 0.00335 0.00335 -3.13229 D43 -0.00085 -0.00003 0.00000 0.00495 0.00495 0.00410 D44 -0.00156 -0.00009 0.00000 -0.00520 -0.00520 -0.00676 D45 3.13412 -0.00007 0.00000 -0.00158 -0.00158 3.13253 D46 -3.13637 -0.00002 0.00000 -0.00679 -0.00680 3.14002 D47 -0.00069 0.00001 0.00000 -0.00317 -0.00318 -0.00386 D48 0.01533 -0.00250 0.00000 0.02640 0.02640 0.04173 D49 3.11089 0.00267 0.00000 0.01840 0.01840 3.12929 D50 -3.13306 -0.00257 0.00000 0.02800 0.02800 -3.10506 D51 -0.03750 0.00260 0.00000 0.02001 0.02001 -0.01750 D52 -0.00204 0.00008 0.00000 0.00389 0.00389 0.00185 D53 3.13770 0.00001 0.00000 0.00538 0.00538 -3.14010 D54 -3.13764 0.00005 0.00000 0.00022 0.00022 -3.13742 D55 0.00211 -0.00001 0.00000 0.00171 0.00171 0.00381 D56 3.13649 0.00004 0.00000 0.03035 0.03040 -3.11629 D57 -0.01181 -0.00001 0.00000 0.02819 0.02822 0.01642 D58 -0.00509 -0.00003 0.00000 -0.00624 -0.00624 -0.01133 D59 3.12979 -0.00008 0.00000 -0.00840 -0.00841 3.12138 D60 -3.13278 -0.00004 0.00000 -0.02913 -0.02906 3.12135 D61 0.00559 -0.00001 0.00000 -0.02206 -0.02200 -0.01641 D62 0.00881 0.00003 0.00000 0.00715 0.00713 0.01594 D63 -3.13601 0.00006 0.00000 0.01422 0.01419 -3.12182 D64 -0.00212 0.00001 0.00000 0.00165 0.00166 -0.00047 D65 3.13872 -0.00001 0.00000 0.00092 0.00092 3.13964 D66 -3.13708 0.00006 0.00000 0.00376 0.00378 -3.13330 D67 0.00377 0.00004 0.00000 0.00304 0.00305 0.00681 D68 0.00580 0.00001 0.00000 0.00226 0.00225 0.00805 D69 -3.13744 -0.00006 0.00000 0.00543 0.00542 -3.13202 D70 -3.13503 0.00003 0.00000 0.00299 0.00300 -3.13203 D71 0.00491 -0.00004 0.00000 0.00616 0.00616 0.01108 D72 -0.00219 -0.00000 0.00000 -0.00137 -0.00138 -0.00356 D73 3.13346 -0.00001 0.00000 0.00130 0.00131 3.13477 D74 3.14093 0.00006 0.00000 -0.00428 -0.00429 3.13663 D75 -0.00661 0.00005 0.00000 -0.00161 -0.00160 -0.00822 D76 -0.01812 0.00030 0.00000 -0.00768 -0.00768 -0.02580 D77 3.12187 0.00024 0.00000 -0.00460 -0.00460 3.11726 D78 -0.00528 -0.00002 0.00000 -0.00345 -0.00344 -0.00872 D79 3.13953 -0.00005 0.00000 -0.01049 -0.01047 3.12906 D80 -3.14081 -0.00001 0.00000 -0.00618 -0.00618 3.13619 D81 0.00399 -0.00004 0.00000 -0.01322 -0.01321 -0.00922 D82 3.12795 0.00017 0.00000 -0.00487 -0.00487 3.12308 D83 -1.08160 0.00013 0.00000 -0.00437 -0.00437 -1.08597 D84 1.05475 0.00026 0.00000 -0.00468 -0.00468 1.05006 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.675682 0.001800 NO RMS Displacement 0.165091 0.001200 NO Predicted change in Energy=-6.316865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011666 0.210707 0.092123 2 6 0 0.034540 0.077609 1.598980 3 6 0 1.333912 -0.006414 2.246767 4 6 0 2.512393 0.569810 1.709159 5 6 0 3.703300 0.566193 2.399859 6 6 0 3.770906 -0.025817 3.668036 7 6 0 2.629639 -0.615675 4.229821 8 6 0 1.445762 -0.600446 3.530042 9 1 0 0.567135 -1.057162 3.971173 10 1 0 2.692857 -1.077378 5.204728 11 7 0 5.003177 -0.035252 4.387853 12 8 0 5.996393 0.525520 3.894858 13 8 0 5.032862 -0.556889 5.520239 14 1 0 4.590543 1.010492 1.971934 15 1 0 2.486226 1.023934 0.727606 16 1 0 -0.640283 -0.701066 1.961070 17 6 0 -1.421472 0.247878 -0.464534 18 6 0 -2.331774 -0.781851 -0.225432 19 6 0 -3.616487 -0.761437 -0.761345 20 6 0 -4.015596 0.312830 -1.560029 21 6 0 -3.114640 1.347778 -1.817409 22 6 0 -1.836616 1.305691 -1.277969 23 1 0 -1.145758 2.112799 -1.498086 24 1 0 -3.427934 2.175024 -2.442759 25 8 0 -5.255425 0.433688 -2.123784 26 6 0 -6.199943 -0.619977 -1.910289 27 1 0 -7.109353 -0.314018 -2.422245 28 1 0 -5.840598 -1.560503 -2.334537 29 1 0 -6.409410 -0.752911 -0.846198 30 1 0 -4.290603 -1.580600 -0.552995 31 1 0 -2.040342 -1.628637 0.384949 32 1 0 0.477718 1.146698 -0.201974 33 8 0 0.737167 -0.889526 -0.505871 34 1 0 0.592107 -0.859881 -1.460734 35 1 0 -0.500665 1.162480 2.071816 36 8 0 -1.037744 2.292709 2.602493 37 1 0 -1.757176 2.551047 2.013312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.549552 1.454324 0.000000 4 C 3.019045 2.528668 1.417700 0.000000 5 C 4.387823 3.786809 2.442399 1.376713 0.000000 6 C 5.210657 4.272250 2.821227 2.403295 1.401185 7 C 4.977946 3.759855 2.445938 2.787985 2.428646 8 C 3.821172 2.486023 1.418514 2.413052 2.781158 9 H 4.121836 2.683033 2.159999 3.398202 3.865209 10 H 5.925566 4.626237 3.426839 3.868436 3.404352 11 N 6.607756 5.698939 4.248362 3.707493 2.450211 12 O 7.117350 6.404325 4.973719 4.113088 2.737691 13 O 7.449893 6.384520 4.969997 4.706012 3.572929 14 H 5.035243 4.665462 3.422758 2.140551 1.080612 15 H 2.702709 2.768680 2.167324 1.081832 2.118308 16 H 2.172430 1.092168 2.112253 3.408512 4.545899 17 C 1.516180 2.531215 3.874011 4.505982 5.879571 18 C 2.543406 3.109114 4.488912 5.388468 6.717998 19 C 3.829909 4.427767 5.841682 6.740829 8.083012 20 C 4.332608 5.141816 6.573496 7.305359 8.679071 21 C 3.816765 4.816884 6.175839 6.686211 8.054845 22 C 2.531123 3.645030 4.919109 5.327132 6.690586 23 H 2.726332 3.889334 4.966261 5.103852 6.410876 24 H 4.685622 5.720448 7.030328 7.423114 8.768910 25 O 5.697103 6.478387 7.919266 8.663082 10.036915 26 C 6.557016 7.188210 8.626503 9.508985 10.865477 27 H 7.548148 8.207242 9.653135 10.508456 11.871854 28 H 6.557615 7.257631 8.653158 9.521669 10.863855 29 H 6.537595 6.942129 8.371543 9.374328 10.702515 30 H 4.683403 5.107594 6.477029 7.484809 8.788091 31 H 2.753990 2.947928 4.181336 5.226289 6.470438 32 H 1.096389 2.140746 2.838850 2.850462 4.184603 33 O 1.459061 2.420626 2.951781 3.191778 4.400038 34 H 1.980420 3.248326 3.876112 3.972372 5.159204 35 H 2.250373 1.298832 2.182337 3.092135 4.258697 36 O 3.418995 2.657724 3.322237 4.045974 5.049695 37 H 3.494991 3.082176 4.018698 4.716676 5.822874 6 7 8 9 10 6 C 0.000000 7 C 1.402150 0.000000 8 C 2.399070 1.375314 0.000000 9 H 3.379306 2.125025 1.084053 0.000000 10 H 2.151602 1.080560 2.141794 2.457796 0.000000 11 N 1.427136 2.448581 3.702767 4.571257 2.662872 12 O 2.303956 3.570653 4.702035 5.655754 3.898511 13 O 2.303308 2.728391 4.102447 4.753167 2.417867 14 H 2.150001 3.404059 3.861667 4.945701 4.290847 15 H 3.376168 3.869677 3.402180 4.305183 4.950034 16 H 4.777895 3.980818 2.612160 2.371746 4.666128 17 C 6.641824 6.260526 4.989722 5.033208 7.129133 18 C 7.278282 6.670271 5.329754 5.107932 7.404113 19 C 8.644890 7.996691 6.638394 6.323517 8.689169 20 C 9.384933 8.862485 7.521259 7.312490 9.627978 21 C 8.909973 8.568599 7.293016 7.269587 9.429677 22 C 7.594747 7.346757 6.125711 6.238156 8.259571 23 H 7.445541 7.382893 6.273735 6.549462 8.357028 24 H 9.695814 9.434274 8.193321 8.218645 10.321156 25 O 10.734570 10.180555 8.828425 8.559985 10.916300 26 C 11.440654 10.754649 9.383730 8.976417 11.398007 27 H 12.472153 11.797836 10.426013 10.017810 12.443342 28 H 11.435347 10.757714 9.402449 9.004131 11.397096 29 H 11.160010 10.367701 8.993245 8.483621 10.934819 30 H 9.231597 8.467358 7.108993 6.658806 9.064950 31 H 6.864277 6.133340 4.806424 4.470629 6.777708 32 H 5.215061 5.232354 4.232915 4.720186 6.251863 33 O 5.231737 5.107174 4.107831 4.483407 6.039119 34 H 6.091364 6.049264 5.069900 5.435546 6.992056 35 H 4.712355 4.197336 3.003816 3.110397 5.003068 36 O 5.443718 4.955461 3.924092 3.958606 5.660963 37 H 6.319654 5.846810 4.742488 4.717501 6.569125 11 12 13 14 15 11 N 0.000000 12 O 1.242573 0.000000 13 O 1.247111 2.177582 0.000000 14 H 2.664678 2.430894 3.904202 0.000000 15 H 4.566654 4.754070 5.652760 2.444726 0.000000 16 H 6.179096 7.020650 6.698735 5.503735 3.777846 17 C 8.056173 8.608490 8.838755 6.531637 4.158552 18 C 8.697202 9.383197 9.343512 7.480601 5.232806 19 C 10.066786 10.758436 10.691650 8.829829 6.530514 20 C 10.809104 11.403550 11.522205 9.328833 6.929114 21 C 10.311013 10.785037 11.128820 8.593179 6.160493 22 C 8.982340 9.419280 9.842488 7.208148 4.773749 23 H 8.778827 9.089203 9.724169 6.794209 4.396662 24 H 11.073672 11.476245 11.935567 9.227222 6.808341 25 O 12.159780 12.760717 12.855396 10.679453 8.271153 26 C 12.865395 13.555903 13.468208 11.582948 9.225533 27 H 13.898508 14.572961 14.511217 12.567844 10.187581 28 H 12.849295 13.537770 13.451279 11.574300 9.240781 29 H 12.576067 13.342262 13.095631 11.491320 9.206866 30 H 10.638347 11.403571 11.174040 9.589775 7.372173 31 H 8.256711 9.030446 8.806252 7.311099 5.257695 32 H 6.553113 6.901135 7.509679 4.654005 2.216595 33 O 6.548065 7.002016 7.407945 4.959647 2.870888 34 H 7.371806 7.733564 8.279257 5.591869 3.453299 35 H 6.090227 6.777977 6.742980 5.094456 3.278355 36 O 6.715626 7.366970 7.313393 5.806832 4.188479 37 H 7.617726 8.231696 8.249995 6.532118 4.689517 16 17 18 19 20 16 H 0.000000 17 C 2.719247 0.000000 18 C 2.765585 1.395049 0.000000 19 C 4.033977 2.434112 1.392158 0.000000 20 C 4.981853 2.816702 2.411376 1.396866 0.000000 21 C 4.959547 2.430405 2.771749 2.411620 1.396096 22 C 3.993703 1.397494 2.389738 2.776303 2.411075 23 H 4.487661 2.149925 3.377170 3.861155 3.388170 24 H 5.952865 3.413672 3.855025 3.389028 2.142971 25 O 6.266836 4.181727 3.691749 2.443498 1.367334 26 C 6.775235 5.067264 4.222283 2.830959 2.400871 27 H 7.823817 6.041552 5.279215 3.893441 3.272260 28 H 6.799570 5.127946 4.167310 2.839034 2.727613 29 H 6.416095 5.101645 4.124719 2.794225 2.715825 30 H 4.518732 3.403391 2.140632 1.081143 2.162134 31 H 2.303196 2.150798 1.083764 2.133133 3.384356 32 H 3.056619 2.117484 3.407800 4.551526 4.767549 33 O 2.831728 2.440311 3.083608 4.363023 5.014545 34 H 3.640433 2.504805 3.175081 4.267446 4.755632 35 H 1.872047 2.849114 3.522887 4.629967 5.125129 36 O 3.087408 3.706107 4.373167 5.224282 5.487633 37 H 3.438955 3.399559 4.055902 4.704073 4.783183 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 H 2.136286 1.084970 0.000000 24 H 1.083306 2.155173 2.470750 0.000000 25 O 2.347848 3.628230 4.483334 2.544351 0.000000 26 C 3.660572 4.811096 5.760448 3.972353 1.431050 27 H 4.368653 5.633345 6.504458 4.443939 2.021185 28 H 4.019499 5.036197 6.019495 4.448238 2.088933 29 H 4.026371 5.033361 6.028540 4.473367 2.090915 30 H 3.399563 3.857242 4.942109 4.291866 2.730497 31 H 3.855327 3.378917 4.283041 4.938541 4.569867 32 H 3.943995 2.557183 2.291055 4.618733 6.088569 33 O 4.643498 3.469794 3.680197 5.521871 6.346629 34 H 4.329082 3.259111 3.443602 5.131837 6.025495 35 H 4.689699 3.609201 3.750127 5.474992 6.382942 36 O 4.974125 4.082938 4.105944 5.584033 6.601703 37 H 4.238512 3.519908 3.591073 4.773824 5.816917 26 27 28 29 30 26 C 0.000000 27 H 1.087537 0.000000 28 H 1.092567 1.780774 0.000000 29 H 1.092629 1.779458 1.786311 0.000000 30 H 2.531920 3.611603 2.361521 2.293552 0.000000 31 H 4.856726 5.941669 4.673563 4.622919 2.438385 32 H 7.115521 8.039088 7.197075 7.173290 5.504385 33 O 7.082975 8.097627 6.860118 7.155980 5.075261 34 H 6.811138 7.780421 6.529479 7.029249 5.018394 35 H 7.177470 8.127200 7.439454 6.862711 5.364490 36 O 7.449647 8.301051 7.892333 7.072769 5.961603 37 H 6.722218 7.518547 7.244513 6.382493 5.484039 31 32 33 34 35 31 H 0.000000 32 H 3.793098 0.000000 33 O 3.009053 2.075060 0.000000 34 H 3.305649 2.371481 0.966274 0.000000 35 H 3.606447 2.475400 3.519578 4.214619 0.000000 36 O 4.615155 3.387477 4.789452 5.394910 1.359223 37 H 4.494609 3.445931 4.940199 5.405789 1.873595 36 37 36 O 0.000000 37 H 0.965119 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.684719 0.827752 -0.228501 2 6 0 0.177883 -0.383155 0.054503 3 6 0 1.621184 -0.246980 -0.061239 4 6 0 2.308010 0.976757 0.140286 5 6 0 3.682819 1.048479 0.130497 6 6 0 4.438946 -0.110301 -0.090456 7 6 0 3.796667 -1.338204 -0.304369 8 6 0 2.422648 -1.395348 -0.287264 9 1 0 1.932919 -2.348337 -0.452027 10 1 0 4.387445 -2.225288 -0.482335 11 7 0 5.864376 -0.041977 -0.104555 12 8 0 6.420503 1.045148 0.125379 13 8 0 6.513743 -1.090385 -0.290155 14 1 0 4.187131 1.991502 0.285730 15 1 0 1.744747 1.885925 0.303100 16 1 0 -0.180114 -1.271340 -0.470660 17 6 0 -2.170236 0.546965 -0.113612 18 6 0 -2.789467 -0.447245 -0.871412 19 6 0 -4.158634 -0.684788 -0.787379 20 6 0 -4.942487 0.085530 0.074838 21 6 0 -4.341127 1.091022 0.834073 22 6 0 -2.975365 1.315315 0.731607 23 1 0 -2.526827 2.108683 1.320284 24 1 0 -4.955360 1.689274 1.496163 25 8 0 -6.290512 -0.074294 0.238816 26 6 0 -6.952080 -1.073749 -0.543053 27 1 0 -7.997324 -1.043104 -0.244285 28 1 0 -6.870521 -0.854215 -1.610225 29 1 0 -6.545304 -2.067289 -0.339953 30 1 0 -4.599411 -1.464025 -1.393495 31 1 0 -2.201473 -1.051319 -1.552515 32 1 0 -0.447004 1.616389 0.495109 33 8 0 -0.369573 1.335833 -1.559439 34 1 0 -1.012506 2.025332 -1.771363 35 1 0 -0.026355 -0.686083 1.300891 36 8 0 -0.201180 -1.021132 2.606520 37 1 0 -1.128769 -0.845941 2.807374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0509535 0.0966054 0.0955742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.6265319047 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.17D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999239 0.038961 -0.000709 -0.001670 Ang= 4.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2716. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1793 76. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2716. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1589 968. Error on total polarization charges = 0.02439 SCF Done: E(RB3LYP) = -1012.42234655 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041017 0.000279891 -0.000048637 2 6 0.000086150 0.000026883 0.000458306 3 6 0.000074838 0.000581513 0.000158776 4 6 0.000030420 0.000561733 0.000099613 5 6 0.000345444 -0.000320862 0.000110526 6 6 0.000477981 -0.001801699 -0.000840460 7 6 -0.000043842 -0.000221011 -0.000132630 8 6 0.000020479 -0.000061098 0.000003993 9 1 0.000000997 -0.000017258 -0.000018785 10 1 -0.000051009 -0.000005333 -0.000027686 11 7 -0.003052399 0.005476738 0.006454521 12 8 0.000833324 -0.002643672 -0.001162253 13 8 0.001408570 -0.000767107 -0.004408132 14 1 0.000112102 0.000030673 0.000024982 15 1 -0.000056767 -0.000022212 0.000076991 16 1 0.000329696 -0.000448694 -0.000240634 17 6 -0.000004693 -0.000201037 -0.000121281 18 6 0.000150968 0.000103719 -0.000097927 19 6 0.000059217 -0.000229187 -0.000169122 20 6 -0.001402307 -0.000570336 0.000209019 21 6 -0.000183760 0.000206135 -0.000124368 22 6 -0.000160638 0.000284516 0.000036200 23 1 -0.000198027 0.000124603 0.000393857 24 1 0.000019041 0.000013585 -0.000065789 25 8 0.000038186 -0.001041433 0.000399452 26 6 0.000915481 0.001327821 -0.000084523 27 1 0.000357279 0.000191300 -0.000123093 28 1 0.000037202 -0.000144971 0.000043131 29 1 -0.000102656 0.000107466 -0.000080516 30 1 0.000278561 0.000139997 0.000073295 31 1 -0.000029194 0.000110837 -0.000009828 32 1 0.000460138 -0.000444139 -0.000371648 33 8 -0.000992341 -0.000906455 -0.000202445 34 1 0.000475297 0.000311761 0.000087344 35 1 -0.000232719 0.000109627 -0.000146724 36 8 -0.000034886 0.000413639 0.000118542 37 1 0.000074887 -0.000555933 -0.000272065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454521 RMS 0.001075583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649078 RMS 0.000635705 Search for a saddle point. Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 24 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07994 -0.00111 0.00141 0.00282 0.00352 Eigenvalues --- 0.00394 0.00520 0.00815 0.01123 0.01260 Eigenvalues --- 0.01418 0.01618 0.01700 0.01739 0.01787 Eigenvalues --- 0.01885 0.01991 0.02019 0.02088 0.02151 Eigenvalues --- 0.02189 0.02344 0.02492 0.02538 0.02612 Eigenvalues --- 0.02686 0.02729 0.02755 0.02906 0.04574 Eigenvalues --- 0.04754 0.05545 0.05881 0.06178 0.07394 Eigenvalues --- 0.08167 0.08417 0.08496 0.09013 0.09661 Eigenvalues --- 0.10712 0.10732 0.11037 0.11102 0.11509 Eigenvalues --- 0.11811 0.11900 0.12517 0.12600 0.13909 Eigenvalues --- 0.14381 0.15233 0.15740 0.16388 0.16736 Eigenvalues --- 0.17168 0.17431 0.17503 0.17945 0.18277 Eigenvalues --- 0.19122 0.19339 0.19611 0.19757 0.20298 Eigenvalues --- 0.21020 0.21253 0.24569 0.24930 0.25594 Eigenvalues --- 0.27976 0.28638 0.29651 0.30688 0.31382 Eigenvalues --- 0.31675 0.32876 0.33160 0.33470 0.33608 Eigenvalues --- 0.33880 0.34684 0.35071 0.35287 0.35572 Eigenvalues --- 0.35806 0.36014 0.36046 0.36386 0.36541 Eigenvalues --- 0.37327 0.39442 0.41103 0.41196 0.42230 Eigenvalues --- 0.42679 0.43556 0.43644 0.44656 0.46052 Eigenvalues --- 0.49084 0.50661 0.51185 0.52587 0.55311 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69968 -0.65957 0.12315 -0.09047 0.08585 D19 D7 D1 D20 D4 1 0.06050 -0.06023 -0.05647 0.05564 -0.05434 RFO step: Lambda0=1.410732775D-07 Lambda=-1.88152963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15546435 RMS(Int)= 0.02418637 Iteration 2 RMS(Cart)= 0.02424241 RMS(Int)= 0.00232867 Iteration 3 RMS(Cart)= 0.00231781 RMS(Int)= 0.00020258 Iteration 4 RMS(Cart)= 0.00001191 RMS(Int)= 0.00020246 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 0.00022 0.00000 0.00146 0.00146 2.86143 R2 2.86516 0.00012 0.00000 0.00128 0.00128 2.86645 R3 2.07188 -0.00007 0.00000 -0.00172 -0.00172 2.07016 R4 2.75723 0.00023 0.00000 -0.00250 -0.00250 2.75473 R5 2.74827 0.00020 0.00000 -0.00020 -0.00020 2.74807 R6 2.06390 0.00004 0.00000 0.00121 0.00121 2.06511 R7 2.45444 -0.00006 0.00000 0.00524 0.00524 2.45968 R8 2.67906 0.00013 0.00000 0.00127 0.00127 2.68033 R9 2.68060 0.00006 0.00000 0.00138 0.00138 2.68198 R10 2.60161 0.00007 0.00000 0.00003 0.00003 2.60164 R11 2.04437 -0.00008 0.00000 0.00016 0.00016 2.04452 R12 2.64786 -0.00019 0.00000 0.00018 0.00018 2.64803 R13 2.04206 0.00010 0.00000 0.00010 0.00010 2.04216 R14 2.64968 0.00003 0.00000 0.00021 0.00021 2.64989 R15 2.69690 -0.00027 0.00000 -0.00249 -0.00249 2.69441 R16 2.59897 -0.00003 0.00000 -0.00034 -0.00034 2.59862 R17 2.04196 -0.00003 0.00000 0.00021 0.00021 2.04218 R18 2.04856 -0.00000 0.00000 -0.00005 -0.00005 2.04851 R19 2.34812 -0.00006 0.00000 0.00338 0.00338 2.35150 R20 2.35670 -0.00365 0.00000 -0.01493 -0.01493 2.34177 R21 2.63626 -0.00016 0.00000 -0.00220 -0.00218 2.63408 R22 2.64088 0.00007 0.00000 0.00035 0.00037 2.64125 R23 2.63080 0.00015 0.00000 0.00155 0.00155 2.63235 R24 2.04802 -0.00010 0.00000 -0.00040 -0.00040 2.04762 R25 2.63969 0.00016 0.00000 -0.00096 -0.00097 2.63872 R26 2.04306 -0.00027 0.00000 -0.00062 -0.00062 2.04245 R27 2.63824 -0.00000 0.00000 0.00138 0.00137 2.63960 R28 2.58389 -0.00115 0.00000 -0.00408 -0.00408 2.57981 R29 2.62265 -0.00019 0.00000 -0.00117 -0.00117 2.62148 R30 2.04715 0.00004 0.00000 0.00018 0.00018 2.04734 R31 2.05030 -0.00011 0.00000 -0.00049 -0.00049 2.04981 R32 2.70429 -0.00193 0.00000 -0.01352 -0.01352 2.69077 R33 2.05515 -0.00019 0.00000 -0.00050 -0.00050 2.05465 R34 2.06465 0.00012 0.00000 0.00101 0.00101 2.06567 R35 2.06477 -0.00007 0.00000 0.00041 0.00041 2.06518 R36 1.82599 -0.00015 0.00000 -0.00014 -0.00014 1.82586 R37 2.56856 -0.00019 0.00000 -0.01011 -0.01011 2.55845 R38 1.82381 -0.00004 0.00000 0.00063 0.00063 1.82444 A1 1.97806 -0.00055 0.00000 -0.00537 -0.00537 1.97269 A2 1.90554 0.00001 0.00000 0.00275 0.00275 1.90829 A3 1.90295 0.00045 0.00000 -0.00394 -0.00394 1.89902 A4 1.87091 0.00006 0.00000 -0.00024 -0.00024 1.87067 A5 1.92329 0.00013 0.00000 0.00570 0.00569 1.92897 A6 1.88045 -0.00009 0.00000 0.00152 0.00152 1.88197 A7 2.06672 0.00076 0.00000 0.00674 0.00691 2.07363 A8 1.95404 -0.00028 0.00000 -0.01331 -0.01347 1.94057 A9 1.85087 -0.00081 0.00000 -0.01362 -0.01374 1.83714 A10 1.94247 -0.00015 0.00000 0.00186 0.00187 1.94435 A11 1.82788 0.00011 0.00000 0.01665 0.01666 1.84454 A12 1.79283 0.00030 0.00000 0.00266 0.00250 1.79533 A13 2.15352 0.00020 0.00000 0.00287 0.00287 2.15640 A14 2.09162 -0.00020 0.00000 -0.00165 -0.00164 2.08998 A15 2.03501 -0.00001 0.00000 -0.00100 -0.00101 2.03401 A16 2.12675 -0.00008 0.00000 -0.00008 -0.00009 2.12666 A17 2.08814 -0.00001 0.00000 0.00094 0.00095 2.08909 A18 2.06829 0.00010 0.00000 -0.00088 -0.00087 2.06742 A19 2.09085 0.00001 0.00000 0.00067 0.00065 2.09150 A20 2.10655 0.00007 0.00000 0.00055 0.00055 2.10710 A21 2.08577 -0.00008 0.00000 -0.00120 -0.00120 2.08457 A22 2.09566 0.00014 0.00000 -0.00018 -0.00019 2.09547 A23 2.09550 -0.00086 0.00000 -0.00222 -0.00221 2.09328 A24 2.09202 0.00072 0.00000 0.00240 0.00241 2.09442 A25 2.08533 -0.00011 0.00000 -0.00015 -0.00017 2.08516 A26 2.08704 0.00011 0.00000 0.00080 0.00080 2.08783 A27 2.11082 0.00000 0.00000 -0.00066 -0.00066 2.11016 A28 2.13272 0.00005 0.00000 0.00086 0.00085 2.13357 A29 2.07220 -0.00004 0.00000 -0.00087 -0.00087 2.07133 A30 2.07827 -0.00001 0.00000 0.00001 0.00001 2.07828 A31 2.07954 -0.00025 0.00000 -0.00119 -0.00274 2.07681 A32 2.07293 0.00129 0.00000 0.00923 0.00768 2.08061 A33 2.12939 -0.00074 0.00000 -0.00308 -0.00463 2.12476 A34 2.12436 0.00032 0.00000 0.00042 0.00026 2.12462 A35 2.10422 -0.00028 0.00000 -0.00064 -0.00080 2.10342 A36 2.05402 -0.00004 0.00000 0.00118 0.00111 2.05513 A37 2.12394 0.00007 0.00000 0.00015 0.00019 2.12412 A38 2.09185 -0.00005 0.00000 -0.00188 -0.00190 2.08994 A39 2.06737 -0.00002 0.00000 0.00175 0.00173 2.06910 A40 2.08868 -0.00010 0.00000 -0.00085 -0.00084 2.08784 A41 2.08300 -0.00013 0.00000 -0.00014 -0.00014 2.08286 A42 2.11150 0.00023 0.00000 0.00099 0.00099 2.11248 A43 2.08419 -0.00002 0.00000 0.00021 0.00019 2.08438 A44 2.16856 0.00136 0.00000 0.00599 0.00598 2.17453 A45 2.03044 -0.00134 0.00000 -0.00619 -0.00620 2.02424 A46 2.09455 0.00004 0.00000 0.00042 0.00043 2.09498 A47 2.07817 -0.00000 0.00000 -0.00091 -0.00091 2.07725 A48 2.11046 -0.00003 0.00000 0.00048 0.00047 2.11094 A49 2.12088 0.00006 0.00000 -0.00102 -0.00099 2.11988 A50 2.08520 -0.00006 0.00000 0.00022 0.00019 2.08539 A51 2.07710 -0.00000 0.00000 0.00083 0.00080 2.07790 A52 2.06222 0.00098 0.00000 0.00482 0.00482 2.06704 A53 1.84891 -0.00061 0.00000 -0.00283 -0.00282 1.84609 A54 1.93780 0.00019 0.00000 0.00491 0.00491 1.94270 A55 1.94057 0.00009 0.00000 -0.00014 -0.00015 1.94042 A56 1.91178 0.00012 0.00000 -0.00249 -0.00249 1.90929 A57 1.90961 0.00014 0.00000 0.00200 0.00200 1.91162 A58 1.91397 0.00005 0.00000 -0.00152 -0.00152 1.91245 A59 1.88055 0.00004 0.00000 0.00079 0.00079 1.88135 A60 1.85332 -0.00112 0.00000 -0.03307 -0.03307 1.82025 A61 3.11133 0.00123 0.00000 0.04369 0.04373 3.15506 A62 3.15119 -0.00025 0.00000 0.01645 0.01650 3.16769 D1 3.11213 0.00072 0.00000 0.12743 0.12744 -3.04361 D2 0.81605 0.00048 0.00000 0.13210 0.13213 0.94817 D3 -1.12628 0.00070 0.00000 0.14260 0.14259 -0.98369 D4 -1.08710 0.00044 0.00000 0.12558 0.12558 -0.96152 D5 2.90000 0.00021 0.00000 0.13025 0.13027 3.03027 D6 0.95768 0.00042 0.00000 0.14075 0.14073 1.09841 D7 0.96313 0.00060 0.00000 0.12672 0.12671 1.08984 D8 -1.33296 0.00036 0.00000 0.13139 0.13140 -1.20156 D9 3.00791 0.00058 0.00000 0.14189 0.14186 -3.13342 D10 -0.99717 -0.00040 0.00000 -0.09439 -0.09439 -1.09156 D11 2.18209 -0.00061 0.00000 -0.12554 -0.12553 2.05656 D12 -3.10086 -0.00012 0.00000 -0.09436 -0.09437 3.08795 D13 0.07840 -0.00033 0.00000 -0.12552 -0.12551 -0.04711 D14 1.14059 -0.00011 0.00000 -0.09909 -0.09910 1.04149 D15 -1.96333 -0.00032 0.00000 -0.13024 -0.13024 -2.09357 D16 3.00353 0.00015 0.00000 0.02939 0.02938 3.03291 D17 0.82216 0.00045 0.00000 0.03503 0.03504 0.85720 D18 -1.21363 0.00036 0.00000 0.03135 0.03135 -1.18228 D19 0.48469 -0.00004 0.00000 0.03781 0.03787 0.52256 D20 -2.74329 -0.00005 0.00000 0.04099 0.04106 -2.70223 D21 2.78592 0.00013 0.00000 0.02639 0.02636 2.81228 D22 -0.44206 0.00013 0.00000 0.02957 0.02954 -0.41251 D23 -1.57224 0.00047 0.00000 0.03879 0.03875 -1.53350 D24 1.48297 0.00046 0.00000 0.04197 0.04193 1.52490 D25 0.62985 -0.00037 0.00000 -0.39121 -0.39089 0.23896 D26 2.82855 0.00019 0.00000 -0.37403 -0.37420 2.45435 D27 -1.42899 0.00038 0.00000 -0.36110 -0.36126 -1.79024 D28 3.04731 0.00008 0.00000 0.01358 0.01358 3.06090 D29 -0.09877 0.00001 0.00000 0.01019 0.01018 -0.08858 D30 -0.01049 0.00010 0.00000 0.01053 0.01053 0.00004 D31 3.12661 0.00002 0.00000 0.00714 0.00713 3.13375 D32 -3.05440 -0.00006 0.00000 -0.00775 -0.00775 -3.06215 D33 0.08756 -0.00001 0.00000 -0.00358 -0.00358 0.08398 D34 0.00654 -0.00005 0.00000 -0.00459 -0.00459 0.00195 D35 -3.13469 -0.00000 0.00000 -0.00042 -0.00042 -3.13510 D36 0.00596 -0.00011 0.00000 -0.00675 -0.00675 -0.00079 D37 3.14110 -0.00005 0.00000 -0.00528 -0.00529 3.13581 D38 -3.13119 -0.00004 0.00000 -0.00340 -0.00340 -3.13459 D39 0.00394 0.00002 0.00000 -0.00193 -0.00193 0.00201 D40 0.00292 0.00008 0.00000 -0.00329 -0.00329 -0.00037 D41 3.13931 -0.00000 0.00000 -0.00284 -0.00284 3.13647 D42 -3.13229 0.00002 0.00000 -0.00475 -0.00475 -3.13704 D43 0.00410 -0.00007 0.00000 -0.00429 -0.00429 -0.00019 D44 -0.00676 -0.00004 0.00000 0.00906 0.00906 0.00229 D45 3.13253 -0.00004 0.00000 0.00261 0.00261 3.13514 D46 3.14002 0.00006 0.00000 0.00862 0.00861 -3.13455 D47 -0.00386 0.00005 0.00000 0.00217 0.00216 -0.00170 D48 0.04173 -0.00305 0.00000 -0.06799 -0.06796 -0.02623 D49 3.12929 0.00298 0.00000 0.03344 0.03341 -3.12049 D50 -3.10506 -0.00314 0.00000 -0.06754 -0.06751 3.11062 D51 -0.01750 0.00289 0.00000 0.03389 0.03386 0.01636 D52 0.00185 0.00002 0.00000 -0.00498 -0.00498 -0.00313 D53 -3.14010 -0.00003 0.00000 -0.00917 -0.00917 3.13391 D54 -3.13742 0.00003 0.00000 0.00156 0.00156 -3.13586 D55 0.00381 -0.00002 0.00000 -0.00263 -0.00264 0.00118 D56 -3.11629 -0.00009 0.00000 -0.02371 -0.02372 -3.14001 D57 0.01642 -0.00009 0.00000 -0.02171 -0.02173 -0.00531 D58 -0.01133 0.00011 0.00000 0.00655 0.00656 -0.00477 D59 3.12138 0.00011 0.00000 0.00855 0.00855 3.12993 D60 3.12135 0.00008 0.00000 0.02282 0.02282 -3.13902 D61 -0.01641 -0.00007 0.00000 0.01278 0.01278 -0.00363 D62 0.01594 -0.00013 0.00000 -0.00710 -0.00710 0.00884 D63 -3.12182 -0.00028 0.00000 -0.01713 -0.01713 -3.13896 D64 -0.00047 -0.00004 0.00000 -0.00175 -0.00176 -0.00222 D65 3.13964 -0.00003 0.00000 -0.00006 -0.00007 3.13958 D66 -3.13330 -0.00004 0.00000 -0.00370 -0.00371 -3.13700 D67 0.00681 -0.00003 0.00000 -0.00201 -0.00202 0.00479 D68 0.00805 -0.00001 0.00000 -0.00272 -0.00272 0.00533 D69 -3.13202 -0.00009 0.00000 -0.01330 -0.01333 3.13783 D70 -3.13203 -0.00002 0.00000 -0.00444 -0.00444 -3.13647 D71 0.01108 -0.00010 0.00000 -0.01502 -0.01505 -0.00397 D72 -0.00356 -0.00001 0.00000 0.00219 0.00219 -0.00137 D73 3.13477 0.00003 0.00000 0.00052 0.00053 3.13530 D74 3.13663 0.00007 0.00000 0.01196 0.01192 -3.13463 D75 -0.00822 0.00011 0.00000 0.01029 0.01026 0.00204 D76 -0.02580 0.00038 0.00000 0.08011 0.08011 0.05431 D77 3.11726 0.00030 0.00000 0.06982 0.06982 -3.09610 D78 -0.00872 0.00008 0.00000 0.00285 0.00284 -0.00588 D79 3.12906 0.00024 0.00000 0.01283 0.01283 -3.14130 D80 3.13619 0.00004 0.00000 0.00455 0.00454 3.14073 D81 -0.00922 0.00019 0.00000 0.01454 0.01453 0.00531 D82 3.12308 0.00023 0.00000 0.00410 0.00411 3.12719 D83 -1.08597 0.00011 0.00000 0.00207 0.00207 -1.08391 D84 1.05006 0.00037 0.00000 0.00347 0.00347 1.05353 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.649805 0.001800 NO RMS Displacement 0.154991 0.001200 NO Predicted change in Energy=-1.591547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020002 0.032061 0.064223 2 6 0 0.060105 -0.062380 1.574945 3 6 0 1.351070 -0.045202 2.244167 4 6 0 2.488886 0.631756 1.735369 5 6 0 3.667861 0.703818 2.442618 6 6 0 3.763245 0.097657 3.702401 7 6 0 2.660195 -0.580134 4.241120 8 6 0 1.489644 -0.646027 3.522468 9 1 0 0.643202 -1.177768 3.941875 10 1 0 2.743446 -1.050184 5.210644 11 7 0 4.985160 0.165582 4.434023 12 8 0 5.962264 0.743065 3.923913 13 8 0 5.061665 -0.394453 5.536813 14 1 0 4.525494 1.219904 2.035239 15 1 0 2.442027 1.102013 0.762127 16 1 0 -0.565442 -0.882418 1.936139 17 6 0 -1.389355 0.138820 -0.486391 18 6 0 -2.325037 -0.878892 -0.308342 19 6 0 -3.618580 -0.781022 -0.815846 20 6 0 -3.998887 0.362976 -1.520422 21 6 0 -3.072618 1.390910 -1.711416 22 6 0 -1.787921 1.271440 -1.201829 23 1 0 -1.081525 2.079421 -1.359214 24 1 0 -3.372959 2.272986 -2.264138 25 8 0 -5.235179 0.563417 -2.063662 26 6 0 -6.237115 -0.425974 -1.852238 27 1 0 -7.128263 -0.055948 -2.353333 28 1 0 -5.946797 -1.385000 -2.289112 29 1 0 -6.444507 -0.556563 -0.787228 30 1 0 -4.312734 -1.594075 -0.656917 31 1 0 -2.047196 -1.776130 0.231892 32 1 0 0.561938 0.928012 -0.257727 33 8 0 0.701568 -1.127717 -0.497369 34 1 0 0.582203 -1.104832 -1.455895 35 1 0 -0.571212 0.993102 2.001062 36 8 0 -1.257559 2.069794 2.451218 37 1 0 -1.713936 2.405432 1.669450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514202 0.000000 3 C 2.555360 1.454216 0.000000 4 C 3.041011 2.531114 1.418370 0.000000 5 C 4.406233 3.788908 2.442936 1.376727 0.000000 6 C 5.220393 4.273749 2.822312 2.403844 1.401279 7 C 4.979143 3.759924 2.446995 2.788693 2.428690 8 C 3.818260 2.485372 1.419242 2.413491 2.780789 9 H 4.109531 2.680756 2.160092 3.398469 3.864803 10 H 5.922334 4.625406 3.427635 3.869270 3.404854 11 N 6.615570 5.699339 4.248119 3.705595 2.447584 12 O 7.121321 6.403271 4.970516 4.106881 2.731312 13 O 7.453155 6.389232 4.973129 4.703538 3.566922 14 H 5.059182 4.668600 3.423611 2.140937 1.080665 15 H 2.738260 2.773092 2.168578 1.081914 2.117848 16 H 2.164044 1.092809 2.113961 3.414960 4.549013 17 C 1.516859 2.527948 3.872950 4.496661 5.871435 18 C 2.543196 3.146801 4.552373 5.443589 6.781414 19 C 3.830784 4.445789 5.882391 6.767996 8.118778 20 C 4.332676 5.122269 6.554447 7.263857 8.637181 21 C 3.816237 4.767198 6.105577 6.586879 7.947462 22 C 2.531311 3.592318 4.843728 5.227562 6.585571 23 H 2.726026 3.807876 4.838997 4.941661 6.237217 24 H 4.685637 5.654946 6.929304 7.283606 8.613303 25 O 5.694485 6.455316 7.893445 8.608048 9.979499 26 C 6.560041 7.178632 8.631689 9.493830 10.854988 27 H 7.546524 8.191706 9.645528 10.472821 11.837850 28 H 6.568785 7.263823 8.695087 9.561616 10.917604 29 H 6.546856 6.937870 8.379848 9.358478 10.690204 30 H 4.683692 5.142860 6.549349 7.545819 8.864385 31 H 2.751541 3.030090 4.312027 5.351112 6.610547 32 H 1.095479 2.142755 2.798097 2.788069 4.121758 33 O 1.457739 2.416796 3.018230 3.357881 4.560366 34 H 1.979736 3.247350 3.924848 4.103089 5.290643 35 H 2.241535 1.301607 2.198258 3.092792 4.271814 36 O 3.388549 2.655233 3.364673 4.076303 5.111334 37 H 3.349057 3.040765 3.966127 4.562235 5.697107 6 7 8 9 10 6 C 0.000000 7 C 1.402262 0.000000 8 C 2.398896 1.375133 0.000000 9 H 3.379160 2.124847 1.084027 0.000000 10 H 2.152283 1.080672 2.141331 2.457047 0.000000 11 N 1.425820 2.449239 3.702469 4.571586 2.665803 12 O 2.302457 3.571434 4.700539 5.655294 3.902846 13 O 2.300682 2.735025 4.108553 4.762376 2.431154 14 H 2.149393 3.403732 3.861338 4.945329 4.290942 15 H 3.376323 3.870479 3.403258 4.306271 4.950970 16 H 4.776794 3.976059 2.606857 2.360303 4.658247 17 C 6.640554 6.266188 4.997557 5.047200 7.137925 18 C 7.355737 6.755693 5.411203 5.192698 7.495202 19 C 8.699308 8.064506 6.703219 6.399695 8.767348 20 C 9.359432 8.855969 7.521490 7.332092 9.631372 21 C 8.815381 8.496049 7.235807 7.236375 9.364852 22 C 7.499645 7.269096 6.061196 6.194083 8.187981 23 H 7.281423 7.241370 6.153844 6.456431 8.221183 24 H 9.552855 9.319743 8.102491 8.157931 10.214021 25 O 10.697478 10.168329 8.825580 8.582165 10.916853 26 C 11.451436 10.784938 9.414812 9.026389 11.442220 27 H 12.462763 11.814207 10.447084 10.063985 12.476093 28 H 11.505712 10.833838 9.466847 9.071727 11.483848 29 H 11.170629 10.400982 9.029520 8.543180 10.983469 30 H 9.332044 8.581409 7.213435 6.773736 9.193137 31 H 7.022587 6.297924 4.961277 4.621715 6.947318 32 H 5.159503 5.188142 4.198585 4.698678 6.210903 33 O 5.339800 5.156485 4.124582 4.439910 6.062729 34 H 6.178432 6.086817 5.081147 5.398607 7.008330 35 H 4.741718 4.234964 3.041143 3.155033 5.046126 36 O 5.537441 5.057140 4.008789 4.047420 5.775529 37 H 6.281578 5.887284 4.796666 4.853796 6.659549 11 12 13 14 15 11 N 0.000000 12 O 1.244359 0.000000 13 O 1.239209 2.169440 0.000000 14 H 2.660273 2.420491 3.892898 0.000000 15 H 4.563688 4.745293 5.647968 2.444493 0.000000 16 H 6.176319 7.014584 6.698306 5.508830 3.789610 17 C 8.052679 8.594312 8.841891 6.520184 4.143190 18 C 8.776100 9.445744 9.432067 7.538374 5.272076 19 C 10.123315 10.797256 10.763473 8.857670 6.539631 20 C 10.779958 11.358248 11.509643 9.275889 6.873251 21 C 10.207627 10.667977 11.040422 8.473368 6.050883 22 C 8.880337 9.306868 9.751991 7.095102 4.666722 23 H 8.604013 8.905742 9.561068 6.610577 4.227390 24 H 10.916257 11.303939 11.794615 9.054235 6.659093 25 O 12.117488 12.699058 12.833929 10.606729 8.198455 26 C 12.876586 13.548263 13.500426 11.560931 9.192233 27 H 13.887127 14.539744 14.524577 12.517884 10.131013 28 H 12.927201 13.599856 13.542988 11.625593 9.266480 29 H 12.586510 13.334611 13.130566 11.465734 9.171797 30 H 10.745459 11.490075 11.299590 9.658181 7.410086 31 H 8.419156 9.172177 8.977034 7.445034 5.358916 32 H 6.492974 6.832558 7.454741 4.588319 2.145953 33 O 6.658859 7.121972 7.480607 5.152459 3.096324 34 H 7.462648 7.829567 8.334758 5.756905 3.639881 35 H 6.121875 6.815144 6.793831 5.101864 3.259820 36 O 6.821223 7.486982 7.451577 5.859954 4.180498 37 H 7.585360 8.171299 8.288825 6.361585 4.449063 16 17 18 19 20 16 H 0.000000 17 C 2.755070 0.000000 18 C 2.851995 1.393893 0.000000 19 C 4.111611 2.433946 1.392979 0.000000 20 C 5.028654 2.815870 2.411048 1.396350 0.000000 21 C 4.975802 2.429360 2.771191 2.411931 1.396819 22 C 3.997549 1.397689 2.389715 2.777209 2.411468 23 H 4.460738 2.150003 3.376725 3.861869 3.388684 24 H 5.956597 3.413170 3.854557 3.388930 2.143137 25 O 6.316272 4.178328 3.691928 2.444986 1.365175 26 C 6.835789 5.068067 4.230024 2.838467 2.396290 27 H 7.883733 6.038085 5.284904 3.899677 3.265307 28 H 6.860343 5.132456 4.158935 2.820620 2.727757 29 H 6.487396 5.111616 4.159719 2.834972 2.713703 30 H 4.612222 3.402668 2.141012 1.080816 2.161987 31 H 2.428739 2.148423 1.083552 2.134769 3.384594 32 H 3.059688 2.117228 3.406183 4.550716 4.766003 33 O 2.754532 2.444626 3.042693 4.345722 5.036178 34 H 3.587820 2.524609 3.133683 4.261583 4.810926 35 H 1.876653 2.754375 3.451610 4.513196 4.954480 36 O 3.075694 3.517894 4.177251 4.937133 5.118792 37 H 3.492867 3.144922 3.882253 4.467421 4.423563 21 22 23 24 25 21 C 0.000000 22 C 1.387227 0.000000 23 H 2.136012 1.084712 0.000000 24 H 1.083403 2.154980 2.471240 0.000000 25 O 2.342113 3.623208 4.477428 2.535878 0.000000 26 C 3.651704 4.806201 5.753276 3.956948 1.423893 27 H 4.353587 5.622026 6.489308 4.419751 2.012782 28 H 4.037365 5.053227 6.044651 4.472821 2.086518 29 H 4.002051 5.019689 6.003096 4.429675 2.084734 30 H 3.399999 3.857821 4.942521 4.291910 2.735801 31 H 3.854618 3.377937 4.281287 4.937930 4.572339 32 H 3.941761 2.555603 2.289101 4.617147 6.082836 33 O 4.697007 3.528424 3.769341 5.593570 6.368530 34 H 4.433028 3.365814 3.593996 5.263669 6.082300 35 H 4.494194 3.437494 3.568188 5.261162 6.201548 36 O 4.591606 3.776693 3.814508 5.172116 6.202804 37 H 3.782265 3.087986 3.111114 4.271184 5.452366 26 27 28 29 30 26 C 0.000000 27 H 1.087273 0.000000 28 H 1.093103 1.779429 0.000000 29 H 1.092846 1.780681 1.785967 0.000000 30 H 2.548822 3.629169 2.319037 2.374419 0.000000 31 H 4.870517 5.954801 4.659971 4.675712 2.440448 32 H 7.113568 8.031123 7.200012 7.181546 5.502972 33 O 7.104466 8.117854 6.890377 7.174721 5.038469 34 H 6.864476 7.833061 6.587912 7.079715 4.983787 35 H 6.997439 7.940793 7.277217 6.683683 5.268523 36 O 7.038790 7.878303 7.509679 6.655052 5.693728 37 H 6.393613 7.180259 6.924933 6.098113 5.306768 31 32 33 34 35 31 H 0.000000 32 H 3.789418 0.000000 33 O 2.916842 2.074355 0.000000 34 H 3.195780 2.359761 0.966201 0.000000 35 H 3.602380 2.527923 3.515679 4.205026 0.000000 36 O 4.509996 3.457257 4.770370 5.359899 1.353876 37 H 4.434309 3.328120 4.797177 5.230869 1.846743 36 37 36 O 0.000000 37 H 0.965450 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.668879 0.821858 -0.405914 2 6 0 0.187366 -0.390793 -0.107370 3 6 0 1.634507 -0.248858 -0.126909 4 6 0 2.308489 0.956044 0.198255 5 6 0 3.682065 1.026444 0.259158 6 6 0 4.450958 -0.115167 -0.003730 7 6 0 3.822430 -1.326132 -0.327543 8 6 0 2.449683 -1.381167 -0.386933 9 1 0 1.970709 -2.318796 -0.644905 10 1 0 4.422446 -2.200695 -0.534845 11 7 0 5.873845 -0.043182 0.052596 12 8 0 6.412830 1.048681 0.309032 13 8 0 6.541216 -1.055222 -0.204369 14 1 0 4.177059 1.955469 0.503554 15 1 0 1.736980 1.852527 0.398841 16 1 0 -0.136374 -1.256196 -0.690895 17 6 0 -2.151488 0.562105 -0.218130 18 6 0 -2.833990 -0.379208 -0.986933 19 6 0 -4.195926 -0.615949 -0.815250 20 6 0 -4.904701 0.100897 0.150961 21 6 0 -4.237196 1.050795 0.927642 22 6 0 -2.881428 1.274625 0.737399 23 1 0 -2.378886 2.015804 1.349531 24 1 0 -4.794804 1.607370 1.671323 25 8 0 -6.238618 -0.046022 0.401530 26 6 0 -6.958699 -1.039608 -0.320786 27 1 0 -7.981055 -0.988694 0.045760 28 1 0 -6.947578 -0.836186 -1.394737 29 1 0 -6.552433 -2.036551 -0.132730 30 1 0 -4.687330 -1.353566 -1.433802 31 1 0 -2.301971 -0.942181 -1.744629 32 1 0 -0.394350 1.635969 0.273741 33 8 0 -0.396278 1.265937 -1.767342 34 1 0 -1.018142 1.975173 -1.976657 35 1 0 -0.116224 -0.732928 1.111218 36 8 0 -0.453019 -1.116259 2.365254 37 1 0 -1.263161 -0.626494 2.554709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0705251 0.0967949 0.0959339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.8938241832 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.01D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 -0.008478 0.001079 0.001350 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1986 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 6.86D-15 for 2889 2885. Error on total polarization charges = 0.02425 SCF Done: E(RB3LYP) = -1012.42268928 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325644 -0.000137711 0.000111878 2 6 0.000019973 0.000058849 -0.000558139 3 6 -0.000161326 -0.000161080 -0.000089247 4 6 -0.000090848 -0.000493840 -0.000010271 5 6 -0.000116014 0.000210379 0.000134847 6 6 -0.001336864 0.001712983 0.000429269 7 6 0.000126445 0.000164120 0.000094079 8 6 -0.000028315 0.000039234 -0.000132396 9 1 0.000005764 -0.000000253 0.000010917 10 1 0.000013606 0.000009235 0.000021930 11 7 0.003652305 -0.004451571 -0.006375365 12 8 -0.000924408 0.002616746 0.000519183 13 8 -0.001467521 -0.000046333 0.005135509 14 1 -0.000034812 0.000023745 0.000009005 15 1 0.000073716 0.000075345 -0.000056605 16 1 0.000034300 -0.000029775 0.000014009 17 6 0.000160884 0.000339431 0.000038031 18 6 0.000077156 -0.000174295 -0.000204647 19 6 -0.000123602 0.000080858 0.000138627 20 6 0.000554905 0.000303496 -0.000326277 21 6 0.000068903 -0.000100259 0.000031617 22 6 -0.000158818 -0.000029045 0.000191633 23 1 0.000103881 -0.000002478 -0.000205176 24 1 -0.000004718 -0.000002131 0.000059468 25 8 0.000953119 0.001395234 -0.000021812 26 6 -0.000976346 -0.001313180 -0.000110655 27 1 -0.000281278 -0.000181670 0.000078784 28 1 -0.000086916 0.000001279 -0.000005476 29 1 -0.000062978 -0.000101136 0.000127176 30 1 -0.000081322 -0.000059689 0.000052465 31 1 0.000003740 -0.000141039 0.000038132 32 1 0.000058946 -0.000081596 -0.000216333 33 8 -0.000457117 -0.000169039 0.000433546 34 1 0.000366724 0.000176214 -0.000121791 35 1 -0.000634256 0.000606383 0.000631975 36 8 0.000530608 0.000328815 -0.000236565 37 1 -0.000103160 -0.000466225 0.000368677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375365 RMS 0.001062975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499634 RMS 0.000603438 Search for a saddle point. Step number 35 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 26 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07994 -0.00034 0.00185 0.00290 0.00344 Eigenvalues --- 0.00429 0.00519 0.00816 0.01135 0.01260 Eigenvalues --- 0.01419 0.01619 0.01700 0.01740 0.01787 Eigenvalues --- 0.01885 0.01991 0.02020 0.02088 0.02151 Eigenvalues --- 0.02190 0.02344 0.02506 0.02538 0.02612 Eigenvalues --- 0.02686 0.02730 0.02755 0.02906 0.04579 Eigenvalues --- 0.04760 0.05594 0.05885 0.06184 0.07397 Eigenvalues --- 0.08174 0.08417 0.08495 0.09093 0.09847 Eigenvalues --- 0.10712 0.10734 0.11038 0.11104 0.11510 Eigenvalues --- 0.11811 0.11900 0.12517 0.12601 0.13909 Eigenvalues --- 0.14382 0.15241 0.15741 0.16389 0.16735 Eigenvalues --- 0.17168 0.17431 0.17511 0.17949 0.18278 Eigenvalues --- 0.19128 0.19340 0.19615 0.19757 0.20301 Eigenvalues --- 0.21022 0.21253 0.24576 0.24947 0.25615 Eigenvalues --- 0.27978 0.28652 0.29656 0.30703 0.31383 Eigenvalues --- 0.31678 0.32878 0.33163 0.33470 0.33611 Eigenvalues --- 0.33881 0.34688 0.35072 0.35299 0.35572 Eigenvalues --- 0.35806 0.36014 0.36048 0.36387 0.36542 Eigenvalues --- 0.37328 0.39442 0.41104 0.41197 0.42241 Eigenvalues --- 0.42681 0.43556 0.43645 0.44657 0.46053 Eigenvalues --- 0.49088 0.50662 0.51185 0.52591 0.55372 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69974 -0.65941 0.12293 -0.09027 0.08586 D7 D19 D1 D4 D20 1 -0.06292 0.05970 -0.05924 -0.05722 0.05472 RFO step: Lambda0=1.228137582D-05 Lambda=-7.32638448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05648650 RMS(Int)= 0.02890483 Iteration 2 RMS(Cart)= 0.02530543 RMS(Int)= 0.00417585 Iteration 3 RMS(Cart)= 0.00412764 RMS(Int)= 0.00007963 Iteration 4 RMS(Cart)= 0.00007473 RMS(Int)= 0.00002398 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86143 -0.00010 0.00000 -0.00051 -0.00051 2.86092 R2 2.86645 -0.00010 0.00000 0.00046 0.00046 2.86691 R3 2.07016 0.00003 0.00000 -0.00008 -0.00008 2.07008 R4 2.75473 -0.00017 0.00000 -0.00218 -0.00218 2.75255 R5 2.74807 -0.00040 0.00000 0.00078 0.00078 2.74885 R6 2.06511 0.00001 0.00000 0.00063 0.00063 2.06574 R7 2.45968 0.00073 0.00000 -0.00161 -0.00161 2.45807 R8 2.68033 -0.00016 0.00000 -0.00081 -0.00081 2.67952 R9 2.68198 -0.00014 0.00000 -0.00053 -0.00053 2.68145 R10 2.60164 -0.00009 0.00000 0.00021 0.00021 2.60184 R11 2.04452 0.00008 0.00000 0.00006 0.00006 2.04458 R12 2.64803 -0.00014 0.00000 -0.00008 -0.00008 2.64796 R13 2.04216 -0.00002 0.00000 -0.00010 -0.00010 2.04206 R14 2.64989 -0.00013 0.00000 -0.00007 -0.00007 2.64982 R15 2.69441 0.00062 0.00000 0.00096 0.00096 2.69537 R16 2.59862 0.00001 0.00000 0.00017 0.00017 2.59880 R17 2.04218 0.00002 0.00000 -0.00007 -0.00007 2.04210 R18 2.04851 -0.00000 0.00000 0.00001 0.00001 2.04853 R19 2.35150 0.00028 0.00000 -0.00159 -0.00159 2.34991 R20 2.34177 0.00450 0.00000 0.00456 0.00456 2.34632 R21 2.63408 0.00010 0.00000 0.00000 0.00000 2.63408 R22 2.64125 0.00006 0.00000 -0.00079 -0.00079 2.64046 R23 2.63235 -0.00011 0.00000 0.00011 0.00011 2.63246 R24 2.04762 0.00014 0.00000 0.00025 0.00025 2.04787 R25 2.63872 -0.00003 0.00000 -0.00014 -0.00014 2.63858 R26 2.04245 0.00010 0.00000 0.00015 0.00015 2.04260 R27 2.63960 0.00003 0.00000 -0.00015 -0.00015 2.63945 R28 2.57981 0.00035 0.00000 0.00192 0.00192 2.58172 R29 2.62148 0.00013 0.00000 0.00037 0.00037 2.62185 R30 2.04734 -0.00003 0.00000 0.00001 0.00001 2.04735 R31 2.04981 0.00010 0.00000 0.00001 0.00001 2.04982 R32 2.69077 0.00212 0.00000 0.00399 0.00399 2.69476 R33 2.05465 0.00013 0.00000 0.00020 0.00020 2.05485 R34 2.06567 -0.00002 0.00000 -0.00037 -0.00037 2.06530 R35 2.06518 0.00015 0.00000 0.00012 0.00012 2.06530 R36 1.82586 0.00008 0.00000 0.00025 0.00025 1.82611 R37 2.55845 -0.00028 0.00000 0.00423 0.00423 2.56268 R38 1.82444 -0.00041 0.00000 -0.00018 -0.00018 1.82426 A1 1.97269 0.00037 0.00000 -0.00495 -0.00495 1.96773 A2 1.90829 -0.00001 0.00000 0.00298 0.00298 1.91127 A3 1.89902 -0.00039 0.00000 -0.00245 -0.00246 1.89656 A4 1.87067 0.00003 0.00000 0.00298 0.00299 1.87366 A5 1.92897 -0.00007 0.00000 0.00091 0.00089 1.92986 A6 1.88197 0.00006 0.00000 0.00092 0.00092 1.88289 A7 2.07363 -0.00077 0.00000 -0.00249 -0.00246 2.07118 A8 1.94057 0.00018 0.00000 -0.00246 -0.00251 1.93805 A9 1.83714 0.00100 0.00000 0.01460 0.01460 1.85174 A10 1.94435 0.00020 0.00000 -0.00112 -0.00113 1.94321 A11 1.84454 -0.00031 0.00000 -0.00466 -0.00467 1.83987 A12 1.79533 -0.00019 0.00000 -0.00290 -0.00290 1.79243 A13 2.15640 -0.00017 0.00000 -0.00053 -0.00053 2.15587 A14 2.08998 0.00014 0.00000 0.00029 0.00029 2.09027 A15 2.03401 0.00003 0.00000 0.00028 0.00028 2.03429 A16 2.12666 0.00005 0.00000 0.00015 0.00015 2.12680 A17 2.08909 0.00007 0.00000 0.00028 0.00028 2.08937 A18 2.06742 -0.00011 0.00000 -0.00042 -0.00042 2.06699 A19 2.09150 -0.00007 0.00000 -0.00021 -0.00021 2.09129 A20 2.10710 0.00002 0.00000 -0.00037 -0.00037 2.10673 A21 2.08457 0.00005 0.00000 0.00057 0.00057 2.08514 A22 2.09547 0.00006 0.00000 -0.00011 -0.00011 2.09536 A23 2.09328 0.00025 0.00000 0.00152 0.00152 2.09480 A24 2.09442 -0.00031 0.00000 -0.00141 -0.00141 2.09302 A25 2.08516 -0.00001 0.00000 0.00014 0.00014 2.08530 A26 2.08783 -0.00001 0.00000 -0.00035 -0.00035 2.08749 A27 2.11016 0.00002 0.00000 0.00022 0.00022 2.11038 A28 2.13357 -0.00006 0.00000 -0.00025 -0.00025 2.13332 A29 2.07133 0.00004 0.00000 0.00021 0.00021 2.07154 A30 2.07828 0.00002 0.00000 0.00004 0.00004 2.07832 A31 2.07681 -0.00015 0.00000 0.00185 0.00168 2.07849 A32 2.08061 -0.00091 0.00000 -0.00243 -0.00260 2.07801 A33 2.12476 0.00129 0.00000 0.00201 0.00184 2.12660 A34 2.12462 -0.00059 0.00000 -0.00452 -0.00452 2.12010 A35 2.10342 0.00059 0.00000 0.00398 0.00397 2.10739 A36 2.05513 -0.00000 0.00000 0.00056 0.00056 2.05569 A37 2.12412 0.00001 0.00000 -0.00024 -0.00024 2.12388 A38 2.08994 0.00004 0.00000 -0.00145 -0.00145 2.08849 A39 2.06910 -0.00005 0.00000 0.00169 0.00169 2.07079 A40 2.08784 0.00004 0.00000 -0.00010 -0.00010 2.08774 A41 2.08286 -0.00002 0.00000 0.00043 0.00043 2.08329 A42 2.11248 -0.00002 0.00000 -0.00032 -0.00032 2.11216 A43 2.08438 0.00001 0.00000 0.00008 0.00007 2.08445 A44 2.17453 -0.00070 0.00000 -0.00195 -0.00195 2.17258 A45 2.02424 0.00069 0.00000 0.00191 0.00190 2.02614 A46 2.09498 -0.00001 0.00000 0.00012 0.00013 2.09511 A47 2.07725 0.00001 0.00000 0.00009 0.00009 2.07734 A48 2.11094 0.00000 0.00000 -0.00022 -0.00022 2.11071 A49 2.11988 -0.00005 0.00000 -0.00041 -0.00041 2.11947 A50 2.08539 0.00006 0.00000 0.00043 0.00042 2.08581 A51 2.07790 -0.00001 0.00000 0.00000 -0.00000 2.07790 A52 2.06704 -0.00050 0.00000 -0.00213 -0.00213 2.06491 A53 1.84609 0.00046 0.00000 0.00106 0.00106 1.84715 A54 1.94270 0.00001 0.00000 -0.00139 -0.00139 1.94132 A55 1.94042 0.00003 0.00000 0.00013 0.00013 1.94055 A56 1.90929 -0.00017 0.00000 0.00073 0.00073 1.91002 A57 1.91162 -0.00020 0.00000 -0.00069 -0.00069 1.91093 A58 1.91245 -0.00011 0.00000 0.00019 0.00019 1.91264 A59 1.88135 0.00010 0.00000 0.00080 0.00080 1.88215 A60 1.82025 -0.00019 0.00000 0.00392 0.00392 1.82418 A61 3.15506 -0.00067 0.00000 -0.01957 -0.01956 3.13550 A62 3.16769 -0.00008 0.00000 -0.01035 -0.01033 3.15736 D1 -3.04361 -0.00030 0.00000 -0.01500 -0.01500 -3.05861 D2 0.94817 -0.00002 0.00000 -0.00818 -0.00818 0.93999 D3 -0.98369 -0.00039 0.00000 -0.01129 -0.01127 -0.99496 D4 -0.96152 -0.00002 0.00000 -0.01237 -0.01237 -0.97389 D5 3.03027 0.00025 0.00000 -0.00555 -0.00556 3.02471 D6 1.09841 -0.00012 0.00000 -0.00867 -0.00865 1.08976 D7 1.08984 -0.00018 0.00000 -0.01098 -0.01099 1.07885 D8 -1.20156 0.00009 0.00000 -0.00416 -0.00418 -1.20574 D9 -3.13342 -0.00028 0.00000 -0.00728 -0.00727 -3.14069 D10 -1.09156 0.00001 0.00000 -0.06360 -0.06360 -1.15516 D11 2.05656 0.00009 0.00000 -0.06635 -0.06635 1.99021 D12 3.08795 -0.00023 0.00000 -0.06630 -0.06630 3.02165 D13 -0.04711 -0.00015 0.00000 -0.06905 -0.06905 -0.11616 D14 1.04149 -0.00027 0.00000 -0.06962 -0.06963 0.97187 D15 -2.09357 -0.00020 0.00000 -0.07237 -0.07238 -2.16595 D16 3.03291 0.00036 0.00000 0.06941 0.06940 3.10231 D17 0.85720 0.00020 0.00000 0.07673 0.07674 0.93394 D18 -1.18228 0.00017 0.00000 0.07212 0.07212 -1.11016 D19 0.52256 0.00024 0.00000 -0.01078 -0.01077 0.51179 D20 -2.70223 0.00024 0.00000 -0.01012 -0.01011 -2.71235 D21 2.81228 -0.00005 0.00000 -0.01821 -0.01822 2.79406 D22 -0.41251 -0.00004 0.00000 -0.01756 -0.01756 -0.43008 D23 -1.53350 -0.00034 0.00000 -0.02455 -0.02455 -1.55805 D24 1.52490 -0.00034 0.00000 -0.02390 -0.02390 1.50100 D25 0.23896 0.00066 0.00000 0.42559 0.42569 0.66465 D26 2.45435 0.00008 0.00000 0.42479 0.42474 2.87909 D27 -1.79024 0.00002 0.00000 0.41943 0.41938 -1.37086 D28 3.06090 -0.00007 0.00000 -0.00250 -0.00250 3.05840 D29 -0.08858 0.00002 0.00000 -0.00125 -0.00125 -0.08984 D30 0.00004 -0.00007 0.00000 -0.00314 -0.00314 -0.00310 D31 3.13375 0.00001 0.00000 -0.00189 -0.00189 3.13186 D32 -3.06215 0.00003 0.00000 0.00078 0.00078 -3.06137 D33 0.08398 0.00001 0.00000 -0.00029 -0.00029 0.08369 D34 0.00195 0.00002 0.00000 0.00135 0.00135 0.00330 D35 -3.13510 0.00001 0.00000 0.00029 0.00029 -3.13482 D36 -0.00079 0.00011 0.00000 0.00227 0.00227 0.00148 D37 3.13581 0.00006 0.00000 0.00127 0.00127 3.13708 D38 -3.13459 0.00002 0.00000 0.00104 0.00104 -3.13356 D39 0.00201 -0.00003 0.00000 0.00004 0.00004 0.00205 D40 -0.00037 -0.00009 0.00000 0.00048 0.00048 0.00011 D41 3.13647 -0.00005 0.00000 0.00081 0.00081 3.13728 D42 -3.13704 -0.00004 0.00000 0.00147 0.00147 -3.13556 D43 -0.00019 -0.00000 0.00000 0.00180 0.00180 0.00161 D44 0.00229 0.00004 0.00000 -0.00222 -0.00222 0.00008 D45 3.13514 0.00004 0.00000 -0.00046 -0.00046 3.13468 D46 -3.13455 -0.00000 0.00000 -0.00255 -0.00255 -3.13710 D47 -0.00170 -0.00000 0.00000 -0.00080 -0.00080 -0.00250 D48 -0.02623 0.00278 0.00000 0.02296 0.02296 -0.00327 D49 -3.12049 -0.00277 0.00000 -0.01051 -0.01051 -3.13099 D50 3.11062 0.00282 0.00000 0.02329 0.02329 3.13391 D51 0.01636 -0.00273 0.00000 -0.01018 -0.01018 0.00618 D52 -0.00313 -0.00000 0.00000 0.00126 0.00126 -0.00187 D53 3.13391 0.00001 0.00000 0.00233 0.00233 3.13624 D54 -3.13586 -0.00000 0.00000 -0.00051 -0.00051 -3.13637 D55 0.00118 0.00001 0.00000 0.00055 0.00055 0.00173 D56 -3.14001 0.00005 0.00000 -0.00342 -0.00341 3.13976 D57 -0.00531 0.00004 0.00000 -0.00500 -0.00500 -0.01030 D58 -0.00477 -0.00002 0.00000 -0.00072 -0.00072 -0.00550 D59 3.12993 -0.00004 0.00000 -0.00231 -0.00231 3.12762 D60 -3.13902 -0.00002 0.00000 0.00309 0.00310 -3.13593 D61 -0.00363 0.00004 0.00000 0.00726 0.00727 0.00363 D62 0.00884 0.00005 0.00000 0.00047 0.00047 0.00930 D63 -3.13896 0.00011 0.00000 0.00464 0.00463 -3.13432 D64 -0.00222 0.00001 0.00000 0.00122 0.00122 -0.00101 D65 3.13958 0.00002 0.00000 0.00118 0.00118 3.14076 D66 -3.13700 0.00002 0.00000 0.00279 0.00280 -3.13421 D67 0.00479 0.00003 0.00000 0.00276 0.00276 0.00756 D68 0.00533 -0.00002 0.00000 -0.00142 -0.00142 0.00391 D69 3.13783 0.00002 0.00000 0.00364 0.00364 3.14146 D70 -3.13647 -0.00003 0.00000 -0.00139 -0.00139 -3.13785 D71 -0.00397 0.00001 0.00000 0.00368 0.00367 -0.00030 D72 -0.00137 0.00005 0.00000 0.00118 0.00118 -0.00020 D73 3.13530 0.00001 0.00000 -0.00082 -0.00082 3.13448 D74 -3.13463 0.00002 0.00000 -0.00344 -0.00345 -3.13808 D75 0.00204 -0.00002 0.00000 -0.00544 -0.00545 -0.00341 D76 0.05431 -0.00043 0.00000 -0.05236 -0.05236 0.00194 D77 -3.09610 -0.00040 0.00000 -0.04746 -0.04746 3.13962 D78 -0.00588 -0.00007 0.00000 -0.00071 -0.00071 -0.00659 D79 -3.14130 -0.00013 0.00000 -0.00486 -0.00486 3.13703 D80 3.14073 -0.00002 0.00000 0.00133 0.00133 -3.14112 D81 0.00531 -0.00008 0.00000 -0.00282 -0.00282 0.00249 D82 3.12719 -0.00009 0.00000 0.03274 0.03274 -3.12326 D83 -1.08391 -0.00003 0.00000 0.03351 0.03351 -1.05040 D84 1.05353 -0.00015 0.00000 0.03286 0.03286 1.08640 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.360757 0.001800 NO RMS Displacement 0.068120 0.001200 NO Predicted change in Energy=-5.753788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018293 0.031114 0.063121 2 6 0 0.057464 -0.023260 1.575570 3 6 0 1.351245 -0.028126 2.240441 4 6 0 2.509939 0.588028 1.703473 5 6 0 3.693234 0.646460 2.404956 6 6 0 3.772279 0.084578 3.686169 7 6 0 2.648887 -0.535492 4.251618 8 6 0 1.473719 -0.586533 3.539144 9 1 0 0.610695 -1.071874 3.980462 10 1 0 2.719808 -0.972093 5.237578 11 7 0 4.997442 0.138029 4.414542 12 8 0 5.986319 0.684381 3.894961 13 8 0 5.050672 -0.375531 5.543720 14 1 0 4.566334 1.117043 1.976037 15 1 0 2.476246 1.022389 0.713121 16 1 0 -0.588550 -0.818527 1.956598 17 6 0 -1.392320 0.145996 -0.483296 18 6 0 -2.316571 -0.886818 -0.334976 19 6 0 -3.613571 -0.785285 -0.833009 20 6 0 -4.008260 0.377090 -1.498360 21 6 0 -3.093456 1.420292 -1.658798 22 6 0 -1.805011 1.297237 -1.159088 23 1 0 -1.106335 2.115531 -1.296427 24 1 0 -3.404690 2.316521 -2.181948 25 8 0 -5.252007 0.582321 -2.025092 26 6 0 -6.222826 -0.453468 -1.890398 27 1 0 -7.117009 -0.088841 -2.390279 28 1 0 -5.887304 -1.375401 -2.371974 29 1 0 -6.447363 -0.650056 -0.839023 30 1 0 -4.299417 -1.609653 -0.697461 31 1 0 -2.024877 -1.798735 0.172664 32 1 0 0.576228 0.906785 -0.286012 33 8 0 0.675891 -1.157226 -0.463245 34 1 0 0.612690 -1.128138 -1.427071 35 1 0 -0.540661 1.054599 1.990812 36 8 0 -1.169163 2.168354 2.442010 37 1 0 -1.904841 2.295757 1.830083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513932 0.000000 3 C 2.553624 1.454629 0.000000 4 C 3.034668 2.530744 1.417940 0.000000 5 C 4.400913 3.788829 2.442753 1.376837 0.000000 6 C 5.217447 4.273887 2.822098 2.403757 1.401238 7 C 4.978411 3.760198 2.446656 2.788305 2.428545 8 C 3.818703 2.485695 1.418960 2.413097 2.780809 9 H 4.112552 2.681262 2.159977 3.398100 3.864834 10 H 5.922805 4.625869 3.427371 3.868840 3.404559 11 N 6.613488 5.699926 4.248421 3.706760 2.449061 12 O 7.122296 6.405596 4.972828 4.110611 2.734921 13 O 7.451656 6.387679 4.971731 4.704389 3.569166 14 H 5.052046 4.668037 3.423173 2.140772 1.080612 15 H 2.728857 2.772671 2.168390 1.081944 2.117708 16 H 2.162268 1.093145 2.113789 3.412199 4.547624 17 C 1.517101 2.523776 3.869910 4.494994 5.869865 18 C 2.540210 3.167326 4.563222 5.442944 6.780554 19 C 3.828837 4.456280 5.888021 6.768834 8.119342 20 C 4.332557 5.112675 6.547300 7.265202 8.638371 21 C 3.818089 4.740599 6.087475 6.587532 7.948086 22 C 2.534028 3.562426 4.824452 5.226474 6.584575 23 H 2.730925 3.765265 4.810862 4.940658 6.236526 24 H 4.688308 5.619611 6.904622 7.284712 8.614483 25 O 5.695658 6.443755 7.884818 8.611042 9.982323 26 C 6.557638 7.186102 8.637783 9.500622 10.862235 27 H 7.546263 8.197885 9.651869 10.483086 11.848894 28 H 6.540952 7.263034 8.688275 9.538240 10.894663 29 H 6.563731 6.966772 8.407627 9.393104 10.725487 30 H 4.681155 5.163886 6.562200 7.547292 8.865523 31 H 2.744975 3.075158 4.336929 5.348324 6.607488 32 H 1.095438 2.144664 2.803154 2.792650 4.126112 33 O 1.456588 2.413523 3.006807 3.332313 4.536983 34 H 1.979355 3.247288 3.899505 4.042906 5.227177 35 H 2.252985 1.300753 2.194064 3.099422 4.273635 36 O 3.411299 2.656785 3.349270 4.071690 5.095138 37 H 3.456762 3.048485 4.021308 4.735256 5.864222 6 7 8 9 10 6 C 0.000000 7 C 1.402223 0.000000 8 C 2.399038 1.375225 0.000000 9 H 3.379290 2.124960 1.084033 0.000000 10 H 2.152003 1.080633 2.141512 2.457368 0.000000 11 N 1.426327 2.448650 3.702423 4.571197 2.664090 12 O 2.303331 3.571240 4.701637 5.655889 3.900849 13 O 2.301410 2.731976 4.105782 4.758369 2.425394 14 H 2.149665 3.403784 3.861314 4.945317 4.290897 15 H 3.376123 3.870111 3.402955 4.306012 4.950555 16 H 4.777430 3.978470 2.609833 2.366094 4.661936 17 C 6.637868 6.262203 4.993075 5.041865 7.133590 18 C 7.361203 6.768754 5.428192 5.217867 7.511707 19 C 8.702323 8.070577 6.710868 6.410621 8.774886 20 C 9.354235 8.843792 7.507138 7.311070 9.615616 21 C 8.802905 8.469511 7.204515 7.192557 9.331535 22 C 7.486871 7.243745 6.030924 6.153316 8.157278 23 H 7.263051 7.204888 6.110694 6.399476 8.177164 24 H 9.535474 9.282809 8.059621 8.098138 10.167292 25 O 10.691305 10.152375 8.806948 8.554199 10.895523 26 C 11.458173 10.790661 9.419896 9.030306 11.447608 27 H 12.471162 11.818926 10.450185 10.063304 12.479075 28 H 11.495225 10.837157 9.473558 9.092280 11.495665 29 H 11.200810 10.424467 9.050742 8.556959 11.002991 30 H 9.340177 8.598030 7.233581 6.803041 9.214157 31 H 7.035524 6.330696 5.004278 4.687632 6.989186 32 H 5.164203 5.192895 4.203250 4.703092 6.215719 33 O 5.324221 5.148708 4.120842 4.445005 6.058981 34 H 6.131795 6.061752 5.069320 5.407827 6.991556 35 H 4.734620 4.220527 3.024628 3.131488 5.027885 36 O 5.505261 5.016270 3.972144 4.004223 5.727277 37 H 6.368992 5.883557 4.758482 4.721545 6.608876 11 12 13 14 15 11 N 0.000000 12 O 1.243520 0.000000 13 O 1.241621 2.171925 0.000000 14 H 2.662824 2.426072 3.897529 0.000000 15 H 4.564980 4.749629 5.649473 2.443846 0.000000 16 H 6.177361 7.017470 6.698098 5.506326 3.785258 17 C 8.050959 8.596703 8.837933 6.518957 4.143100 18 C 8.780832 9.449815 9.439108 7.531972 5.264472 19 C 10.126147 10.801459 10.765672 8.855531 6.537895 20 C 10.776003 11.361073 11.498765 9.281305 6.881561 21 C 10.197661 10.669027 11.019441 8.483889 6.066787 22 C 8.870315 9.307193 9.732738 7.103204 4.680798 23 H 8.589632 8.905304 9.534241 6.624587 4.250662 24 H 10.902079 11.304148 11.765469 9.069995 6.681438 25 O 12.112700 12.702654 12.819891 10.615779 8.210808 26 C 12.883965 13.558330 13.504220 11.568137 9.199474 27 H 13.896654 14.553327 14.528696 12.530736 10.143789 28 H 12.916074 13.583082 13.538733 11.592930 9.231261 29 H 12.617630 13.371155 13.153692 11.504291 9.210702 30 H 10.752607 11.495621 11.309269 9.653185 7.404525 31 H 8.429564 9.176090 8.996508 7.429533 5.339563 32 H 6.498718 6.840986 7.459944 4.591516 2.149814 33 O 6.644268 7.112392 7.472175 5.124250 3.061998 34 H 7.413075 7.777220 8.297834 5.679197 3.560622 35 H 6.114340 6.809135 6.777274 5.107398 3.276471 36 O 6.785287 7.450783 7.401237 5.849641 4.194198 37 H 7.679631 8.314485 8.325026 6.579268 4.697126 16 17 18 19 20 16 H 0.000000 17 C 2.743981 0.000000 18 C 2.870893 1.393895 0.000000 19 C 4.115066 2.433833 1.393039 0.000000 20 C 5.006062 2.815476 2.410963 1.396276 0.000000 21 C 4.935378 2.428889 2.771067 2.411849 1.396738 22 C 3.957744 1.397271 2.389759 2.777429 2.411656 23 H 4.411232 2.149893 3.376856 3.862088 3.388824 24 H 5.906499 3.412658 3.854438 3.388874 2.143124 25 O 6.289997 4.179079 3.692107 2.444561 1.366189 26 C 6.832109 5.066862 4.226815 2.834852 2.397462 27 H 7.877091 6.038526 5.282542 3.896691 3.267557 28 H 6.864652 5.107508 4.139833 2.808293 2.713896 29 H 6.493810 5.129689 4.168161 2.837023 2.727449 30 H 4.630383 3.402849 2.141393 1.080897 2.161795 31 H 2.491237 2.147647 1.083686 2.135980 3.385314 32 H 3.059854 2.119646 3.404069 4.551562 4.771572 33 O 2.751212 2.444644 3.007391 4.321406 5.036553 34 H 3.603894 2.556206 3.135518 4.281558 4.860450 35 H 1.874050 2.769853 3.511729 4.560911 4.965640 36 O 3.081265 3.563306 4.285122 5.042308 5.176449 37 H 3.383400 3.199355 3.871148 4.416406 4.379976 21 22 23 24 25 21 C 0.000000 22 C 1.387423 0.000000 23 H 2.136194 1.084720 0.000000 24 H 1.083411 2.155030 2.471231 0.000000 25 O 2.344292 3.625306 4.479764 2.538628 0.000000 26 C 3.654801 4.808001 5.755957 3.962289 1.426006 27 H 4.359073 5.626221 6.494919 4.428372 2.015453 28 H 4.016230 5.027843 6.016733 4.453063 2.087249 29 H 4.025800 5.044385 6.031938 4.456668 2.086718 30 H 3.399863 3.858130 4.942826 4.291745 2.734005 31 H 3.854640 3.377417 4.280587 4.937956 4.573175 32 H 3.951558 2.566128 2.304999 4.629216 6.090812 33 O 4.720267 3.558576 3.818567 5.627788 6.372234 34 H 4.503744 3.435045 3.673350 5.345545 6.138238 35 H 4.468797 3.402841 3.500215 5.216036 6.208648 36 O 4.591202 3.759130 3.739338 5.138144 6.256207 37 H 3.788342 3.153118 3.231897 4.283266 5.385328 26 27 28 29 30 26 C 0.000000 27 H 1.087380 0.000000 28 H 1.092909 1.779816 0.000000 29 H 1.092910 1.780388 1.785981 0.000000 30 H 2.541528 3.621784 2.319537 2.356807 0.000000 31 H 4.867109 5.951657 4.644646 4.679889 2.442622 32 H 7.116985 8.037730 7.164974 7.215290 5.502150 33 O 7.079854 8.098407 6.838595 7.151166 5.001323 34 H 6.884339 7.858508 6.572968 7.100613 4.989286 35 H 7.044505 7.984345 7.316105 6.767787 5.334163 36 O 7.154245 7.988919 7.615347 6.824076 5.824784 37 H 6.328129 7.117897 6.855268 6.036262 5.232084 31 32 33 34 35 31 H 0.000000 32 H 3.781000 0.000000 33 O 2.847817 2.074002 0.000000 34 H 3.156835 2.333293 0.966334 0.000000 35 H 3.694600 2.540318 3.520591 4.216216 0.000000 36 O 4.649729 3.475637 4.785834 5.386246 1.356114 37 H 4.418859 3.544405 4.882891 5.354444 1.851295 36 37 36 O 0.000000 37 H 0.965354 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.671799 0.857217 -0.326614 2 6 0 0.181895 -0.374262 -0.110606 3 6 0 1.629442 -0.233239 -0.136381 4 6 0 2.307518 0.953077 0.242326 5 6 0 3.681698 1.018713 0.297100 6 6 0 4.446763 -0.108997 -0.029111 7 6 0 3.813818 -1.300747 -0.410349 8 6 0 2.440455 -1.351486 -0.460773 9 1 0 1.958021 -2.274601 -0.761183 10 1 0 4.411081 -2.164102 -0.666596 11 7 0 5.870734 -0.044225 0.021087 12 8 0 6.416040 1.022854 0.353245 13 8 0 6.531326 -1.050723 -0.282561 14 1 0 4.179418 1.933894 0.584226 15 1 0 1.739162 1.839346 0.491525 16 1 0 -0.148920 -1.198015 -0.748538 17 6 0 -2.153953 0.580152 -0.159137 18 6 0 -2.843188 -0.250684 -1.040959 19 6 0 -4.203570 -0.509887 -0.890184 20 6 0 -4.903635 0.071589 0.168769 21 6 0 -4.228977 0.909538 1.059586 22 6 0 -2.874733 1.158277 0.889011 23 1 0 -2.367638 1.814953 1.587759 24 1 0 -4.780061 1.362521 1.874995 25 8 0 -6.235523 -0.113882 0.409903 26 6 0 -6.971250 -0.958914 -0.472208 27 1 0 -7.995958 -0.947011 -0.108575 28 1 0 -6.944612 -0.580136 -1.497034 29 1 0 -6.588272 -1.982280 -0.449779 30 1 0 -4.700818 -1.159557 -1.596593 31 1 0 -2.316830 -0.704636 -1.872374 32 1 0 -0.398198 1.624970 0.405289 33 8 0 -0.397155 1.387658 -1.655091 34 1 0 -0.973268 2.150939 -1.794008 35 1 0 -0.102347 -0.805254 1.083300 36 8 0 -0.392835 -1.274309 2.322110 37 1 0 -1.343622 -1.136327 2.416312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0675077 0.0967515 0.0960443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6775755155 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.23D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999040 -0.043796 -0.000471 0.000093 Ang= -5.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1999 597. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1850 1314. Error on total polarization charges = 0.02432 SCF Done: E(RB3LYP) = -1012.42308235 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090164 -0.000157268 -0.000066406 2 6 -0.000041013 -0.000170997 -0.000055415 3 6 -0.000008178 -0.000056943 -0.000100809 4 6 -0.000034043 -0.000140677 0.000009585 5 6 0.000123857 -0.000003686 0.000191669 6 6 -0.000802450 0.000623403 -0.000014692 7 6 0.000070999 -0.000003237 -0.000020957 8 6 -0.000015008 0.000033814 -0.000054789 9 1 0.000003514 0.000002620 0.000005052 10 1 -0.000015955 0.000009372 -0.000006098 11 7 0.001329158 -0.001396160 -0.002012037 12 8 -0.000312628 0.000945044 -0.000234041 13 8 -0.000507069 -0.000154767 0.002034439 14 1 0.000054748 0.000040523 0.000014155 15 1 0.000019774 0.000029464 -0.000000877 16 1 -0.000013874 0.000004849 -0.000001661 17 6 0.000125678 -0.000035216 -0.000062630 18 6 0.000048536 -0.000018649 -0.000010488 19 6 -0.000056815 -0.000013280 0.000015532 20 6 -0.000102805 0.000090355 0.000081914 21 6 0.000023159 0.000009012 -0.000031591 22 6 -0.000121354 0.000062198 0.000000332 23 1 0.000022035 0.000016218 -0.000040354 24 1 -0.000001399 0.000004326 0.000021354 25 8 0.000648443 0.000471829 -0.000149193 26 6 -0.000400028 -0.000409939 -0.000025459 27 1 -0.000094801 -0.000038664 0.000080207 28 1 -0.000088829 -0.000019425 -0.000069237 29 1 -0.000022774 -0.000094486 0.000053492 30 1 0.000062907 -0.000019169 0.000041025 31 1 -0.000017805 -0.000046617 0.000025185 32 1 -0.000071766 0.000053511 -0.000014469 33 8 -0.000006513 0.000115390 0.000090113 34 1 0.000070902 -0.000007588 0.000008037 35 1 -0.000188390 0.000477068 0.000215881 36 8 -0.000089016 0.000007031 0.000028596 37 1 0.000318638 -0.000209261 0.000054635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034439 RMS 0.000380376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894491 RMS 0.000228886 Search for a saddle point. Step number 36 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 22 24 26 27 28 30 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07976 0.00065 0.00129 0.00216 0.00283 Eigenvalues --- 0.00397 0.00514 0.00819 0.01162 0.01268 Eigenvalues --- 0.01420 0.01617 0.01701 0.01748 0.01787 Eigenvalues --- 0.01885 0.01983 0.02019 0.02080 0.02150 Eigenvalues --- 0.02190 0.02343 0.02508 0.02538 0.02611 Eigenvalues --- 0.02686 0.02730 0.02755 0.02905 0.04541 Eigenvalues --- 0.04730 0.05529 0.05900 0.06177 0.07394 Eigenvalues --- 0.08129 0.08417 0.08495 0.09144 0.10002 Eigenvalues --- 0.10713 0.10735 0.11039 0.11107 0.11512 Eigenvalues --- 0.11811 0.11900 0.12517 0.12601 0.13910 Eigenvalues --- 0.14382 0.15238 0.15742 0.16389 0.16735 Eigenvalues --- 0.17172 0.17432 0.17500 0.17949 0.18280 Eigenvalues --- 0.19126 0.19340 0.19619 0.19758 0.20300 Eigenvalues --- 0.21022 0.21255 0.24580 0.24937 0.25653 Eigenvalues --- 0.27979 0.28664 0.29664 0.30718 0.31387 Eigenvalues --- 0.31684 0.32879 0.33171 0.33470 0.33620 Eigenvalues --- 0.33884 0.34684 0.35072 0.35307 0.35572 Eigenvalues --- 0.35807 0.36014 0.36048 0.36387 0.36545 Eigenvalues --- 0.37332 0.39442 0.41109 0.41204 0.42291 Eigenvalues --- 0.42687 0.43557 0.43648 0.44662 0.46057 Eigenvalues --- 0.49094 0.50662 0.51185 0.52595 0.55496 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.69981 -0.65939 0.12256 -0.09084 0.08595 D19 D7 D20 D1 A11 1 0.05920 -0.05659 0.05433 -0.05292 0.05222 RFO step: Lambda0=3.317914785D-06 Lambda=-7.42616803D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02958364 RMS(Int)= 0.00016529 Iteration 2 RMS(Cart)= 0.00032111 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86092 0.00006 0.00000 0.00117 0.00117 2.86209 R2 2.86691 -0.00000 0.00000 0.00002 0.00002 2.86693 R3 2.07008 0.00001 0.00000 0.00029 0.00029 2.07037 R4 2.75255 -0.00009 0.00000 -0.00122 -0.00122 2.75133 R5 2.74885 -0.00017 0.00000 0.00067 0.00067 2.74952 R6 2.06574 0.00000 0.00000 -0.00004 -0.00004 2.06571 R7 2.45807 0.00031 0.00000 -0.00313 -0.00313 2.45494 R8 2.67952 -0.00006 0.00000 -0.00044 -0.00044 2.67907 R9 2.68145 -0.00005 0.00000 -0.00065 -0.00065 2.68080 R10 2.60184 -0.00005 0.00000 0.00008 0.00008 2.60192 R11 2.04458 0.00001 0.00000 0.00002 0.00002 2.04460 R12 2.64796 -0.00025 0.00000 -0.00068 -0.00068 2.64728 R13 2.04206 0.00005 0.00000 0.00007 0.00007 2.04214 R14 2.64982 -0.00008 0.00000 -0.00063 -0.00063 2.64919 R15 2.69537 0.00031 0.00000 0.00182 0.00182 2.69719 R16 2.59880 -0.00002 0.00000 0.00033 0.00033 2.59913 R17 2.04210 -0.00001 0.00000 -0.00004 -0.00004 2.04206 R18 2.04853 -0.00000 0.00000 -0.00001 -0.00001 2.04852 R19 2.34991 0.00026 0.00000 -0.00067 -0.00067 2.34924 R20 2.34632 0.00189 0.00000 0.00288 0.00288 2.34920 R21 2.63408 0.00004 0.00000 0.00003 0.00003 2.63411 R22 2.64046 0.00010 0.00000 0.00020 0.00020 2.64066 R23 2.63246 0.00002 0.00000 0.00007 0.00007 2.63253 R24 2.04787 0.00005 0.00000 0.00008 0.00008 2.04795 R25 2.63858 0.00006 0.00000 0.00005 0.00005 2.63863 R26 2.04260 -0.00002 0.00000 -0.00002 -0.00002 2.04258 R27 2.63945 0.00005 0.00000 0.00018 0.00018 2.63963 R28 2.58172 -0.00001 0.00000 -0.00017 -0.00017 2.58155 R29 2.62185 0.00001 0.00000 0.00002 0.00002 2.62187 R30 2.04735 -0.00001 0.00000 -0.00002 -0.00002 2.04733 R31 2.04982 0.00003 0.00000 0.00013 0.00013 2.04995 R32 2.69476 0.00082 0.00000 0.00261 0.00261 2.69737 R33 2.05485 0.00003 0.00000 0.00001 0.00001 2.05486 R34 2.06530 0.00002 0.00000 0.00005 0.00005 2.06535 R35 2.06530 0.00007 0.00000 -0.00001 -0.00001 2.06529 R36 1.82611 -0.00002 0.00000 -0.00006 -0.00006 1.82605 R37 2.56268 -0.00024 0.00000 0.00596 0.00596 2.56864 R38 1.82426 -0.00030 0.00000 -0.00050 -0.00050 1.82376 A1 1.96773 0.00011 0.00000 -0.00129 -0.00129 1.96644 A2 1.91127 0.00001 0.00000 -0.00030 -0.00030 1.91097 A3 1.89656 -0.00016 0.00000 0.00012 0.00012 1.89668 A4 1.87366 -0.00002 0.00000 0.00051 0.00051 1.87417 A5 1.92986 0.00004 0.00000 0.00063 0.00063 1.93049 A6 1.88289 0.00002 0.00000 0.00039 0.00039 1.88328 A7 2.07118 -0.00025 0.00000 -0.00247 -0.00247 2.06870 A8 1.93805 0.00004 0.00000 0.00026 0.00026 1.93831 A9 1.85174 0.00032 0.00000 0.00127 0.00127 1.85300 A10 1.94321 0.00008 0.00000 -0.00035 -0.00035 1.94286 A11 1.83987 -0.00012 0.00000 -0.00261 -0.00261 1.83727 A12 1.79243 -0.00003 0.00000 0.00500 0.00500 1.79743 A13 2.15587 -0.00002 0.00000 -0.00093 -0.00093 2.15494 A14 2.09027 -0.00001 0.00000 0.00041 0.00041 2.09067 A15 2.03429 0.00003 0.00000 0.00048 0.00048 2.03477 A16 2.12680 -0.00001 0.00000 -0.00016 -0.00016 2.12664 A17 2.08937 0.00003 0.00000 -0.00000 -0.00000 2.08937 A18 2.06699 -0.00002 0.00000 0.00017 0.00017 2.06717 A19 2.09129 -0.00005 0.00000 -0.00052 -0.00052 2.09077 A20 2.10673 0.00006 0.00000 0.00052 0.00052 2.10725 A21 2.08514 -0.00001 0.00000 0.00001 0.00001 2.08515 A22 2.09536 0.00015 0.00000 0.00096 0.00096 2.09632 A23 2.09480 -0.00039 0.00000 -0.00165 -0.00165 2.09315 A24 2.09302 0.00024 0.00000 0.00068 0.00068 2.09370 A25 2.08530 -0.00008 0.00000 -0.00059 -0.00059 2.08471 A26 2.08749 0.00005 0.00000 0.00040 0.00040 2.08789 A27 2.11038 0.00002 0.00000 0.00020 0.00020 2.11057 A28 2.13332 -0.00004 0.00000 -0.00017 -0.00017 2.13315 A29 2.07154 0.00002 0.00000 0.00020 0.00020 2.07174 A30 2.07832 0.00001 0.00000 -0.00003 -0.00003 2.07829 A31 2.07849 -0.00056 0.00000 -0.00081 -0.00085 2.07764 A32 2.07801 -0.00014 0.00000 -0.00103 -0.00106 2.07694 A33 2.12660 0.00073 0.00000 0.00204 0.00200 2.12860 A34 2.12010 -0.00016 0.00000 -0.00111 -0.00111 2.11899 A35 2.10739 0.00018 0.00000 0.00126 0.00126 2.10865 A36 2.05569 -0.00003 0.00000 -0.00015 -0.00015 2.05554 A37 2.12388 0.00002 0.00000 0.00020 0.00020 2.12408 A38 2.08849 0.00002 0.00000 -0.00008 -0.00008 2.08841 A39 2.07079 -0.00004 0.00000 -0.00012 -0.00012 2.07067 A40 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A41 2.08329 -0.00008 0.00000 -0.00059 -0.00059 2.08270 A42 2.11216 0.00007 0.00000 0.00059 0.00059 2.11275 A43 2.08445 -0.00002 0.00000 -0.00022 -0.00022 2.08424 A44 2.17258 0.00008 0.00000 0.00029 0.00029 2.17287 A45 2.02614 -0.00005 0.00000 -0.00007 -0.00007 2.02607 A46 2.09511 0.00003 0.00000 0.00024 0.00024 2.09535 A47 2.07734 -0.00001 0.00000 -0.00007 -0.00007 2.07728 A48 2.11071 -0.00002 0.00000 -0.00018 -0.00018 2.11053 A49 2.11947 -0.00000 0.00000 -0.00009 -0.00009 2.11938 A50 2.08581 0.00001 0.00000 0.00021 0.00021 2.08602 A51 2.07790 -0.00001 0.00000 -0.00012 -0.00012 2.07778 A52 2.06491 0.00018 0.00000 -0.00005 -0.00005 2.06486 A53 1.84715 0.00010 0.00000 0.00012 0.00012 1.84727 A54 1.94132 0.00007 0.00000 -0.00048 -0.00048 1.94084 A55 1.94055 0.00006 0.00000 0.00043 0.00043 1.94098 A56 1.91002 -0.00008 0.00000 0.00033 0.00033 1.91035 A57 1.91093 -0.00010 0.00000 -0.00058 -0.00058 1.91035 A58 1.91264 -0.00005 0.00000 0.00017 0.00017 1.91281 A59 1.88215 0.00008 0.00000 0.00058 0.00058 1.88273 A60 1.82418 -0.00042 0.00000 -0.00595 -0.00595 1.81823 A61 3.13550 -0.00006 0.00000 0.00074 0.00074 3.13624 A62 3.15736 0.00005 0.00000 -0.00517 -0.00517 3.15219 D1 -3.05861 -0.00011 0.00000 -0.02277 -0.02277 -3.08138 D2 0.93999 -0.00003 0.00000 -0.02010 -0.02010 0.91989 D3 -0.99496 -0.00017 0.00000 -0.02670 -0.02670 -1.02166 D4 -0.97389 -0.00006 0.00000 -0.02317 -0.02316 -0.99706 D5 3.02471 0.00003 0.00000 -0.02049 -0.02049 3.00422 D6 1.08976 -0.00012 0.00000 -0.02709 -0.02710 1.06267 D7 1.07885 -0.00012 0.00000 -0.02279 -0.02279 1.05605 D8 -1.20574 -0.00003 0.00000 -0.02012 -0.02012 -1.22585 D9 -3.14069 -0.00018 0.00000 -0.02672 -0.02672 3.11578 D10 -1.15516 0.00006 0.00000 -0.01060 -0.01060 -1.16576 D11 1.99021 0.00005 0.00000 -0.01201 -0.01201 1.97820 D12 3.02165 -0.00001 0.00000 -0.00978 -0.00978 3.01187 D13 -0.11616 -0.00002 0.00000 -0.01119 -0.01119 -0.12736 D14 0.97187 -0.00005 0.00000 -0.01089 -0.01089 0.96097 D15 -2.16595 -0.00006 0.00000 -0.01231 -0.01231 -2.17826 D16 3.10231 0.00007 0.00000 0.00634 0.00634 3.10865 D17 0.93394 0.00002 0.00000 0.00746 0.00746 0.94140 D18 -1.11016 0.00000 0.00000 0.00627 0.00627 -1.10390 D19 0.51179 0.00006 0.00000 0.00499 0.00499 0.51678 D20 -2.71235 0.00006 0.00000 0.00429 0.00429 -2.70805 D21 2.79406 -0.00004 0.00000 0.00258 0.00258 2.79664 D22 -0.43008 -0.00004 0.00000 0.00188 0.00188 -0.42820 D23 -1.55805 -0.00010 0.00000 0.00687 0.00686 -1.55119 D24 1.50100 -0.00010 0.00000 0.00617 0.00617 1.50717 D25 0.66465 0.00009 0.00000 -0.02924 -0.02924 0.63542 D26 2.87909 -0.00009 0.00000 -0.03407 -0.03407 2.84501 D27 -1.37086 -0.00007 0.00000 -0.03250 -0.03250 -1.40336 D28 3.05840 -0.00001 0.00000 -0.00139 -0.00139 3.05701 D29 -0.08984 0.00001 0.00000 -0.00010 -0.00010 -0.08994 D30 -0.00310 -0.00001 0.00000 -0.00071 -0.00071 -0.00380 D31 3.13186 0.00001 0.00000 0.00057 0.00057 3.13243 D32 -3.06137 -0.00000 0.00000 0.00057 0.00057 -3.06080 D33 0.08369 -0.00000 0.00000 0.00073 0.00073 0.08442 D34 0.00330 -0.00000 0.00000 -0.00015 -0.00015 0.00315 D35 -3.13482 -0.00000 0.00000 0.00001 0.00001 -3.13480 D36 0.00148 0.00002 0.00000 0.00036 0.00036 0.00184 D37 3.13708 0.00001 0.00000 0.00115 0.00116 3.13824 D38 -3.13356 0.00000 0.00000 -0.00091 -0.00091 -3.13446 D39 0.00205 -0.00001 0.00000 -0.00011 -0.00011 0.00193 D40 0.00011 -0.00002 0.00000 0.00085 0.00085 0.00096 D41 3.13728 -0.00004 0.00000 -0.00142 -0.00142 3.13586 D42 -3.13556 -0.00001 0.00000 0.00006 0.00006 -3.13550 D43 0.00161 -0.00003 0.00000 -0.00221 -0.00221 -0.00060 D44 0.00008 0.00001 0.00000 -0.00168 -0.00168 -0.00160 D45 3.13468 0.00001 0.00000 -0.00085 -0.00085 3.13383 D46 -3.13710 0.00003 0.00000 0.00060 0.00060 -3.13650 D47 -0.00250 0.00003 0.00000 0.00142 0.00143 -0.00107 D48 -0.00327 0.00084 0.00000 0.00713 0.00712 0.00385 D49 -3.13099 -0.00085 0.00000 -0.00895 -0.00895 -3.13995 D50 3.13391 0.00083 0.00000 0.00486 0.00486 3.13877 D51 0.00618 -0.00087 0.00000 -0.01122 -0.01122 -0.00503 D52 -0.00187 0.00000 0.00000 0.00133 0.00133 -0.00054 D53 3.13624 0.00001 0.00000 0.00117 0.00117 3.13740 D54 -3.13637 0.00000 0.00000 0.00049 0.00049 -3.13589 D55 0.00173 0.00000 0.00000 0.00033 0.00033 0.00206 D56 3.13976 -0.00001 0.00000 -0.00109 -0.00109 3.13867 D57 -0.01030 -0.00000 0.00000 -0.00146 -0.00146 -0.01176 D58 -0.00550 -0.00000 0.00000 0.00028 0.00028 -0.00522 D59 3.12762 0.00001 0.00000 -0.00008 -0.00008 3.12754 D60 -3.13593 0.00001 0.00000 0.00177 0.00177 -3.13415 D61 0.00363 0.00003 0.00000 0.00275 0.00275 0.00639 D62 0.00930 0.00001 0.00000 0.00041 0.00041 0.00972 D63 -3.13432 0.00002 0.00000 0.00139 0.00139 -3.13293 D64 -0.00101 -0.00000 0.00000 -0.00101 -0.00101 -0.00202 D65 3.14076 0.00001 0.00000 -0.00134 -0.00134 3.13941 D66 -3.13421 -0.00001 0.00000 -0.00065 -0.00065 -3.13486 D67 0.00756 -0.00000 0.00000 -0.00098 -0.00098 0.00658 D68 0.00391 0.00000 0.00000 0.00104 0.00104 0.00495 D69 3.14146 0.00000 0.00000 0.00031 0.00031 -3.14141 D70 -3.13785 -0.00001 0.00000 0.00138 0.00138 -3.13648 D71 -0.00030 -0.00001 0.00000 0.00065 0.00065 0.00035 D72 -0.00020 0.00000 0.00000 -0.00037 -0.00037 -0.00056 D73 3.13448 0.00000 0.00000 -0.00025 -0.00025 3.13423 D74 -3.13808 0.00000 0.00000 0.00030 0.00030 -3.13778 D75 -0.00341 0.00000 0.00000 0.00042 0.00042 -0.00299 D76 0.00194 -0.00010 0.00000 -0.00130 -0.00130 0.00065 D77 3.13962 -0.00010 0.00000 -0.00200 -0.00200 3.13761 D78 -0.00659 -0.00001 0.00000 -0.00037 -0.00037 -0.00696 D79 3.13703 -0.00002 0.00000 -0.00135 -0.00135 3.13568 D80 -3.14112 -0.00000 0.00000 -0.00049 -0.00049 3.14157 D81 0.00249 -0.00002 0.00000 -0.00147 -0.00147 0.00102 D82 -3.12326 -0.00015 0.00000 -0.01666 -0.01666 -3.13991 D83 -1.05040 -0.00015 0.00000 -0.01645 -0.01645 -1.06685 D84 1.08640 -0.00013 0.00000 -0.01626 -0.01626 1.07014 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.155658 0.001800 NO RMS Displacement 0.029586 0.001200 NO Predicted change in Energy=-3.585944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014383 0.053391 0.066188 2 6 0 0.050869 0.004507 1.579512 3 6 0 1.345559 -0.018613 2.242998 4 6 0 2.511189 0.581865 1.703908 5 6 0 3.696060 0.625543 2.403887 6 6 0 3.768791 0.063433 3.684980 7 6 0 2.639121 -0.542715 4.252194 8 6 0 1.462167 -0.578141 3.541386 9 1 0 0.593398 -1.051805 3.984105 10 1 0 2.705939 -0.980249 5.238001 11 7 0 4.997454 0.100864 4.410336 12 8 0 5.989344 0.639994 3.889802 13 8 0 5.043052 -0.404723 5.545108 14 1 0 4.574706 1.085166 1.974311 15 1 0 2.481408 1.016729 0.713639 16 1 0 -0.606311 -0.780294 1.963084 17 6 0 -1.396561 0.157214 -0.481614 18 6 0 -2.309228 -0.886883 -0.340609 19 6 0 -3.607278 -0.796729 -0.838203 20 6 0 -4.015471 0.366064 -1.494679 21 6 0 -3.112287 1.420559 -1.647783 22 6 0 -1.822313 1.308499 -1.149405 23 1 0 -1.132656 2.135225 -1.282288 24 1 0 -3.433709 2.317055 -2.164254 25 8 0 -5.261366 0.561228 -2.019921 26 6 0 -6.220768 -0.488190 -1.894603 27 1 0 -7.124651 -0.123092 -2.376380 28 1 0 -5.881100 -1.396541 -2.398624 29 1 0 -6.431214 -0.708263 -0.844973 30 1 0 -4.282869 -1.630545 -0.709177 31 1 0 -2.007241 -1.799063 0.160591 32 1 0 0.567144 0.931869 -0.284606 33 8 0 0.680424 -1.131888 -0.454655 34 1 0 0.624239 -1.104010 -1.418921 35 1 0 -0.524813 1.094099 1.990651 36 8 0 -1.129365 2.227762 2.434417 37 1 0 -1.842893 2.378128 1.802222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514553 0.000000 3 C 2.552590 1.454981 0.000000 4 C 3.032401 2.530216 1.417705 0.000000 5 C 4.398516 3.788496 2.442474 1.376879 0.000000 6 C 5.214532 4.273104 2.821011 2.403119 1.400878 7 C 4.976670 3.760549 2.446396 2.788334 2.428617 8 C 3.817317 2.485999 1.418619 2.412962 2.780833 9 H 4.111787 2.681828 2.159788 3.397955 3.864854 10 H 5.921194 4.626412 3.427160 3.868842 3.404572 11 N 6.610966 5.700137 4.248290 3.706430 2.448418 12 O 7.117885 6.403654 4.970963 4.108415 2.732637 13 O 7.450902 6.388686 4.972370 4.705156 3.569748 14 H 5.049955 4.667847 3.423144 2.141152 1.080652 15 H 2.726431 2.771616 2.168185 1.081955 2.117863 16 H 2.162986 1.093126 2.113836 3.411958 4.547645 17 C 1.517112 2.523214 3.869579 4.497482 5.871987 18 C 2.539442 3.170409 4.559208 5.438170 6.773711 19 C 3.828453 4.457506 5.884713 6.767458 8.116202 20 C 4.332874 5.110430 6.546667 7.271508 8.644875 21 C 3.818757 4.735629 6.089481 6.600055 7.962516 22 C 2.535038 3.557555 4.827529 5.239145 6.598845 23 H 2.732786 3.759068 4.817489 4.960635 6.259674 24 H 4.689177 5.613016 6.908011 7.301738 8.634972 25 O 5.695900 6.440939 7.884171 8.618582 9.990480 26 C 6.558591 7.186491 8.636524 9.504808 10.865583 27 H 7.547390 8.194721 9.648525 10.487857 11.853236 28 H 6.552429 7.278513 8.698732 9.548580 10.902978 29 H 6.554087 6.957267 8.395795 9.387641 10.718946 30 H 4.680086 5.166505 6.556894 7.541682 8.856884 31 H 2.743622 3.082534 4.329860 5.335434 6.590806 32 H 1.095593 2.145105 2.810360 2.802856 4.136658 33 O 1.455944 2.413621 2.993178 3.308783 4.511528 34 H 1.979154 3.247793 3.886906 4.019305 5.200124 35 H 2.253301 1.299098 2.190912 3.092235 4.266858 36 O 3.412412 2.658323 3.347848 4.061558 5.084561 37 H 3.444952 3.044670 4.013088 4.711079 5.840681 6 7 8 9 10 6 C 0.000000 7 C 1.401892 0.000000 8 C 2.398489 1.375400 0.000000 9 H 3.378810 2.125096 1.084029 0.000000 10 H 2.151930 1.080610 2.141766 2.457683 0.000000 11 N 1.427289 2.449681 3.703293 4.572312 2.665498 12 O 2.303309 3.571291 4.701125 5.655734 3.901741 13 O 2.302820 2.733047 4.107032 4.759713 2.426446 14 H 2.149378 3.403709 3.861374 4.945375 4.290677 15 H 3.375648 3.870156 3.402736 4.305737 4.950575 16 H 4.776853 3.978605 2.609694 2.365913 4.662195 17 C 6.637030 6.259837 4.989749 5.036299 7.130099 18 C 7.351924 6.760063 5.421127 5.211102 7.502100 19 C 8.695140 8.061896 6.702824 6.400421 8.764168 20 C 9.354956 8.839459 7.500533 7.298568 9.608272 21 C 8.810755 8.470116 7.200548 7.180727 9.328968 22 C 7.495461 7.246286 6.029158 6.144886 8.157352 23 H 7.279441 7.213054 6.112552 6.393068 8.182613 24 H 9.548213 9.285922 8.056431 8.085117 10.166655 25 O 10.692869 10.147700 8.799556 8.539816 10.887219 26 C 11.455450 10.783493 9.411990 9.017190 11.436881 27 H 12.467637 11.808697 10.438413 10.044230 12.464109 28 H 11.500530 10.842351 9.480352 9.098197 11.499069 29 H 11.187319 10.405744 9.031198 8.531306 10.980169 30 H 9.327776 8.585600 7.223592 6.792629 9.199741 31 H 7.018031 6.317302 4.995720 4.684119 6.976003 32 H 5.173233 5.200965 4.209442 4.707180 6.223329 33 O 5.301263 5.132060 4.109270 4.440335 6.044174 34 H 6.107450 6.044530 5.057994 5.403366 6.975916 35 H 4.729489 4.219504 3.024774 3.135149 5.028515 36 O 5.499106 5.018102 3.976746 4.015596 5.732449 37 H 6.355596 5.884058 4.763154 4.739258 6.616279 11 12 13 14 15 11 N 0.000000 12 O 1.243167 0.000000 13 O 1.243143 2.174153 0.000000 14 H 2.661162 2.422495 3.897397 0.000000 15 H 4.564522 4.747163 5.650277 2.444560 0.000000 16 H 6.177998 7.016561 6.699794 5.506633 3.784761 17 C 8.050949 8.596159 8.837746 6.522936 4.148016 18 C 8.771244 9.438963 9.430278 7.525715 5.261689 19 C 10.119004 10.794135 10.757719 8.854187 6.539796 20 C 10.778328 11.365035 11.498241 9.292048 6.892712 21 C 10.208344 10.682407 11.026281 8.504229 6.085131 22 C 8.881347 9.320006 9.740886 7.122453 4.698732 23 H 8.609462 8.927996 9.550080 6.654475 4.277408 24 H 10.918848 11.325108 11.777003 9.098351 6.705351 25 O 12.116251 12.708639 12.819662 10.629051 8.223769 26 C 12.882071 13.557986 13.499255 11.575241 9.208451 27 H 13.894427 14.554182 14.521786 12.540469 10.154988 28 H 12.920801 13.586730 13.543400 11.601954 9.243463 29 H 12.605055 13.360620 13.137124 11.501958 9.210847 30 H 10.739254 11.481477 11.295641 9.645353 7.401885 31 H 8.410458 9.154310 8.980191 7.411504 5.327525 32 H 6.508509 6.849169 7.470327 4.602908 2.160578 33 O 6.620012 7.085091 7.453754 5.097121 3.037270 34 H 7.386269 7.746512 8.277234 5.649133 3.534745 35 H 6.110387 6.800532 6.773607 5.099554 3.267126 36 O 6.779813 7.437417 7.396290 5.835551 4.179158 37 H 7.666716 8.289936 8.316832 6.548813 4.662404 16 17 18 19 20 16 H 0.000000 17 C 2.734952 0.000000 18 C 2.866756 1.393909 0.000000 19 C 4.105275 2.434015 1.393076 0.000000 20 C 4.989252 2.815779 2.411021 1.396305 0.000000 21 C 4.915489 2.428931 2.770902 2.411804 1.396833 22 C 3.940725 1.397379 2.389757 2.777576 2.411916 23 H 4.394284 2.150175 3.377013 3.862294 3.389051 24 H 5.884103 3.412648 3.854265 3.388832 2.143162 25 O 6.271647 4.179275 3.692186 2.444691 1.366097 26 C 6.818299 5.068142 4.227765 2.835755 2.398546 27 H 7.858220 6.039845 5.283564 3.897652 3.268588 28 H 6.872239 5.118611 4.153728 2.822226 2.721114 29 H 6.466828 5.121407 4.156568 2.825330 2.722519 30 H 4.623958 3.402740 2.141059 1.080889 2.162166 31 H 2.499895 2.147645 1.083730 2.135973 3.385363 32 H 3.059511 2.120151 3.403603 4.551958 4.773341 33 O 2.761297 2.444662 3.001841 4.317849 5.037553 34 H 3.613447 2.559856 3.132910 4.282218 4.867625 35 H 1.876367 2.783844 3.541638 4.591212 4.986206 36 O 3.089360 3.586335 4.335189 5.098788 5.218556 37 H 3.395681 3.216765 3.933128 4.490503 4.431485 21 22 23 24 25 21 C 0.000000 22 C 1.387433 0.000000 23 H 2.136182 1.084786 0.000000 24 H 1.083402 2.154925 2.470986 0.000000 25 O 2.344243 3.625368 4.479712 2.538521 0.000000 26 C 3.656077 4.809347 5.757267 3.963560 1.427388 27 H 4.360365 5.627585 6.496233 4.429714 2.016727 28 H 4.020714 5.035031 6.022234 4.453700 2.088144 29 H 4.023886 5.040037 6.029211 4.458485 2.088218 30 H 3.400070 3.858253 4.943008 4.292070 2.734845 31 H 3.854518 3.377460 4.280821 4.937828 4.573285 32 H 3.954148 2.568898 2.309276 4.632348 6.092637 33 O 4.724742 3.563966 3.827043 5.634184 6.373505 34 H 4.515247 3.446514 3.687545 5.359679 6.146102 35 H 4.476583 3.404325 3.487914 5.217330 6.229251 36 O 4.609545 3.764174 3.717858 5.144487 6.300150 37 H 3.798794 3.139528 3.174531 4.274033 5.440208 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092937 1.780052 0.000000 29 H 1.092906 1.780025 1.786108 0.000000 30 H 2.542767 3.623218 2.337378 2.341886 0.000000 31 H 4.867856 5.952562 4.660300 4.666105 2.442003 32 H 7.119299 8.040658 7.174289 7.209789 5.501714 33 O 7.079141 8.101228 6.848551 7.134928 4.994769 34 H 6.889095 7.869195 6.585198 7.089813 4.986049 35 H 7.074089 8.006895 7.359268 6.795207 5.369892 36 O 7.213820 8.038267 7.685886 6.890881 5.891800 37 H 6.406878 7.184274 6.942792 6.130754 5.322600 31 32 33 34 35 31 H 0.000000 32 H 3.779372 0.000000 33 O 2.836757 2.073846 0.000000 34 H 3.146847 2.331251 0.966304 0.000000 35 H 3.730563 2.528929 3.519536 4.216300 0.000000 36 O 4.707045 3.456959 4.786368 5.387397 1.359266 37 H 4.491201 3.500686 4.876559 5.346755 1.849749 36 37 36 O 0.000000 37 H 0.965092 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672919 0.851090 -0.323422 2 6 0 0.178793 -0.375426 -0.070211 3 6 0 1.626512 -0.237594 -0.115824 4 6 0 2.308819 0.959498 0.217814 5 6 0 3.683548 1.025217 0.257794 6 6 0 4.443742 -0.113403 -0.039036 7 6 0 3.806942 -1.315756 -0.376873 8 6 0 2.432928 -1.366517 -0.411975 9 1 0 1.946785 -2.298255 -0.677774 10 1 0 4.401069 -2.187367 -0.611448 11 7 0 5.869072 -0.046700 -0.005319 12 8 0 6.415949 1.028986 0.293494 13 8 0 6.526682 -1.067030 -0.273427 14 1 0 4.185225 1.948154 0.511398 15 1 0 1.743409 1.853699 0.444405 16 1 0 -0.159253 -1.220227 -0.675986 17 6 0 -2.156197 0.576422 -0.161954 18 6 0 -2.838429 -0.266565 -1.037690 19 6 0 -4.199527 -0.525717 -0.893067 20 6 0 -4.907472 0.067351 0.154193 21 6 0 -4.239848 0.917638 1.038745 22 6 0 -2.884942 1.166732 0.873968 23 1 0 -2.383985 1.834090 1.567103 24 1 0 -4.796908 1.379770 1.844896 25 8 0 -6.240557 -0.116987 0.388982 26 6 0 -6.970519 -0.973137 -0.489425 27 1 0 -7.994007 -0.972168 -0.122161 28 1 0 -6.951455 -0.596069 -1.515080 29 1 0 -6.576404 -1.992243 -0.466167 30 1 0 -4.690703 -1.184162 -1.595575 31 1 0 -2.305859 -0.730204 -1.859808 32 1 0 -0.405549 1.635982 0.392666 33 8 0 -0.386635 1.349296 -1.661182 34 1 0 -0.956978 2.112632 -1.821711 35 1 0 -0.090330 -0.758888 1.141476 36 8 0 -0.366355 -1.173859 2.406076 37 1 0 -1.309828 -1.000068 2.511231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0647214 0.0967016 0.0960938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.5240324981 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.26D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.97D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999912 0.013267 -0.000083 -0.000058 Ang= 1.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25264812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2216 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2043 580. Error on total polarization charges = 0.02436 SCF Done: E(RB3LYP) = -1012.42311672 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014951 0.000015895 0.000021792 2 6 0.000003938 -0.000051889 -0.000017566 3 6 0.000016805 -0.000031570 0.000008850 4 6 -0.000001262 -0.000004502 -0.000002874 5 6 0.000005041 -0.000006685 0.000003765 6 6 0.000034891 -0.000032948 -0.000025157 7 6 0.000001393 0.000000085 -0.000000957 8 6 -0.000004394 0.000005920 0.000000911 9 1 -0.000000017 0.000000449 0.000000733 10 1 -0.000000291 0.000000066 0.000000206 11 7 -0.000067590 0.000153545 0.000074283 12 8 0.000003619 -0.000055606 -0.000031935 13 8 0.000029238 -0.000056590 -0.000018483 14 1 0.000001648 -0.000000275 -0.000002989 15 1 0.000002144 -0.000002188 -0.000003433 16 1 -0.000018716 0.000014967 -0.000009756 17 6 0.000011519 0.000024718 0.000008199 18 6 -0.000004550 -0.000017398 -0.000002116 19 6 0.000009706 -0.000009409 0.000008724 20 6 -0.000007332 0.000003249 -0.000010142 21 6 -0.000023726 0.000005414 0.000005208 22 6 0.000002154 0.000014223 0.000032493 23 1 0.000004450 -0.000002027 -0.000000002 24 1 0.000000987 -0.000001046 -0.000002266 25 8 0.000015457 -0.000022126 -0.000001320 26 6 -0.000004865 0.000006403 0.000008952 27 1 -0.000000622 0.000002526 0.000005557 28 1 0.000004111 0.000005785 -0.000001144 29 1 0.000003151 -0.000000008 -0.000002249 30 1 -0.000001419 0.000002562 -0.000000622 31 1 0.000003260 -0.000005635 0.000006798 32 1 -0.000027502 0.000009108 -0.000015545 33 8 -0.000025744 -0.000020036 0.000011584 34 1 0.000021174 0.000018995 -0.000002511 35 1 -0.000015726 0.000022072 -0.000015631 36 8 -0.000002172 0.000084953 -0.000006210 37 1 0.000016294 -0.000070998 -0.000025146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153545 RMS 0.000025671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157271 RMS 0.000029066 Search for a saddle point. Step number 37 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 22 24 26 27 28 30 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07954 0.00035 0.00083 0.00166 0.00265 Eigenvalues --- 0.00373 0.00503 0.00818 0.01163 0.01269 Eigenvalues --- 0.01420 0.01616 0.01701 0.01749 0.01787 Eigenvalues --- 0.01885 0.01982 0.02018 0.02080 0.02150 Eigenvalues --- 0.02190 0.02344 0.02514 0.02538 0.02609 Eigenvalues --- 0.02686 0.02730 0.02756 0.02904 0.04536 Eigenvalues --- 0.04726 0.05534 0.05923 0.06177 0.07393 Eigenvalues --- 0.08096 0.08417 0.08496 0.09181 0.10084 Eigenvalues --- 0.10713 0.10736 0.11039 0.11108 0.11511 Eigenvalues --- 0.11811 0.11900 0.12517 0.12601 0.13914 Eigenvalues --- 0.14383 0.15244 0.15742 0.16382 0.16734 Eigenvalues --- 0.17175 0.17434 0.17503 0.17952 0.18282 Eigenvalues --- 0.19127 0.19340 0.19622 0.19758 0.20301 Eigenvalues --- 0.21023 0.21256 0.24582 0.24941 0.25662 Eigenvalues --- 0.27979 0.28665 0.29668 0.30719 0.31386 Eigenvalues --- 0.31684 0.32880 0.33172 0.33470 0.33622 Eigenvalues --- 0.33884 0.34684 0.35072 0.35308 0.35572 Eigenvalues --- 0.35807 0.36014 0.36048 0.36387 0.36546 Eigenvalues --- 0.37333 0.39442 0.41111 0.41205 0.42303 Eigenvalues --- 0.42686 0.43557 0.43650 0.44663 0.46058 Eigenvalues --- 0.49094 0.50663 0.51185 0.52596 0.55533 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70008 -0.65881 0.12236 -0.09086 0.08617 D19 D5 D20 D7 A11 1 0.05931 0.05464 0.05453 -0.05329 0.05271 RFO step: Lambda0=4.580623110D-09 Lambda=-2.63767770D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08158074 RMS(Int)= 0.00102723 Iteration 2 RMS(Cart)= 0.00222457 RMS(Int)= 0.00002153 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 -0.00006 0.00000 0.00134 0.00134 2.86343 R2 2.86693 -0.00003 0.00000 0.00036 0.00036 2.86728 R3 2.07037 -0.00000 0.00000 0.00064 0.00064 2.07101 R4 2.75133 -0.00001 0.00000 -0.00150 -0.00150 2.74983 R5 2.74952 0.00002 0.00000 -0.00045 -0.00045 2.74906 R6 2.06571 -0.00000 0.00000 -0.00054 -0.00054 2.06517 R7 2.45494 0.00002 0.00000 -0.00099 -0.00099 2.45395 R8 2.67907 0.00000 0.00000 0.00015 0.00015 2.67922 R9 2.68080 0.00000 0.00000 -0.00058 -0.00058 2.68022 R10 2.60192 0.00000 0.00000 -0.00022 -0.00022 2.60171 R11 2.04460 0.00000 0.00000 0.00009 0.00009 2.04469 R12 2.64728 -0.00000 0.00000 0.00070 0.00070 2.64797 R13 2.04214 0.00000 0.00000 -0.00011 -0.00011 2.04203 R14 2.64919 0.00000 0.00000 0.00029 0.00029 2.64948 R15 2.69719 -0.00002 0.00000 -0.00126 -0.00126 2.69592 R16 2.59913 0.00000 0.00000 0.00029 0.00029 2.59941 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.04852 0.00000 0.00000 0.00001 0.00001 2.04853 R19 2.34924 -0.00001 0.00000 -0.00038 -0.00038 2.34887 R20 2.34920 0.00001 0.00000 -0.00062 -0.00062 2.34858 R21 2.63411 0.00001 0.00000 -0.00019 -0.00019 2.63391 R22 2.64066 -0.00000 0.00000 -0.00038 -0.00038 2.64029 R23 2.63253 -0.00002 0.00000 -0.00001 -0.00001 2.63252 R24 2.04795 0.00001 0.00000 -0.00002 -0.00002 2.04793 R25 2.63863 0.00000 0.00000 -0.00014 -0.00014 2.63849 R26 2.04258 -0.00000 0.00000 0.00002 0.00002 2.04260 R27 2.63963 0.00000 0.00000 0.00002 0.00002 2.63965 R28 2.58155 -0.00002 0.00000 0.00039 0.00039 2.58194 R29 2.62187 0.00002 0.00000 0.00026 0.00026 2.62213 R30 2.04733 0.00000 0.00000 0.00001 0.00001 2.04734 R31 2.04995 0.00000 0.00000 -0.00004 -0.00004 2.04990 R32 2.69737 -0.00001 0.00000 -0.00126 -0.00126 2.69611 R33 2.05486 -0.00000 0.00000 0.00001 0.00001 2.05488 R34 2.06535 -0.00000 0.00000 0.00012 0.00012 2.06547 R35 2.06529 -0.00000 0.00000 -0.00010 -0.00010 2.06520 R36 1.82605 0.00000 0.00000 -0.00002 -0.00002 1.82603 R37 2.56864 -0.00001 0.00000 0.00293 0.00293 2.57157 R38 1.82376 -0.00001 0.00000 0.00011 0.00011 1.82387 A1 1.96644 -0.00010 0.00000 -0.00669 -0.00669 1.95975 A2 1.91097 0.00001 0.00000 -0.00074 -0.00075 1.91022 A3 1.89668 0.00005 0.00000 0.00499 0.00499 1.90167 A4 1.87417 0.00002 0.00000 0.00109 0.00108 1.87525 A5 1.93049 0.00002 0.00000 0.00081 0.00082 1.93131 A6 1.88328 -0.00001 0.00000 0.00072 0.00072 1.88399 A7 2.06870 0.00005 0.00000 0.00052 0.00043 2.06913 A8 1.93831 0.00002 0.00000 0.00410 0.00419 1.94250 A9 1.85300 -0.00015 0.00000 -0.01950 -0.01949 1.83351 A10 1.94286 -0.00004 0.00000 0.00344 0.00338 1.94624 A11 1.83727 0.00008 0.00000 0.00017 0.00009 1.83735 A12 1.79743 0.00003 0.00000 0.01103 0.01104 1.80847 A13 2.15494 0.00001 0.00000 -0.00300 -0.00300 2.15194 A14 2.09067 -0.00001 0.00000 0.00251 0.00251 2.09319 A15 2.03477 -0.00000 0.00000 0.00042 0.00042 2.03519 A16 2.12664 -0.00000 0.00000 0.00004 0.00004 2.12668 A17 2.08937 0.00000 0.00000 -0.00093 -0.00093 2.08843 A18 2.06717 -0.00000 0.00000 0.00090 0.00090 2.06807 A19 2.09077 0.00000 0.00000 0.00001 0.00001 2.09079 A20 2.10725 -0.00000 0.00000 -0.00032 -0.00032 2.10692 A21 2.08515 0.00000 0.00000 0.00031 0.00031 2.08547 A22 2.09632 -0.00000 0.00000 -0.00056 -0.00056 2.09576 A23 2.09315 -0.00000 0.00000 0.00202 0.00202 2.09517 A24 2.09370 0.00001 0.00000 -0.00145 -0.00145 2.09224 A25 2.08471 -0.00000 0.00000 0.00059 0.00059 2.08530 A26 2.08789 0.00000 0.00000 -0.00055 -0.00055 2.08733 A27 2.11057 -0.00000 0.00000 -0.00004 -0.00004 2.11053 A28 2.13315 0.00000 0.00000 -0.00051 -0.00051 2.13265 A29 2.07174 -0.00000 0.00000 0.00037 0.00037 2.07211 A30 2.07829 -0.00000 0.00000 0.00013 0.00013 2.07842 A31 2.07764 -0.00003 0.00000 0.00160 0.00159 2.07922 A32 2.07694 0.00003 0.00000 0.00008 0.00007 2.07702 A33 2.12860 0.00000 0.00000 -0.00166 -0.00167 2.12693 A34 2.11899 -0.00005 0.00000 -0.00242 -0.00243 2.11656 A35 2.10865 0.00004 0.00000 0.00194 0.00193 2.11059 A36 2.05554 0.00002 0.00000 0.00050 0.00049 2.05603 A37 2.12408 -0.00000 0.00000 -0.00012 -0.00012 2.12396 A38 2.08841 -0.00000 0.00000 -0.00099 -0.00099 2.08742 A39 2.07067 0.00000 0.00000 0.00109 0.00109 2.07176 A40 2.08774 -0.00000 0.00000 -0.00014 -0.00014 2.08760 A41 2.08270 0.00000 0.00000 0.00034 0.00034 2.08304 A42 2.11275 -0.00000 0.00000 -0.00020 -0.00020 2.11255 A43 2.08424 0.00001 0.00000 0.00013 0.00013 2.08437 A44 2.17287 -0.00001 0.00000 -0.00095 -0.00095 2.17192 A45 2.02607 -0.00000 0.00000 0.00082 0.00082 2.02689 A46 2.09535 -0.00000 0.00000 0.00004 0.00004 2.09540 A47 2.07728 0.00000 0.00000 0.00008 0.00008 2.07736 A48 2.11053 0.00000 0.00000 -0.00013 -0.00013 2.11041 A49 2.11938 -0.00001 0.00000 -0.00042 -0.00042 2.11896 A50 2.08602 0.00000 0.00000 0.00037 0.00037 2.08639 A51 2.07778 0.00001 0.00000 0.00005 0.00005 2.07783 A52 2.06486 -0.00000 0.00000 -0.00140 -0.00140 2.06346 A53 1.84727 0.00000 0.00000 0.00045 0.00045 1.84772 A54 1.94084 -0.00001 0.00000 -0.00042 -0.00042 1.94042 A55 1.94098 0.00000 0.00000 0.00017 0.00017 1.94115 A56 1.91035 0.00001 0.00000 0.00007 0.00007 1.91042 A57 1.91035 0.00000 0.00000 -0.00002 -0.00002 1.91033 A58 1.91281 0.00000 0.00000 -0.00022 -0.00022 1.91259 A59 1.88273 -0.00001 0.00000 -0.00085 -0.00085 1.88188 A60 1.81823 -0.00014 0.00000 -0.00890 -0.00890 1.80932 A61 3.13624 0.00016 0.00000 0.01276 0.01272 3.14896 A62 3.15219 -0.00008 0.00000 -0.02125 -0.02126 3.13093 D1 -3.08138 -0.00001 0.00000 -0.05563 -0.05566 -3.13704 D2 0.91989 -0.00002 0.00000 -0.06560 -0.06560 0.85429 D3 -1.02166 0.00002 0.00000 -0.07010 -0.07010 -1.09176 D4 -0.99706 -0.00003 0.00000 -0.05906 -0.05907 -1.05613 D5 3.00422 -0.00005 0.00000 -0.06903 -0.06902 2.93520 D6 1.06267 -0.00001 0.00000 -0.07353 -0.07352 0.98915 D7 1.05605 -0.00001 0.00000 -0.05574 -0.05575 1.00030 D8 -1.22585 -0.00002 0.00000 -0.06571 -0.06570 -1.29155 D9 3.11578 0.00001 0.00000 -0.07021 -0.07020 3.04558 D10 -1.16576 -0.00003 0.00000 -0.04187 -0.04187 -1.20763 D11 1.97820 -0.00004 0.00000 -0.04637 -0.04637 1.93183 D12 3.01187 -0.00000 0.00000 -0.03759 -0.03759 2.97428 D13 -0.12736 -0.00001 0.00000 -0.04209 -0.04208 -0.16944 D14 0.96097 -0.00001 0.00000 -0.03954 -0.03954 0.92144 D15 -2.17826 -0.00002 0.00000 -0.04403 -0.04403 -2.22229 D16 3.10865 -0.00002 0.00000 0.03156 0.03156 3.14021 D17 0.94140 0.00005 0.00000 0.03602 0.03602 0.97742 D18 -1.10390 0.00002 0.00000 0.03383 0.03384 -1.07006 D19 0.51678 -0.00005 0.00000 0.00904 0.00902 0.52580 D20 -2.70805 -0.00005 0.00000 0.00809 0.00807 -2.69999 D21 2.79664 -0.00001 0.00000 0.01933 0.01934 2.81598 D22 -0.42820 -0.00001 0.00000 0.01838 0.01839 -0.40980 D23 -1.55119 0.00005 0.00000 0.03373 0.03374 -1.51745 D24 1.50717 0.00005 0.00000 0.03278 0.03279 1.53995 D25 0.63542 -0.00002 0.00000 -0.02652 -0.02669 0.60873 D26 2.84501 0.00000 0.00000 -0.04063 -0.04062 2.80440 D27 -1.40336 0.00004 0.00000 -0.02710 -0.02694 -1.43031 D28 3.05701 -0.00000 0.00000 -0.00294 -0.00294 3.05407 D29 -0.08994 -0.00000 0.00000 -0.00196 -0.00195 -0.09189 D30 -0.00380 -0.00000 0.00000 -0.00212 -0.00212 -0.00592 D31 3.13243 -0.00000 0.00000 -0.00113 -0.00113 3.13130 D32 -3.06080 -0.00000 0.00000 0.00191 0.00191 -3.05889 D33 0.08442 0.00000 0.00000 0.00233 0.00233 0.08675 D34 0.00315 0.00000 0.00000 0.00085 0.00085 0.00401 D35 -3.13480 0.00000 0.00000 0.00127 0.00127 -3.13353 D36 0.00184 0.00000 0.00000 0.00197 0.00197 0.00381 D37 3.13824 0.00000 0.00000 0.00235 0.00235 3.14058 D38 -3.13446 0.00000 0.00000 0.00100 0.00100 -3.13346 D39 0.00193 0.00000 0.00000 0.00138 0.00138 0.00331 D40 0.00096 0.00000 0.00000 -0.00050 -0.00050 0.00046 D41 3.13586 0.00000 0.00000 0.00088 0.00088 3.13674 D42 -3.13550 0.00000 0.00000 -0.00087 -0.00087 -3.13637 D43 -0.00060 0.00000 0.00000 0.00051 0.00051 -0.00009 D44 -0.00160 -0.00000 0.00000 -0.00073 -0.00073 -0.00233 D45 3.13383 -0.00000 0.00000 -0.00102 -0.00102 3.13281 D46 -3.13650 -0.00000 0.00000 -0.00212 -0.00212 -3.13862 D47 -0.00107 -0.00000 0.00000 -0.00241 -0.00241 -0.00348 D48 0.00385 -0.00006 0.00000 -0.00576 -0.00576 -0.00191 D49 -3.13995 0.00007 0.00000 0.00189 0.00189 -3.13806 D50 3.13877 -0.00006 0.00000 -0.00438 -0.00438 3.13438 D51 -0.00503 0.00007 0.00000 0.00327 0.00327 -0.00176 D52 -0.00054 0.00000 0.00000 0.00053 0.00053 -0.00001 D53 3.13740 0.00000 0.00000 0.00011 0.00011 3.13752 D54 -3.13589 0.00000 0.00000 0.00082 0.00082 -3.13506 D55 0.00206 -0.00000 0.00000 0.00040 0.00040 0.00246 D56 3.13867 -0.00000 0.00000 -0.00325 -0.00324 3.13543 D57 -0.01176 -0.00000 0.00000 -0.00479 -0.00478 -0.01654 D58 -0.00522 0.00001 0.00000 0.00112 0.00112 -0.00410 D59 3.12754 0.00000 0.00000 -0.00042 -0.00042 3.12712 D60 -3.13415 0.00001 0.00000 0.00464 0.00465 -3.12951 D61 0.00639 0.00000 0.00000 0.00554 0.00555 0.01194 D62 0.00972 -0.00000 0.00000 0.00031 0.00031 0.01003 D63 -3.13293 -0.00000 0.00000 0.00121 0.00121 -3.13172 D64 -0.00202 -0.00000 0.00000 -0.00179 -0.00179 -0.00381 D65 3.13941 -0.00000 0.00000 -0.00312 -0.00312 3.13629 D66 -3.13486 -0.00000 0.00000 -0.00025 -0.00025 -3.13511 D67 0.00658 -0.00000 0.00000 -0.00159 -0.00158 0.00499 D68 0.00495 -0.00000 0.00000 0.00101 0.00101 0.00596 D69 -3.14141 0.00000 0.00000 0.00070 0.00070 -3.14071 D70 -3.13648 -0.00000 0.00000 0.00236 0.00236 -3.13411 D71 0.00035 0.00000 0.00000 0.00206 0.00206 0.00240 D72 -0.00056 0.00000 0.00000 0.00038 0.00038 -0.00018 D73 3.13423 0.00000 0.00000 -0.00043 -0.00043 3.13380 D74 -3.13778 0.00000 0.00000 0.00067 0.00067 -3.13711 D75 -0.00299 -0.00000 0.00000 -0.00014 -0.00014 -0.00313 D76 0.00065 -0.00000 0.00000 -0.00233 -0.00233 -0.00168 D77 3.13761 0.00000 0.00000 -0.00263 -0.00263 3.13498 D78 -0.00696 -0.00000 0.00000 -0.00105 -0.00105 -0.00801 D79 3.13568 -0.00000 0.00000 -0.00195 -0.00195 3.13373 D80 3.14157 0.00000 0.00000 -0.00023 -0.00023 3.14134 D81 0.00102 0.00000 0.00000 -0.00112 -0.00112 -0.00010 D82 -3.13991 -0.00001 0.00000 -0.00362 -0.00362 3.13965 D83 -1.06685 -0.00001 0.00000 -0.00350 -0.00350 -1.07034 D84 1.07014 -0.00001 0.00000 -0.00396 -0.00396 1.06618 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.338134 0.001800 NO RMS Displacement 0.081760 0.001200 NO Predicted change in Energy=-1.397653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008515 0.107809 0.066664 2 6 0 0.041515 0.072894 1.581164 3 6 0 1.333081 0.004850 2.247120 4 6 0 2.518384 0.563364 1.705616 5 6 0 3.703657 0.571217 2.406008 6 6 0 3.757689 0.011436 3.689448 7 6 0 2.608120 -0.555244 4.257858 8 6 0 1.430425 -0.553872 3.547104 9 1 0 0.546428 -0.997137 3.991170 10 1 0 2.660584 -0.992080 5.244856 11 7 0 4.984490 0.011361 4.417601 12 8 0 5.996966 0.510524 3.897317 13 8 0 5.011402 -0.493667 5.552861 14 1 0 4.596561 1.001066 1.975155 15 1 0 2.502358 0.994417 0.713314 16 1 0 -0.652833 -0.672834 1.976224 17 6 0 -1.406183 0.184613 -0.476417 18 6 0 -2.283463 -0.892713 -0.364846 19 6 0 -3.586360 -0.829279 -0.853800 20 6 0 -4.036110 0.340570 -1.469137 21 6 0 -3.168807 1.428675 -1.591550 22 6 0 -1.872589 1.342532 -1.103952 23 1 0 -1.210578 2.194750 -1.214297 24 1 0 -3.522270 2.330619 -2.076657 25 8 0 -5.291220 0.510824 -1.981489 26 6 0 -6.211359 -0.575508 -1.887919 27 1 0 -7.132138 -0.225720 -2.348616 28 1 0 -5.843976 -1.451797 -2.428099 29 1 0 -6.404181 -0.841912 -0.845719 30 1 0 -4.233128 -1.689241 -0.751338 31 1 0 -1.947801 -1.809984 0.104615 32 1 0 0.545778 0.994053 -0.289679 33 8 0 0.692898 -1.068562 -0.448341 34 1 0 0.661106 -1.030448 -1.413361 35 1 0 -0.477475 1.202714 1.955931 36 8 0 -1.020714 2.392094 2.332874 37 1 0 -1.695616 2.557061 1.662945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515262 0.000000 3 C 2.553325 1.454741 0.000000 4 C 3.032019 2.528029 1.417782 0.000000 5 C 4.397881 3.786816 2.442467 1.376765 0.000000 6 C 5.214419 4.273007 2.821184 2.403350 1.401247 7 C 4.976314 3.761212 2.445915 2.788060 2.428676 8 C 3.817475 2.487333 1.418310 2.413078 2.781278 9 H 4.112421 2.684778 2.159748 3.398165 3.865303 10 H 5.920887 4.627779 3.426741 3.868572 3.404550 11 N 6.610619 5.699313 4.247801 3.706919 2.449587 12 O 7.120227 6.404958 4.972995 4.111797 2.736230 13 O 7.449095 6.387108 4.970562 4.704652 3.570275 14 H 5.048804 4.665317 3.422968 2.140807 1.080594 15 H 2.724607 2.767330 2.167720 1.082002 2.118355 16 H 2.166381 1.092841 2.115773 3.414386 4.550976 17 C 1.517302 2.518323 3.866980 4.506323 5.879481 18 C 2.537796 3.181961 4.550537 5.428141 6.757687 19 C 3.827337 4.461440 5.874724 6.764464 8.107533 20 C 4.332649 5.099315 6.538462 7.286295 8.658749 21 C 3.819651 4.712793 6.085200 6.630551 7.996653 22 C 2.536421 3.533500 4.826531 5.270808 6.633948 23 H 2.735392 3.726206 4.821542 5.009238 6.316024 24 H 4.690539 5.583685 6.904976 7.342907 8.683536 25 O 5.696011 6.428245 7.875183 8.636401 10.008076 26 C 6.555467 7.180069 8.622873 9.508888 10.865557 27 H 7.545444 8.184964 9.635034 10.497239 11.859848 28 H 6.550409 7.282711 8.688478 9.543456 10.891211 29 H 6.546532 6.947922 8.375434 9.385962 10.711631 30 H 4.678679 5.178634 6.545485 7.529526 8.835782 31 H 2.739807 3.111720 4.318349 5.304978 6.550229 32 H 1.095930 2.145430 2.834382 2.838639 4.173454 33 O 1.455148 2.417873 2.971120 3.261152 4.461037 34 H 1.977871 3.250913 3.862966 3.964560 5.139068 35 H 2.237037 1.298574 2.190385 3.073532 4.252437 36 O 3.378310 2.659339 3.353601 4.032731 5.063657 37 H 3.383934 3.032391 4.003505 4.662021 5.800678 6 7 8 9 10 6 C 0.000000 7 C 1.402044 0.000000 8 C 2.399166 1.375551 0.000000 9 H 3.379416 2.125316 1.084034 0.000000 10 H 2.151738 1.080621 2.141888 2.457929 0.000000 11 N 1.426621 2.448202 3.702517 4.571138 2.663040 12 O 2.303619 3.570732 4.702009 5.655989 3.899375 13 O 2.302006 2.730675 4.104886 4.756927 2.422731 14 H 2.149855 3.403929 3.861771 4.945777 4.290872 15 H 3.376312 3.869940 3.402441 4.305379 4.950362 16 H 4.780802 3.981645 2.611853 2.367151 4.665255 17 C 6.637017 6.251031 4.977994 5.016827 7.117315 18 C 7.331461 6.738759 5.404733 5.195581 7.478118 19 C 8.676576 8.035903 6.679217 6.370389 8.731806 20 C 9.352146 8.817412 7.472998 7.252866 9.575979 21 C 8.824616 8.457210 7.175596 7.131219 9.304746 22 C 7.513224 7.240671 6.011536 6.106223 8.142938 23 H 7.314181 7.217299 6.099242 6.353903 8.176945 24 H 9.572063 9.275558 8.029705 8.027876 10.142612 25 O 10.690728 10.122526 8.768091 8.486739 10.849423 26 C 11.438245 10.749614 9.377463 8.967115 11.391286 27 H 12.454027 11.773985 10.401186 9.987409 12.415536 28 H 11.478563 10.814055 9.456545 9.069234 11.463557 29 H 11.160625 10.360997 8.986707 8.469389 10.921888 30 H 9.298711 8.554570 7.200103 6.768644 9.163167 31 H 6.980059 6.291282 4.984071 4.689052 6.951853 32 H 5.207242 5.228162 4.230789 4.721282 6.248857 33 O 5.261239 5.106847 4.095416 4.442501 6.024129 34 H 6.059126 6.014932 5.042339 5.405850 6.952067 35 H 4.728725 4.232043 3.042615 3.167005 5.047927 36 O 5.508263 5.055769 4.020093 4.085678 5.786556 37 H 6.350233 5.911190 4.795840 4.804135 6.663555 11 12 13 14 15 11 N 0.000000 12 O 1.242967 0.000000 13 O 1.242817 2.172685 0.000000 14 H 2.663746 2.428265 3.899526 0.000000 15 H 4.566084 4.752296 5.650745 2.444990 0.000000 16 H 6.181250 7.022163 6.701343 5.509817 3.785485 17 C 8.051219 8.604788 8.831628 6.535269 4.165085 18 C 8.747131 9.418101 9.401785 7.509777 5.256213 19 C 10.097218 10.779997 10.727510 8.849484 6.546312 20 C 10.776516 11.379382 11.483113 9.317855 6.924028 21 C 10.227166 10.722969 11.029679 8.556003 6.137026 22 C 8.903881 9.361348 9.750596 7.172685 4.750137 23 H 8.652417 8.995215 9.577841 6.732039 4.352283 24 H 10.950768 11.384945 11.790238 9.170623 6.772409 25 O 12.115611 12.727274 12.803103 10.661313 8.260489 26 C 12.862777 13.553289 13.465596 11.585339 9.228214 27 H 13.879862 14.557716 14.490366 12.560350 10.182713 28 H 12.894190 13.567222 13.507516 11.593533 9.247364 29 H 12.575072 13.345933 13.091167 11.505226 9.226544 30 H 10.703945 11.450056 11.253162 9.624704 7.396890 31 H 8.365154 9.104322 8.935692 7.364075 5.295195 32 H 6.544183 6.890587 7.502692 4.640945 2.198681 33 O 6.577339 7.036434 7.415822 5.039373 2.979844 34 H 7.333289 7.684354 8.230520 5.576459 3.465982 35 H 6.108372 6.794593 6.778155 5.078079 3.235257 36 O 6.787963 7.432067 7.421749 5.797991 4.121712 37 H 7.661105 8.267802 8.332015 6.489229 4.578934 16 17 18 19 20 16 H 0.000000 17 C 2.705217 0.000000 18 C 2.861453 1.393808 0.000000 19 C 4.079105 2.433838 1.393068 0.000000 20 C 4.933971 2.815374 2.410854 1.396231 0.000000 21 C 4.845150 2.428591 2.770826 2.411842 1.396844 22 C 3.877756 1.397179 2.389856 2.777832 2.412076 23 H 4.325915 2.150204 3.377140 3.862519 3.389183 24 H 5.803469 3.412321 3.854193 3.388871 2.143224 25 O 6.211214 4.179135 3.691889 2.444198 1.366306 26 C 6.770398 5.065554 4.224776 2.832741 2.397141 27 H 7.802919 6.038217 5.281085 3.895035 3.267959 28 H 6.852213 5.116729 4.152932 2.821839 2.720399 29 H 6.408584 5.115674 4.148992 2.817861 2.719315 30 H 4.614237 3.402723 2.141267 1.080898 2.161986 31 H 2.544204 2.146943 1.083720 2.136637 3.385648 32 H 3.057695 2.121371 3.401491 4.551630 4.776176 33 O 2.801091 2.444867 2.982720 4.305079 5.038967 34 H 3.652891 2.574474 3.128712 4.288886 4.893530 35 H 1.883837 2.795594 3.610874 4.657118 5.013807 36 O 3.107461 3.593560 4.434206 5.207175 5.268458 37 H 3.408483 3.207670 4.044557 4.623442 4.494517 21 22 23 24 25 21 C 0.000000 22 C 1.387571 0.000000 23 H 2.136317 1.084763 0.000000 24 H 1.083406 2.154976 2.471042 0.000000 25 O 2.345025 3.626134 4.480606 2.539664 0.000000 26 C 3.655367 4.808161 5.756380 3.963887 1.426720 27 H 4.360982 5.627740 6.496940 4.431701 2.016496 28 H 4.019138 5.033245 6.019884 4.452023 2.087315 29 H 4.022371 5.037242 6.027493 4.459324 2.087714 30 H 3.400020 3.858513 4.943230 4.291977 2.733700 31 H 3.854445 3.377077 4.280294 4.937762 4.573448 32 H 3.960038 2.575456 2.319779 4.639904 6.096415 33 O 4.738764 3.581189 3.854751 5.654510 6.376101 34 H 4.554917 3.485164 3.734264 5.407159 6.174825 35 H 4.458581 3.365825 3.401752 5.177327 6.257326 36 O 4.576415 3.693108 3.557725 5.070062 6.355323 37 H 3.746369 3.026900 2.940247 4.168041 5.513379 26 27 28 29 30 26 C 0.000000 27 H 1.087394 0.000000 28 H 1.092999 1.780152 0.000000 29 H 1.092855 1.779975 1.785977 0.000000 30 H 2.538822 3.619040 2.337251 2.332455 0.000000 31 H 4.865393 5.950259 4.660807 4.658285 2.443348 32 H 7.118764 8.042229 7.168262 7.209846 5.500103 33 O 7.069954 8.096456 6.840836 7.111807 4.974211 34 H 6.903836 7.890306 6.597221 7.090560 4.982550 35 H 7.128442 8.053203 7.420612 6.866992 5.458720 36 O 7.318781 8.131346 7.791420 7.038747 6.040633 37 H 6.543207 7.307001 7.072233 6.325899 5.504435 31 32 33 34 35 31 H 0.000000 32 H 3.773066 0.000000 33 O 2.797992 2.073933 0.000000 34 H 3.117422 2.318311 0.966295 0.000000 35 H 3.829566 2.476560 3.508417 4.199465 0.000000 36 O 4.845832 3.359494 4.758966 5.345707 1.360815 37 H 4.643605 3.358509 4.827801 5.280910 1.844983 36 37 36 O 0.000000 37 H 0.965148 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.676001 0.772002 -0.473452 2 6 0 0.172376 -0.348006 0.093872 3 6 0 1.619486 -0.248684 -0.016940 4 6 0 2.316035 0.986105 -0.031842 5 6 0 3.691564 1.044291 -0.035750 6 6 0 4.438594 -0.141205 -0.029457 7 6 0 3.786749 -1.382467 -0.019771 8 6 0 2.411869 -1.425002 -0.013729 9 1 0 1.914474 -2.388181 -0.010112 10 1 0 4.370480 -2.291856 -0.023220 11 7 0 5.864158 -0.087214 -0.039453 12 8 0 6.427618 1.020581 -0.055798 13 8 0 6.507501 -1.150558 -0.037476 14 1 0 4.203759 1.995704 -0.048111 15 1 0 1.760128 1.914292 -0.044576 16 1 0 -0.188625 -1.325417 -0.235746 17 6 0 -2.160165 0.526515 -0.275467 18 6 0 -2.824606 -0.485351 -0.966368 19 6 0 -4.185324 -0.723152 -0.785990 20 6 0 -4.910249 0.063872 0.110973 21 6 0 -4.260192 1.083997 0.809501 22 6 0 -2.905558 1.308913 0.610171 23 1 0 -2.418780 2.110245 1.155719 24 1 0 -4.830531 1.695447 1.498421 25 8 0 -6.244715 -0.083404 0.364549 26 6 0 -6.954825 -1.106886 -0.330980 27 1 0 -7.982379 -1.046635 0.019632 28 1 0 -6.928366 -0.941657 -1.411094 29 1 0 -6.549361 -2.095479 -0.101603 30 1 0 -4.663467 -1.514934 -1.345275 31 1 0 -2.277525 -1.101026 -1.670710 32 1 0 -0.427707 1.710931 0.034312 33 8 0 -0.365954 0.930765 -1.886293 34 1 0 -0.915762 1.646673 -2.231132 35 1 0 -0.074057 -0.345110 1.368846 36 8 0 -0.340387 -0.327563 2.703229 37 1 0 -1.272431 -0.080719 2.746510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0579876 0.0966161 0.0963759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1556.0580668078 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.32D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.991642 0.129023 0.000081 0.000099 Ang= 14.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 24883200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2167 475. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2620 2523. Error on total polarization charges = 0.02438 SCF Done: E(RB3LYP) = -1012.42296104 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021927 -0.000193100 -0.000322994 2 6 0.000239687 0.000174327 0.000144487 3 6 -0.000031041 0.000305979 -0.000055386 4 6 0.000061026 0.000049522 0.000036589 5 6 0.000149601 -0.000026053 0.000155270 6 6 -0.000650272 0.000201485 -0.000063915 7 6 -0.000001436 0.000036566 -0.000009038 8 6 0.000008654 0.000014552 0.000021464 9 1 -0.000000283 -0.000001672 0.000012234 10 1 -0.000030988 0.000027556 -0.000007473 11 7 0.000658064 -0.000920836 -0.000309014 12 8 -0.000044559 0.000609450 -0.000448095 13 8 -0.000257852 0.000056944 0.000666404 14 1 0.000069372 0.000010826 -0.000017685 15 1 0.000001282 -0.000008062 0.000036175 16 1 0.000174860 -0.000140326 -0.000052784 17 6 -0.000013798 0.000016247 0.000022733 18 6 0.000023137 0.000041228 -0.000061743 19 6 0.000054906 0.000007255 -0.000039591 20 6 -0.000068442 -0.000031674 -0.000046485 21 6 -0.000024385 0.000011470 0.000004250 22 6 -0.000076137 0.000077790 -0.000110553 23 1 0.000014121 -0.000017067 -0.000042714 24 1 0.000015793 -0.000010563 -0.000010814 25 8 0.000351466 0.000261374 0.000044332 26 6 -0.000248948 -0.000192964 -0.000075187 27 1 -0.000005673 -0.000000333 -0.000005152 28 1 -0.000050572 -0.000007159 0.000019348 29 1 -0.000052744 0.000008957 0.000029611 30 1 0.000032653 -0.000000738 0.000077358 31 1 -0.000036492 0.000057910 0.000002436 32 1 0.000196946 -0.000160009 -0.000009677 33 8 -0.000109973 0.000014463 0.000048303 34 1 -0.000084345 -0.000092127 0.000029540 35 1 -0.000123703 -0.000190024 -0.000011165 36 8 -0.000138095 -0.000101168 0.000133447 37 1 -0.000023756 0.000109973 0.000215487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920836 RMS 0.000190225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845865 RMS 0.000206156 Search for a saddle point. Step number 38 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 22 24 25 26 27 28 30 32 33 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07950 0.00041 0.00109 0.00245 0.00368 Eigenvalues --- 0.00430 0.00509 0.00818 0.01174 0.01272 Eigenvalues --- 0.01421 0.01615 0.01701 0.01750 0.01787 Eigenvalues --- 0.01885 0.01993 0.02020 0.02088 0.02152 Eigenvalues --- 0.02191 0.02349 0.02515 0.02539 0.02610 Eigenvalues --- 0.02686 0.02730 0.02756 0.02905 0.04583 Eigenvalues --- 0.04736 0.05569 0.05951 0.06189 0.07395 Eigenvalues --- 0.08089 0.08417 0.08496 0.09259 0.10124 Eigenvalues --- 0.10713 0.10736 0.11039 0.11109 0.11513 Eigenvalues --- 0.11811 0.11900 0.12517 0.12601 0.13915 Eigenvalues --- 0.14390 0.15246 0.15743 0.16379 0.16735 Eigenvalues --- 0.17176 0.17436 0.17515 0.17954 0.18283 Eigenvalues --- 0.19127 0.19340 0.19624 0.19758 0.20301 Eigenvalues --- 0.21023 0.21258 0.24589 0.24953 0.25692 Eigenvalues --- 0.27986 0.28676 0.29672 0.30730 0.31393 Eigenvalues --- 0.31689 0.32880 0.33177 0.33471 0.33630 Eigenvalues --- 0.33886 0.34688 0.35073 0.35322 0.35573 Eigenvalues --- 0.35807 0.36014 0.36050 0.36388 0.36548 Eigenvalues --- 0.37337 0.39444 0.41113 0.41205 0.42317 Eigenvalues --- 0.42688 0.43558 0.43650 0.44668 0.46058 Eigenvalues --- 0.49098 0.50663 0.51185 0.52599 0.55599 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70029 -0.65871 0.12228 -0.09090 0.08621 D19 D20 D7 D5 A11 1 0.05937 0.05453 -0.05451 0.05369 0.05181 RFO step: Lambda0=6.096199680D-08 Lambda=-2.44866339D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07001667 RMS(Int)= 0.00076954 Iteration 2 RMS(Cart)= 0.00167469 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86343 0.00046 0.00000 -0.00085 -0.00085 2.86258 R2 2.86728 0.00016 0.00000 -0.00016 -0.00016 2.86713 R3 2.07101 -0.00003 0.00000 -0.00057 -0.00057 2.07043 R4 2.74983 -0.00006 0.00000 0.00066 0.00066 2.75050 R5 2.74906 -0.00007 0.00000 0.00027 0.00027 2.74933 R6 2.06517 -0.00003 0.00000 0.00053 0.00053 2.06570 R7 2.45395 0.00005 0.00000 0.00121 0.00121 2.45516 R8 2.67922 -0.00000 0.00000 -0.00012 -0.00012 2.67910 R9 2.68022 0.00006 0.00000 0.00055 0.00055 2.68077 R10 2.60171 -0.00010 0.00000 0.00016 0.00016 2.60187 R11 2.04469 -0.00004 0.00000 -0.00008 -0.00008 2.04460 R12 2.64797 -0.00020 0.00000 -0.00071 -0.00071 2.64726 R13 2.04203 0.00007 0.00000 0.00013 0.00013 2.04215 R14 2.64948 -0.00005 0.00000 -0.00036 -0.00036 2.64912 R15 2.69592 0.00026 0.00000 0.00137 0.00137 2.69729 R16 2.59941 -0.00001 0.00000 -0.00023 -0.00023 2.59918 R17 2.04208 -0.00002 0.00000 -0.00002 -0.00002 2.04206 R18 2.04853 0.00001 0.00000 -0.00001 -0.00001 2.04852 R19 2.34887 0.00040 0.00000 0.00050 0.00050 2.34937 R20 2.34858 0.00058 0.00000 0.00055 0.00055 2.34914 R21 2.63391 -0.00005 0.00000 0.00001 0.00001 2.63393 R22 2.64029 0.00011 0.00000 0.00041 0.00041 2.64069 R23 2.63252 0.00008 0.00000 0.00015 0.00015 2.63267 R24 2.04793 -0.00006 0.00000 0.00000 0.00000 2.04794 R25 2.63849 0.00010 0.00000 0.00006 0.00006 2.63856 R26 2.04260 -0.00001 0.00000 -0.00002 -0.00002 2.04258 R27 2.63965 -0.00006 0.00000 0.00007 0.00007 2.63972 R28 2.58194 0.00001 0.00000 -0.00054 -0.00054 2.58141 R29 2.62213 -0.00009 0.00000 -0.00031 -0.00031 2.62182 R30 2.04734 -0.00001 0.00000 -0.00000 -0.00000 2.04734 R31 2.04990 -0.00000 0.00000 0.00002 0.00002 2.04993 R32 2.69611 0.00038 0.00000 0.00120 0.00120 2.69731 R33 2.05488 0.00001 0.00000 -0.00002 -0.00002 2.05485 R34 2.06547 -0.00002 0.00000 -0.00010 -0.00010 2.06537 R35 2.06520 0.00003 0.00000 0.00010 0.00010 2.06530 R36 1.82603 -0.00003 0.00000 0.00001 0.00001 1.82604 R37 2.57157 0.00017 0.00000 -0.00245 -0.00245 2.56911 R38 1.82387 -0.00011 0.00000 -0.00015 -0.00015 1.82372 A1 1.95975 0.00041 0.00000 0.00484 0.00484 1.96459 A2 1.91022 0.00005 0.00000 0.00117 0.00116 1.91139 A3 1.90167 -0.00034 0.00000 -0.00471 -0.00470 1.89697 A4 1.87525 -0.00024 0.00000 -0.00114 -0.00115 1.87410 A5 1.93131 0.00002 0.00000 -0.00004 -0.00003 1.93128 A6 1.88399 0.00010 0.00000 -0.00019 -0.00020 1.88380 A7 2.06913 -0.00019 0.00000 -0.00001 -0.00010 2.06904 A8 1.94250 -0.00017 0.00000 -0.00460 -0.00451 1.93799 A9 1.83351 0.00085 0.00000 0.01878 0.01878 1.85229 A10 1.94624 0.00023 0.00000 -0.00238 -0.00243 1.94381 A11 1.83735 -0.00045 0.00000 -0.00021 -0.00029 1.83707 A12 1.80847 -0.00026 0.00000 -0.01129 -0.01127 1.79720 A13 2.15194 0.00002 0.00000 0.00257 0.00257 2.15451 A14 2.09319 -0.00003 0.00000 -0.00222 -0.00222 2.09096 A15 2.03519 0.00001 0.00000 -0.00030 -0.00030 2.03488 A16 2.12668 -0.00002 0.00000 -0.00009 -0.00009 2.12659 A17 2.08843 0.00001 0.00000 0.00077 0.00077 2.08921 A18 2.06807 0.00001 0.00000 -0.00069 -0.00069 2.06738 A19 2.09079 -0.00002 0.00000 -0.00008 -0.00008 2.09071 A20 2.10692 0.00003 0.00000 0.00039 0.00039 2.10732 A21 2.08547 -0.00001 0.00000 -0.00032 -0.00032 2.08515 A22 2.09576 0.00015 0.00000 0.00070 0.00070 2.09646 A23 2.09517 -0.00062 0.00000 -0.00242 -0.00242 2.09275 A24 2.09224 0.00047 0.00000 0.00171 0.00171 2.09395 A25 2.08530 -0.00010 0.00000 -0.00065 -0.00065 2.08465 A26 2.08733 0.00008 0.00000 0.00063 0.00063 2.08796 A27 2.11053 0.00003 0.00000 0.00003 0.00003 2.11056 A28 2.13265 -0.00002 0.00000 0.00043 0.00043 2.13307 A29 2.07211 0.00002 0.00000 -0.00032 -0.00032 2.07180 A30 2.07842 -0.00000 0.00000 -0.00011 -0.00011 2.07831 A31 2.07922 -0.00068 0.00000 -0.00200 -0.00201 2.07722 A32 2.07702 0.00012 0.00000 0.00013 0.00012 2.07714 A33 2.12693 0.00056 0.00000 0.00190 0.00190 2.12883 A34 2.11656 0.00036 0.00000 0.00195 0.00195 2.11851 A35 2.11059 -0.00028 0.00000 -0.00160 -0.00160 2.10899 A36 2.05603 -0.00008 0.00000 -0.00035 -0.00035 2.05568 A37 2.12396 0.00001 0.00000 0.00010 0.00010 2.12406 A38 2.08742 0.00000 0.00000 0.00061 0.00061 2.08803 A39 2.07176 -0.00002 0.00000 -0.00069 -0.00069 2.07107 A40 2.08760 0.00002 0.00000 0.00009 0.00009 2.08769 A41 2.08304 -0.00007 0.00000 -0.00033 -0.00033 2.08271 A42 2.11255 0.00005 0.00000 0.00025 0.00025 2.11279 A43 2.08437 -0.00006 0.00000 -0.00012 -0.00012 2.08425 A44 2.17192 0.00036 0.00000 0.00120 0.00120 2.17312 A45 2.02689 -0.00030 0.00000 -0.00108 -0.00108 2.02581 A46 2.09540 0.00004 0.00000 0.00001 0.00001 2.09541 A47 2.07736 -0.00001 0.00000 -0.00011 -0.00011 2.07724 A48 2.11041 -0.00003 0.00000 0.00010 0.00010 2.11051 A49 2.11896 0.00007 0.00000 0.00028 0.00028 2.11925 A50 2.08639 -0.00004 0.00000 -0.00031 -0.00031 2.08609 A51 2.07783 -0.00004 0.00000 0.00002 0.00002 2.07785 A52 2.06346 0.00052 0.00000 0.00164 0.00164 2.06510 A53 1.84772 -0.00003 0.00000 -0.00053 -0.00053 1.84719 A54 1.94042 0.00008 0.00000 0.00047 0.00047 1.94088 A55 1.94115 0.00002 0.00000 -0.00019 -0.00019 1.94097 A56 1.91042 -0.00003 0.00000 -0.00006 -0.00006 1.91036 A57 1.91033 -0.00004 0.00000 0.00005 0.00005 1.91038 A58 1.91259 -0.00001 0.00000 0.00022 0.00022 1.91281 A59 1.88188 0.00006 0.00000 0.00093 0.00093 1.88281 A60 1.80932 0.00036 0.00000 0.00613 0.00613 1.81546 A61 3.14896 -0.00066 0.00000 -0.01090 -0.01093 3.13803 A62 3.13093 0.00080 0.00000 0.02094 0.02092 3.15185 D1 -3.13704 0.00029 0.00000 0.04917 0.04915 -3.08788 D2 0.85429 0.00031 0.00000 0.05770 0.05770 0.91199 D3 -1.09176 0.00025 0.00000 0.06299 0.06299 -1.02877 D4 -1.05613 0.00028 0.00000 0.05159 0.05158 -1.00455 D5 2.93520 0.00030 0.00000 0.06011 0.06012 2.99533 D6 0.98915 0.00024 0.00000 0.06540 0.06542 1.05457 D7 1.00030 0.00023 0.00000 0.04930 0.04929 1.04959 D8 -1.29155 0.00025 0.00000 0.05782 0.05783 -1.23372 D9 3.04558 0.00019 0.00000 0.06311 0.06312 3.10870 D10 -1.20763 0.00019 0.00000 0.02347 0.02347 -1.18416 D11 1.93183 0.00021 0.00000 0.02531 0.02531 1.95714 D12 2.97428 0.00004 0.00000 0.01985 0.01985 2.99413 D13 -0.16944 0.00006 0.00000 0.02168 0.02168 -0.14776 D14 0.92144 0.00005 0.00000 0.02078 0.02078 0.94221 D15 -2.22229 0.00007 0.00000 0.02261 0.02261 -2.19968 D16 3.14021 0.00006 0.00000 -0.02233 -0.02233 3.11787 D17 0.97742 -0.00024 0.00000 -0.02518 -0.02518 0.95224 D18 -1.07006 -0.00002 0.00000 -0.02367 -0.02367 -1.09373 D19 0.52580 0.00027 0.00000 -0.00688 -0.00690 0.51890 D20 -2.69999 0.00024 0.00000 -0.00627 -0.00629 -2.70627 D21 2.81598 0.00007 0.00000 -0.01641 -0.01640 2.79958 D22 -0.40980 0.00004 0.00000 -0.01580 -0.01578 -0.42559 D23 -1.51745 -0.00037 0.00000 -0.03075 -0.03075 -1.54819 D24 1.53995 -0.00040 0.00000 -0.03014 -0.03013 1.50982 D25 0.60873 0.00005 0.00000 0.04162 0.04147 0.65019 D26 2.80440 0.00018 0.00000 0.05531 0.05532 2.85972 D27 -1.43031 -0.00009 0.00000 0.04268 0.04283 -1.38748 D28 3.05407 0.00000 0.00000 0.00260 0.00260 3.05667 D29 -0.09189 -0.00001 0.00000 0.00154 0.00154 -0.09036 D30 -0.00592 0.00003 0.00000 0.00210 0.00210 -0.00383 D31 3.13130 0.00001 0.00000 0.00103 0.00103 3.13233 D32 -3.05889 0.00002 0.00000 -0.00152 -0.00152 -3.06041 D33 0.08675 0.00001 0.00000 -0.00189 -0.00188 0.08487 D34 0.00401 -0.00001 0.00000 -0.00081 -0.00081 0.00320 D35 -3.13353 -0.00002 0.00000 -0.00117 -0.00117 -3.13470 D36 0.00381 -0.00002 0.00000 -0.00199 -0.00199 0.00182 D37 3.14058 -0.00002 0.00000 -0.00225 -0.00225 3.13833 D38 -3.13346 -0.00001 0.00000 -0.00094 -0.00094 -3.13441 D39 0.00331 -0.00001 0.00000 -0.00120 -0.00120 0.00211 D40 0.00046 -0.00001 0.00000 0.00054 0.00054 0.00100 D41 3.13674 -0.00000 0.00000 -0.00090 -0.00090 3.13585 D42 -3.13637 -0.00001 0.00000 0.00079 0.00079 -3.13558 D43 -0.00009 -0.00000 0.00000 -0.00064 -0.00064 -0.00073 D44 -0.00233 0.00003 0.00000 0.00072 0.00072 -0.00161 D45 3.13281 0.00002 0.00000 0.00094 0.00094 3.13375 D46 -3.13862 0.00003 0.00000 0.00216 0.00217 -3.13645 D47 -0.00348 0.00002 0.00000 0.00239 0.00239 -0.00109 D48 -0.00191 0.00038 0.00000 0.00527 0.00527 0.00336 D49 -3.13806 -0.00039 0.00000 -0.00187 -0.00187 -3.13993 D50 3.13438 0.00039 0.00000 0.00383 0.00383 3.13822 D51 -0.00176 -0.00039 0.00000 -0.00331 -0.00331 -0.00507 D52 -0.00001 -0.00002 0.00000 -0.00056 -0.00056 -0.00057 D53 3.13752 -0.00001 0.00000 -0.00020 -0.00020 3.13732 D54 -3.13506 -0.00001 0.00000 -0.00079 -0.00079 -3.13585 D55 0.00246 -0.00000 0.00000 -0.00043 -0.00043 0.00204 D56 3.13543 -0.00001 0.00000 0.00088 0.00089 3.13632 D57 -0.01654 0.00004 0.00000 0.00245 0.00245 -0.01409 D58 -0.00410 -0.00004 0.00000 -0.00089 -0.00089 -0.00499 D59 3.12712 0.00001 0.00000 0.00067 0.00067 3.12779 D60 -3.12951 -0.00001 0.00000 -0.00214 -0.00214 -3.13165 D61 0.01194 0.00002 0.00000 -0.00256 -0.00256 0.00937 D62 0.01003 0.00001 0.00000 -0.00037 -0.00037 0.00966 D63 -3.13172 0.00004 0.00000 -0.00079 -0.00079 -3.13250 D64 -0.00381 0.00004 0.00000 0.00157 0.00157 -0.00223 D65 3.13629 0.00005 0.00000 0.00294 0.00294 3.13923 D66 -3.13511 -0.00001 0.00000 0.00001 0.00002 -3.13509 D67 0.00499 0.00000 0.00000 0.00138 0.00138 0.00637 D68 0.00596 -0.00001 0.00000 -0.00098 -0.00098 0.00498 D69 -3.14071 0.00000 0.00000 -0.00093 -0.00093 3.14155 D70 -3.13411 -0.00003 0.00000 -0.00236 -0.00236 -3.13648 D71 0.00240 -0.00002 0.00000 -0.00232 -0.00232 0.00009 D72 -0.00018 -0.00002 0.00000 -0.00025 -0.00025 -0.00043 D73 3.13380 -0.00001 0.00000 0.00011 0.00011 3.13391 D74 -3.13711 -0.00003 0.00000 -0.00030 -0.00030 -3.13741 D75 -0.00313 -0.00003 0.00000 0.00006 0.00006 -0.00307 D76 -0.00168 0.00006 0.00000 0.00539 0.00539 0.00370 D77 3.13498 0.00007 0.00000 0.00544 0.00544 3.14042 D78 -0.00801 0.00002 0.00000 0.00093 0.00093 -0.00708 D79 3.13373 -0.00001 0.00000 0.00135 0.00135 3.13508 D80 3.14134 0.00001 0.00000 0.00057 0.00057 -3.14128 D81 -0.00010 -0.00002 0.00000 0.00099 0.00099 0.00089 D82 3.13965 0.00001 0.00000 0.00131 0.00131 3.14096 D83 -1.07034 0.00001 0.00000 0.00118 0.00118 -1.06916 D84 1.06618 0.00007 0.00000 0.00166 0.00166 1.06784 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.308392 0.001800 NO RMS Displacement 0.070220 0.001200 NO Predicted change in Energy=-1.279375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015221 0.054969 0.064004 2 6 0 0.050505 0.014582 1.577866 3 6 0 1.344309 -0.014356 2.242634 4 6 0 2.514019 0.576601 1.701826 5 6 0 3.698581 0.615930 2.402522 6 6 0 3.766767 0.058867 3.686060 7 6 0 2.633026 -0.537865 4.255041 8 6 0 1.456385 -0.569078 3.543462 9 1 0 0.584384 -1.035538 3.987477 10 1 0 2.696401 -0.971629 5.242744 11 7 0 4.995352 0.091994 4.411869 12 8 0 5.990654 0.622454 3.888790 13 8 0 5.037590 -0.408828 5.548844 14 1 0 4.580406 1.068327 1.971768 15 1 0 2.487479 1.007279 0.709634 16 1 0 -0.613892 -0.762201 1.965299 17 6 0 -1.396320 0.157063 -0.482881 18 6 0 -2.302490 -0.894091 -0.353861 19 6 0 -3.602013 -0.805147 -0.848012 20 6 0 -4.018230 0.363731 -1.488360 21 6 0 -3.121538 1.425525 -1.629106 22 6 0 -1.829986 1.314574 -1.134661 23 1 0 -1.145292 2.146825 -1.258303 24 1 0 -3.449126 2.326704 -2.133414 25 8 0 -5.265949 0.558624 -2.009156 26 6 0 -6.220455 -0.496290 -1.893304 27 1 0 -7.127522 -0.129134 -2.367461 28 1 0 -5.878788 -1.397012 -2.409532 29 1 0 -6.426266 -0.729995 -0.845702 30 1 0 -4.272407 -1.644601 -0.728811 31 1 0 -1.993852 -1.810718 0.135005 32 1 0 0.568167 0.931389 -0.291718 33 8 0 0.680195 -1.133405 -0.449859 34 1 0 0.632026 -1.106507 -1.414582 35 1 0 -0.516775 1.111504 1.981487 36 8 0 -1.114132 2.253034 2.415494 37 1 0 -1.833281 2.393867 1.787518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514811 0.000000 3 C 2.552980 1.454882 0.000000 4 C 3.032911 2.529848 1.417719 0.000000 5 C 4.398919 3.788158 2.442422 1.376848 0.000000 6 C 5.214729 4.272826 2.820841 2.403042 1.400871 7 C 4.976861 3.760569 2.446352 2.788388 2.428678 8 C 3.817461 2.486106 1.418602 2.413047 2.780905 9 H 4.111787 2.682164 2.159809 3.398042 3.864926 10 H 5.921315 4.626522 3.427125 3.868899 3.404639 11 N 6.611127 5.699919 4.248177 3.706237 2.448183 12 O 7.117361 6.402753 4.970300 4.107543 2.731782 13 O 7.451360 6.388972 4.972622 4.705214 3.569652 14 H 5.050482 4.667498 3.423142 2.141172 1.080660 15 H 2.726865 2.770941 2.168102 1.081957 2.117969 16 H 2.162978 1.093124 2.114411 3.412570 4.548388 17 C 1.517219 2.521960 3.868961 4.498856 5.873170 18 C 2.539116 3.177081 4.562330 5.439443 6.774265 19 C 3.828310 4.460687 5.885876 6.768807 8.116903 20 C 4.332886 5.106687 6.543706 7.272749 8.645909 21 C 3.818940 4.726234 6.083372 6.601158 7.963887 22 C 2.535388 3.547398 4.821651 5.240290 6.600366 23 H 2.733340 3.744362 4.808885 4.961706 6.261660 24 H 4.689470 5.600619 6.899810 7.302810 8.636619 25 O 5.695825 6.436412 7.880453 8.619723 9.991447 26 C 6.558856 7.185746 8.635039 9.506161 10.866390 27 H 7.547496 8.192090 9.645624 10.488874 11.853792 28 H 6.554844 7.283437 8.702156 9.551839 10.905678 29 H 6.552594 6.955332 8.392365 9.387534 10.717976 30 H 4.679834 5.173124 6.560082 7.543031 8.857308 31 H 2.742664 3.097251 4.337318 5.336208 6.590452 32 H 1.095627 2.145659 2.814208 2.808279 4.142214 33 O 1.455500 2.413722 2.990457 3.304054 4.506319 34 H 1.978811 3.248038 3.882701 4.010828 5.190456 35 H 2.253004 1.299213 2.190752 3.090315 4.265219 36 O 3.411221 2.658696 3.348860 4.059954 5.083550 37 H 3.443530 3.041973 4.012947 4.712623 5.843012 6 7 8 9 10 6 C 0.000000 7 C 1.401854 0.000000 8 C 2.398440 1.375429 0.000000 9 H 3.378777 2.125136 1.084030 0.000000 10 H 2.151945 1.080613 2.141786 2.457721 0.000000 11 N 1.427346 2.449878 3.703436 4.572535 2.665863 12 O 2.303129 3.571294 4.700914 5.655655 3.902101 13 O 2.302975 2.733588 4.107587 4.760428 2.427264 14 H 2.149375 3.403744 3.861454 4.945455 4.290708 15 H 3.375674 3.870215 3.402739 4.305709 4.950637 16 H 4.777587 3.979412 2.610352 2.366386 4.662997 17 C 6.636805 6.258312 4.987649 5.032851 7.127909 18 C 7.352889 6.762263 5.424380 5.215483 7.504459 19 C 8.695013 8.061533 6.702847 6.400075 8.763278 20 C 9.352740 8.833954 7.494049 7.288814 9.600897 21 C 8.807241 8.461271 7.189665 7.164963 9.317568 22 C 7.492650 7.238709 6.019403 6.130947 8.147773 23 H 7.275618 7.202792 6.099328 6.374749 8.169882 24 H 9.543505 9.274195 8.042171 8.064688 10.151562 25 O 10.689959 10.140823 8.791647 8.528035 10.877994 26 C 11.453476 10.779054 9.407316 9.010006 11.430636 27 H 12.464590 11.802242 10.431492 10.033958 12.455299 28 H 11.502720 10.844614 9.483057 9.100823 11.500963 29 H 11.182893 10.398331 9.023682 8.520692 10.970443 30 H 9.328516 8.587704 7.226902 6.797261 9.201991 31 H 7.020688 6.324781 5.006334 4.699973 6.985094 32 H 5.178325 5.205321 4.212948 4.709626 6.227449 33 O 5.296628 5.128772 4.107012 4.439450 6.041273 34 H 6.099282 6.039204 5.054759 5.402735 6.971357 35 H 4.728885 4.220275 3.026133 3.137888 5.029885 36 O 5.500171 5.021379 3.980475 4.021293 5.736894 37 H 6.357454 5.884864 4.762802 4.737694 6.616885 11 12 13 14 15 11 N 0.000000 12 O 1.243231 0.000000 13 O 1.243109 2.174316 0.000000 14 H 2.660733 2.421275 3.896983 0.000000 15 H 4.564397 4.746300 5.650343 2.444801 0.000000 16 H 6.178913 7.016916 6.701188 5.507414 3.785004 17 C 8.050856 8.596248 8.837259 6.525102 4.150765 18 C 8.771719 9.438021 9.431553 7.525550 5.262132 19 C 10.118592 10.793266 10.757304 8.855114 6.541641 20 C 10.776419 11.364790 11.494650 9.295455 6.897071 21 C 10.205665 10.682890 11.020853 8.509632 6.091445 22 C 8.879411 9.320757 9.736681 7.127669 4.704929 23 H 8.607014 8.929614 9.544457 6.661842 4.285833 24 H 10.915305 11.326114 11.769647 9.105461 6.713202 25 O 12.113696 12.708303 12.814924 10.632887 8.228534 26 C 12.880047 13.557116 13.495807 11.577798 9.212172 27 H 13.891447 14.553079 14.516752 12.543461 10.159143 28 H 12.922677 13.587890 13.545463 11.604673 9.246850 29 H 12.600440 13.357561 13.130627 11.502997 9.213688 30 H 10.739353 11.480078 11.296554 9.644968 7.402544 31 H 8.411947 9.152243 8.984215 7.408338 5.324813 32 H 6.513700 6.853864 7.475566 4.608707 2.166154 33 O 6.615027 7.078693 7.449587 5.091517 3.032033 34 H 7.377164 7.734983 8.269526 5.637994 3.524641 35 H 6.109804 6.798795 6.774100 5.097374 3.264049 36 O 6.780959 7.436893 7.399127 5.833368 4.175340 37 H 7.669164 8.292600 8.319348 6.551823 4.664057 16 17 18 19 20 16 H 0.000000 17 C 2.729621 0.000000 18 C 2.871805 1.393814 0.000000 19 C 4.104319 2.433978 1.393146 0.000000 20 C 4.978454 2.815690 2.411010 1.396265 0.000000 21 C 4.898386 2.428828 2.770868 2.411817 1.396880 22 C 3.924492 1.397396 2.389794 2.777673 2.411974 23 H 4.374521 2.150220 3.377025 3.862377 3.389119 24 H 5.863390 3.412567 3.854232 3.388823 2.143184 25 O 6.259594 4.179091 3.692219 2.444752 1.366022 26 C 6.811247 5.068377 4.228307 2.836241 2.398626 27 H 7.848628 6.039886 5.284002 3.898068 3.268552 28 H 6.874683 5.120513 4.155553 2.823536 2.722214 29 H 6.456505 5.120437 4.156244 2.825254 2.721742 30 H 4.628347 3.402698 2.141127 1.080889 2.162156 31 H 2.520646 2.147322 1.083722 2.136277 3.385506 32 H 3.059352 2.120220 3.402486 4.551420 4.773806 33 O 2.765040 2.445059 2.993810 4.313188 5.039355 34 H 3.618626 2.564929 3.127560 4.282395 4.877697 35 H 1.876290 2.785259 3.558798 4.604162 4.985899 36 O 3.089426 3.587938 4.357283 5.117859 5.219514 37 H 3.388109 3.216976 3.951750 4.506453 4.430218 21 22 23 24 25 21 C 0.000000 22 C 1.387405 0.000000 23 H 2.136193 1.084775 0.000000 24 H 1.083404 2.154885 2.470998 0.000000 25 O 2.344025 3.625196 4.479507 2.538187 0.000000 26 C 3.656017 4.809468 5.757306 3.963232 1.427356 27 H 4.360050 5.627431 6.495945 4.429053 2.016642 28 H 4.022214 5.036943 6.024127 4.454835 2.088154 29 H 4.022588 5.038805 6.027854 4.457014 2.088181 30 H 3.400104 3.858349 4.943089 4.292082 2.735071 31 H 3.854483 3.377330 4.280598 4.937794 4.573602 32 H 3.955591 2.570705 2.312469 4.634371 6.093067 33 O 4.732010 3.572473 3.840038 5.644289 6.375814 34 H 4.532819 3.464317 3.710452 5.381399 6.157296 35 H 4.463158 3.387645 3.458781 5.196904 6.227806 36 O 4.590559 3.741223 3.675464 5.113726 6.299694 37 H 3.777646 3.115127 3.132313 4.241365 5.437469 26 27 28 29 30 26 C 0.000000 27 H 1.087382 0.000000 28 H 1.092945 1.780062 0.000000 29 H 1.092907 1.780041 1.786116 0.000000 30 H 2.543532 3.624017 2.338073 2.342921 0.000000 31 H 4.868874 5.953540 4.662462 4.666481 2.442455 32 H 7.119602 8.040961 7.174247 7.210353 5.500721 33 O 7.078730 8.102235 6.850553 7.128901 4.986723 34 H 6.896233 7.878694 6.592800 7.091183 4.981294 35 H 7.080323 8.009651 7.370542 6.804866 5.389490 36 O 7.224891 8.044392 7.701016 6.910327 5.920550 37 H 6.414729 7.187376 6.953569 6.147184 5.347006 31 32 33 34 35 31 H 0.000000 32 H 3.776928 0.000000 33 O 2.819814 2.073868 0.000000 34 H 3.129276 2.327643 0.966299 0.000000 35 H 3.759073 2.525273 3.519062 4.215756 0.000000 36 O 4.742216 3.450488 4.785167 5.385634 1.359517 37 H 4.520522 3.497001 4.874942 5.346382 1.848044 36 37 36 O 0.000000 37 H 0.965071 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.673144 0.857630 -0.313983 2 6 0 0.177457 -0.370612 -0.063880 3 6 0 1.625215 -0.235462 -0.112984 4 6 0 2.310216 0.959618 0.222403 5 6 0 3.685109 1.022942 0.259418 6 6 0 4.442645 -0.116162 -0.042275 7 6 0 3.803188 -1.316530 -0.381990 8 6 0 2.428986 -1.364929 -0.414126 9 1 0 1.940681 -2.295092 -0.681472 10 1 0 4.395328 -2.188463 -0.620374 11 7 0 5.868193 -0.051455 -0.011530 12 8 0 6.416735 1.023103 0.288556 13 8 0 6.524027 -1.071771 -0.283848 14 1 0 4.188970 1.944291 0.514499 15 1 0 1.746619 1.854033 0.452645 16 1 0 -0.164585 -1.214598 -0.668541 17 6 0 -2.156522 0.580247 -0.157123 18 6 0 -2.839603 -0.242420 -1.051179 19 6 0 -4.200161 -0.506562 -0.909873 20 6 0 -4.906392 0.060393 0.152838 21 6 0 -4.237717 0.890030 1.056082 22 6 0 -2.883521 1.144743 0.894319 23 1 0 -2.381873 1.796308 1.601814 24 1 0 -4.793584 1.332274 1.874126 25 8 0 -6.238714 -0.130613 0.386189 26 6 0 -6.969519 -0.968961 -0.508485 27 1 0 -7.991692 -0.978805 -0.137722 28 1 0 -6.955034 -0.569200 -1.525593 29 1 0 -6.572707 -1.987286 -0.509194 30 1 0 -4.692142 -1.148548 -1.626903 31 1 0 -2.307907 -0.685561 -1.885072 32 1 0 -0.408363 1.639147 0.406794 33 8 0 -0.383399 1.361768 -1.648289 34 1 0 -0.947044 2.131135 -1.803566 35 1 0 -0.089224 -0.753509 1.148649 36 8 0 -0.365064 -1.167112 2.414007 37 1 0 -1.310898 -1.002739 2.512711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636374 0.0967057 0.0961554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6385175360 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.28D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.991143 -0.132802 -0.000095 -0.000020 Ang= -15.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25177827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1590 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2056 1811. Error on total polarization charges = 0.02435 SCF Done: E(RB3LYP) = -1012.42311726 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034771 0.000064112 0.000049926 2 6 -0.000043026 0.000014957 -0.000031689 3 6 0.000005124 0.000003752 0.000017351 4 6 -0.000011248 -0.000027989 -0.000018433 5 6 -0.000029840 0.000007072 -0.000028915 6 6 0.000092843 -0.000016493 0.000009170 7 6 0.000002928 -0.000000022 0.000003768 8 6 -0.000005234 0.000012059 0.000002466 9 1 -0.000000353 0.000004396 -0.000001242 10 1 0.000005425 0.000000499 0.000002786 11 7 -0.000069750 0.000124351 -0.000066219 12 8 0.000004073 -0.000075210 0.000087461 13 8 0.000029183 -0.000026329 -0.000009866 14 1 -0.000011496 -0.000006807 0.000000862 15 1 -0.000001472 0.000001464 -0.000006315 16 1 0.000044972 -0.000043198 0.000005345 17 6 -0.000009337 0.000019593 0.000006174 18 6 -0.000016200 0.000007224 0.000028651 19 6 -0.000020625 0.000008360 0.000000870 20 6 0.000046405 0.000010384 0.000014126 21 6 0.000027474 -0.000007402 -0.000000645 22 6 0.000028315 -0.000021401 -0.000018274 23 1 -0.000004526 0.000003690 0.000003714 24 1 -0.000002089 -0.000000924 0.000000238 25 8 -0.000073417 -0.000001380 -0.000012232 26 6 0.000021152 -0.000002750 0.000007751 27 1 -0.000007180 -0.000007228 0.000000212 28 1 0.000006643 -0.000000275 0.000001802 29 1 0.000003988 -0.000002272 -0.000000088 30 1 -0.000010736 0.000001503 -0.000007052 31 1 0.000006411 -0.000009956 -0.000008300 32 1 0.000049669 -0.000010949 0.000022636 33 8 0.000012521 0.000009963 -0.000005082 34 1 -0.000015782 -0.000009943 -0.000006887 35 1 -0.000046006 -0.000010633 -0.000003241 36 8 0.000044811 0.000001369 -0.000027037 37 1 -0.000018852 -0.000013589 -0.000013792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124351 RMS 0.000028548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125029 RMS 0.000026618 Search for a saddle point. Step number 39 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 22 24 26 27 28 30 32 33 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07937 0.00041 0.00162 0.00216 0.00372 Eigenvalues --- 0.00409 0.00504 0.00818 0.01187 0.01275 Eigenvalues --- 0.01422 0.01613 0.01702 0.01753 0.01787 Eigenvalues --- 0.01885 0.01992 0.02019 0.02086 0.02152 Eigenvalues --- 0.02192 0.02351 0.02509 0.02539 0.02612 Eigenvalues --- 0.02686 0.02730 0.02756 0.02905 0.04572 Eigenvalues --- 0.04729 0.05480 0.05973 0.06182 0.07395 Eigenvalues --- 0.08007 0.08417 0.08496 0.09306 0.10181 Eigenvalues --- 0.10713 0.10737 0.11039 0.11110 0.11513 Eigenvalues --- 0.11811 0.11900 0.12517 0.12601 0.13924 Eigenvalues --- 0.14395 0.15245 0.15743 0.16372 0.16734 Eigenvalues --- 0.17179 0.17436 0.17509 0.17953 0.18284 Eigenvalues --- 0.19126 0.19340 0.19626 0.19758 0.20301 Eigenvalues --- 0.21024 0.21263 0.24589 0.24951 0.25726 Eigenvalues --- 0.27993 0.28679 0.29677 0.30736 0.31397 Eigenvalues --- 0.31692 0.32880 0.33179 0.33471 0.33631 Eigenvalues --- 0.33887 0.34688 0.35073 0.35323 0.35573 Eigenvalues --- 0.35808 0.36014 0.36051 0.36388 0.36548 Eigenvalues --- 0.37338 0.39445 0.41114 0.41207 0.42327 Eigenvalues --- 0.42687 0.43559 0.43651 0.44671 0.46058 Eigenvalues --- 0.49100 0.50664 0.51185 0.52599 0.55638 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70043 -0.65850 0.12242 -0.09070 0.08638 D19 D5 D20 D7 D2 1 0.05882 0.05453 0.05414 -0.05358 0.05189 RFO step: Lambda0=3.728304263D-10 Lambda=-3.06895120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497813 RMS(Int)= 0.00003168 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86258 -0.00007 0.00000 -0.00033 -0.00033 2.86225 R2 2.86713 -0.00000 0.00000 -0.00013 -0.00013 2.86700 R3 2.07043 0.00001 0.00000 0.00002 0.00002 2.07045 R4 2.75050 0.00000 0.00000 0.00025 0.00025 2.75075 R5 2.74933 0.00001 0.00000 0.00019 0.00019 2.74952 R6 2.06570 0.00001 0.00000 0.00005 0.00005 2.06576 R7 2.45516 -0.00002 0.00000 -0.00067 -0.00067 2.45449 R8 2.67910 -0.00001 0.00000 -0.00005 -0.00005 2.67905 R9 2.68077 -0.00001 0.00000 0.00001 0.00001 2.68078 R10 2.60187 0.00002 0.00000 0.00008 0.00008 2.60195 R11 2.04460 0.00001 0.00000 -0.00001 -0.00001 2.04459 R12 2.64726 0.00004 0.00000 0.00006 0.00006 2.64733 R13 2.04215 -0.00001 0.00000 -0.00002 -0.00002 2.04213 R14 2.64912 0.00001 0.00000 0.00013 0.00013 2.64925 R15 2.69729 -0.00003 0.00000 -0.00025 -0.00025 2.69705 R16 2.59918 0.00000 0.00000 -0.00007 -0.00007 2.59912 R17 2.04206 0.00000 0.00000 -0.00001 -0.00001 2.04205 R18 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R19 2.34937 -0.00007 0.00000 -0.00026 -0.00026 2.34910 R20 2.34914 0.00000 0.00000 0.00030 0.00030 2.34944 R21 2.63393 0.00001 0.00000 0.00010 0.00010 2.63403 R22 2.64069 -0.00001 0.00000 -0.00008 -0.00008 2.64061 R23 2.63267 -0.00000 0.00000 -0.00003 -0.00003 2.63263 R24 2.04794 0.00001 0.00000 0.00004 0.00004 2.04798 R25 2.63856 -0.00002 0.00000 -0.00001 -0.00001 2.63855 R26 2.04258 0.00000 0.00000 -0.00003 -0.00003 2.04256 R27 2.63972 0.00001 0.00000 0.00001 0.00001 2.63973 R28 2.58141 0.00004 0.00000 0.00030 0.00030 2.58171 R29 2.62182 0.00001 0.00000 0.00003 0.00003 2.62184 R30 2.04734 0.00000 0.00000 0.00001 0.00001 2.04734 R31 2.04993 0.00000 0.00000 -0.00002 -0.00002 2.04990 R32 2.69731 -0.00001 0.00000 0.00007 0.00007 2.69739 R33 2.05485 0.00000 0.00000 0.00002 0.00002 2.05487 R34 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R35 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06529 R36 1.82604 0.00001 0.00000 0.00002 0.00002 1.82606 R37 2.56911 -0.00003 0.00000 0.00012 0.00012 2.56924 R38 1.82372 0.00002 0.00000 0.00006 0.00006 1.82378 A1 1.96459 -0.00001 0.00000 0.00037 0.00037 1.96496 A2 1.91139 -0.00001 0.00000 -0.00040 -0.00040 1.91099 A3 1.89697 0.00002 0.00000 -0.00003 -0.00003 1.89694 A4 1.87410 0.00003 0.00000 0.00055 0.00055 1.87465 A5 1.93128 -0.00000 0.00000 -0.00024 -0.00024 1.93104 A6 1.88380 -0.00001 0.00000 -0.00028 -0.00028 1.88352 A7 2.06904 -0.00001 0.00000 -0.00016 -0.00016 2.06888 A8 1.93799 0.00004 0.00000 0.00018 0.00019 1.93817 A9 1.85229 -0.00008 0.00000 -0.00151 -0.00151 1.85078 A10 1.94381 -0.00003 0.00000 -0.00081 -0.00081 1.94300 A11 1.83707 0.00007 0.00000 0.00121 0.00121 1.83828 A12 1.79720 0.00002 0.00000 0.00136 0.00136 1.79855 A13 2.15451 -0.00001 0.00000 0.00034 0.00034 2.15485 A14 2.09096 0.00001 0.00000 -0.00025 -0.00025 2.09071 A15 2.03488 0.00000 0.00000 -0.00004 -0.00004 2.03484 A16 2.12659 0.00000 0.00000 0.00003 0.00003 2.12661 A17 2.08921 -0.00000 0.00000 0.00009 0.00009 2.08930 A18 2.06738 0.00000 0.00000 -0.00012 -0.00012 2.06726 A19 2.09071 0.00000 0.00000 0.00007 0.00007 2.09078 A20 2.10732 -0.00000 0.00000 -0.00011 -0.00011 2.10721 A21 2.08515 0.00000 0.00000 0.00003 0.00003 2.08518 A22 2.09646 -0.00003 0.00000 -0.00019 -0.00019 2.09627 A23 2.09275 0.00012 0.00000 0.00063 0.00063 2.09339 A24 2.09395 -0.00009 0.00000 -0.00044 -0.00044 2.09351 A25 2.08465 0.00002 0.00000 0.00012 0.00012 2.08477 A26 2.08796 -0.00001 0.00000 -0.00014 -0.00014 2.08782 A27 2.11056 -0.00000 0.00000 0.00002 0.00002 2.11058 A28 2.13307 0.00000 0.00000 0.00002 0.00002 2.13309 A29 2.07180 -0.00000 0.00000 -0.00004 -0.00004 2.07176 A30 2.07831 0.00000 0.00000 0.00002 0.00002 2.07833 A31 2.07722 0.00013 0.00000 0.00066 0.00066 2.07787 A32 2.07714 -0.00004 0.00000 -0.00025 -0.00025 2.07689 A33 2.12883 -0.00009 0.00000 -0.00041 -0.00041 2.12842 A34 2.11851 -0.00000 0.00000 -0.00010 -0.00010 2.11841 A35 2.10899 -0.00000 0.00000 0.00008 0.00008 2.10907 A36 2.05568 0.00001 0.00000 0.00003 0.00003 2.05571 A37 2.12406 -0.00000 0.00000 -0.00004 -0.00004 2.12402 A38 2.08803 0.00000 0.00000 0.00004 0.00004 2.08807 A39 2.07107 0.00000 0.00000 -0.00001 -0.00001 2.07106 A40 2.08769 0.00000 0.00000 0.00002 0.00002 2.08770 A41 2.08271 0.00001 0.00000 0.00003 0.00003 2.08274 A42 2.11279 -0.00001 0.00000 -0.00005 -0.00005 2.11274 A43 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A44 2.17312 -0.00008 0.00000 -0.00035 -0.00035 2.17277 A45 2.02581 0.00008 0.00000 0.00035 0.00035 2.02615 A46 2.09541 -0.00000 0.00000 -0.00000 -0.00000 2.09541 A47 2.07724 -0.00000 0.00000 0.00001 0.00001 2.07725 A48 2.11051 0.00000 0.00000 -0.00000 -0.00000 2.11051 A49 2.11925 -0.00001 0.00000 -0.00001 -0.00001 2.11924 A50 2.08609 0.00001 0.00000 0.00002 0.00002 2.08611 A51 2.07785 -0.00000 0.00000 -0.00001 -0.00001 2.07784 A52 2.06510 -0.00010 0.00000 -0.00046 -0.00046 2.06464 A53 1.84719 0.00002 0.00000 0.00016 0.00016 1.84735 A54 1.94088 -0.00001 0.00000 -0.00020 -0.00020 1.94069 A55 1.94097 -0.00000 0.00000 0.00010 0.00010 1.94107 A56 1.91036 -0.00000 0.00000 0.00005 0.00005 1.91041 A57 1.91038 0.00000 0.00000 -0.00009 -0.00009 1.91029 A58 1.91281 -0.00000 0.00000 -0.00001 -0.00001 1.91280 A59 1.88281 -0.00000 0.00000 -0.00002 -0.00002 1.88279 A60 1.81546 -0.00002 0.00000 -0.00120 -0.00120 1.81426 A61 3.13803 0.00005 0.00000 0.00121 0.00121 3.13924 A62 3.15185 -0.00007 0.00000 -0.00270 -0.00270 3.14915 D1 -3.08788 -0.00000 0.00000 0.00252 0.00252 -3.08537 D2 0.91199 0.00001 0.00000 0.00370 0.00370 0.91569 D3 -1.02877 0.00001 0.00000 0.00282 0.00282 -1.02595 D4 -1.00455 0.00001 0.00000 0.00318 0.00318 -1.00137 D5 2.99533 0.00003 0.00000 0.00435 0.00435 2.99968 D6 1.05457 0.00003 0.00000 0.00348 0.00348 1.05805 D7 1.04959 -0.00000 0.00000 0.00260 0.00260 1.05218 D8 -1.23372 0.00001 0.00000 0.00378 0.00378 -1.22995 D9 3.10870 0.00002 0.00000 0.00290 0.00290 3.11160 D10 -1.18416 0.00000 0.00000 0.00372 0.00372 -1.18044 D11 1.95714 0.00000 0.00000 0.00425 0.00425 1.96139 D12 2.99413 0.00001 0.00000 0.00362 0.00362 2.99775 D13 -0.14776 0.00001 0.00000 0.00415 0.00415 -0.14360 D14 0.94221 0.00001 0.00000 0.00376 0.00376 0.94597 D15 -2.19968 0.00001 0.00000 0.00430 0.00430 -2.19538 D16 3.11787 -0.00001 0.00000 -0.01119 -0.01119 3.10668 D17 0.95224 0.00000 0.00000 -0.01148 -0.01148 0.94076 D18 -1.09373 -0.00002 0.00000 -0.01184 -0.01184 -1.10557 D19 0.51890 -0.00004 0.00000 -0.00474 -0.00474 0.51415 D20 -2.70627 -0.00004 0.00000 -0.00412 -0.00412 -2.71039 D21 2.79958 -0.00003 0.00000 -0.00547 -0.00547 2.79411 D22 -0.42559 -0.00002 0.00000 -0.00485 -0.00485 -0.43043 D23 -1.54819 0.00002 0.00000 -0.00362 -0.00362 -1.55182 D24 1.50982 0.00003 0.00000 -0.00300 -0.00300 1.50682 D25 0.65019 0.00002 0.00000 0.02130 0.02129 0.67149 D26 2.85972 -0.00001 0.00000 0.02042 0.02042 2.88014 D27 -1.38748 0.00001 0.00000 0.02115 0.02115 -1.36633 D28 3.05667 0.00000 0.00000 0.00048 0.00048 3.05715 D29 -0.09036 0.00000 0.00000 0.00026 0.00026 -0.09009 D30 -0.00383 -0.00000 0.00000 -0.00012 -0.00012 -0.00395 D31 3.13233 -0.00000 0.00000 -0.00033 -0.00033 3.13200 D32 -3.06041 -0.00000 0.00000 -0.00062 -0.00062 -3.06104 D33 0.08487 -0.00000 0.00000 -0.00069 -0.00069 0.08417 D34 0.00320 0.00000 0.00000 -0.00002 -0.00002 0.00318 D35 -3.13470 0.00000 0.00000 -0.00009 -0.00009 -3.13479 D36 0.00182 0.00000 0.00000 0.00021 0.00021 0.00203 D37 3.13833 0.00000 0.00000 -0.00019 -0.00019 3.13814 D38 -3.13441 0.00000 0.00000 0.00042 0.00042 -3.13398 D39 0.00211 -0.00000 0.00000 0.00002 0.00002 0.00213 D40 0.00100 -0.00000 0.00000 -0.00016 -0.00016 0.00084 D41 3.13585 0.00000 0.00000 -0.00004 -0.00004 3.13581 D42 -3.13558 0.00000 0.00000 0.00024 0.00024 -3.13534 D43 -0.00073 0.00000 0.00000 0.00036 0.00036 -0.00037 D44 -0.00161 -0.00000 0.00000 0.00002 0.00002 -0.00159 D45 3.13375 -0.00000 0.00000 0.00014 0.00014 3.13389 D46 -3.13645 -0.00000 0.00000 -0.00010 -0.00010 -3.13656 D47 -0.00109 -0.00000 0.00000 0.00001 0.00001 -0.00107 D48 0.00336 -0.00003 0.00000 0.00034 0.00034 0.00370 D49 -3.13993 0.00004 0.00000 0.00143 0.00143 -3.13850 D50 3.13822 -0.00003 0.00000 0.00046 0.00046 3.13868 D51 -0.00507 0.00004 0.00000 0.00155 0.00155 -0.00352 D52 -0.00057 0.00000 0.00000 0.00007 0.00007 -0.00050 D53 3.13732 0.00000 0.00000 0.00014 0.00014 3.13746 D54 -3.13585 -0.00000 0.00000 -0.00005 -0.00005 -3.13591 D55 0.00204 0.00000 0.00000 0.00002 0.00002 0.00205 D56 3.13632 0.00000 0.00000 0.00038 0.00038 3.13669 D57 -0.01409 -0.00001 0.00000 -0.00007 -0.00007 -0.01416 D58 -0.00499 -0.00000 0.00000 -0.00014 -0.00014 -0.00513 D59 3.12779 -0.00001 0.00000 -0.00059 -0.00059 3.12720 D60 -3.13165 -0.00000 0.00000 -0.00044 -0.00044 -3.13208 D61 0.00937 -0.00000 0.00000 -0.00079 -0.00079 0.00858 D62 0.00966 0.00000 0.00000 0.00008 0.00008 0.00974 D63 -3.13250 -0.00000 0.00000 -0.00028 -0.00028 -3.13278 D64 -0.00223 -0.00000 0.00000 0.00003 0.00003 -0.00221 D65 3.13923 -0.00000 0.00000 -0.00014 -0.00014 3.13909 D66 -3.13509 0.00001 0.00000 0.00047 0.00047 -3.13462 D67 0.00637 0.00000 0.00000 0.00030 0.00030 0.00667 D68 0.00498 0.00000 0.00000 0.00015 0.00015 0.00513 D69 3.14155 -0.00000 0.00000 0.00001 0.00001 3.14156 D70 -3.13648 0.00000 0.00000 0.00032 0.00032 -3.13616 D71 0.00009 0.00000 0.00000 0.00019 0.00019 0.00027 D72 -0.00043 -0.00000 0.00000 -0.00021 -0.00021 -0.00064 D73 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13390 D74 -3.13741 0.00000 0.00000 -0.00008 -0.00008 -3.13749 D75 -0.00307 0.00000 0.00000 0.00012 0.00012 -0.00295 D76 0.00370 -0.00001 0.00000 -0.00201 -0.00201 0.00169 D77 3.14042 -0.00002 0.00000 -0.00214 -0.00214 3.13828 D78 -0.00708 -0.00000 0.00000 0.00009 0.00009 -0.00698 D79 3.13508 0.00000 0.00000 0.00045 0.00045 3.13553 D80 -3.14128 -0.00000 0.00000 -0.00011 -0.00011 -3.14138 D81 0.00089 0.00000 0.00000 0.00025 0.00025 0.00113 D82 3.14096 0.00000 0.00000 -0.00033 -0.00033 3.14062 D83 -1.06916 0.00001 0.00000 -0.00029 -0.00029 -1.06945 D84 1.06784 -0.00001 0.00000 -0.00037 -0.00037 1.06746 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.037002 0.001800 NO RMS Displacement 0.004972 0.001200 NO Predicted change in Energy=-1.534308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015533 0.055087 0.064760 2 6 0 0.051008 0.011791 1.578362 3 6 0 1.345116 -0.015140 2.242840 4 6 0 2.514649 0.574931 1.700746 5 6 0 3.699412 0.615594 2.401109 6 6 0 3.768116 0.060595 3.685551 7 6 0 2.634432 -0.535265 4.255724 8 6 0 1.457610 -0.567679 3.544564 9 1 0 0.585718 -1.033344 3.989626 10 1 0 2.698115 -0.967327 5.244147 11 7 0 4.996422 0.094681 4.411531 12 8 0 5.992115 0.624411 3.888788 13 8 0 5.038471 -0.406007 5.548746 14 1 0 4.581075 1.067158 1.969186 15 1 0 2.488011 1.003701 0.707738 16 1 0 -0.610427 -0.768223 1.964445 17 6 0 -1.395815 0.158155 -0.482244 18 6 0 -2.303280 -0.891742 -0.351507 19 6 0 -3.602555 -0.802134 -0.846140 20 6 0 -4.017214 0.366047 -1.488751 21 6 0 -3.119164 1.426443 -1.631407 22 6 0 -1.827872 1.314891 -1.136374 23 1 0 -1.142254 2.146195 -1.261146 24 1 0 -3.445548 2.327077 -2.137473 25 8 0 -5.264852 0.561054 -2.010117 26 6 0 -6.219116 -0.494122 -1.894183 27 1 0 -7.126374 -0.127357 -2.368296 28 1 0 -5.877038 -1.394693 -2.410401 29 1 0 -6.424879 -0.727938 -0.846601 30 1 0 -4.273963 -1.640585 -0.725713 31 1 0 -1.995740 -1.808022 0.138746 32 1 0 0.569052 0.931967 -0.288961 33 8 0 0.680476 -1.132437 -0.451480 34 1 0 0.623275 -1.108835 -1.415808 35 1 0 -0.519541 1.106509 1.982217 36 8 0 -1.119778 2.247722 2.413276 37 1 0 -1.850045 2.374286 1.795125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514636 0.000000 3 C 2.552793 1.454981 0.000000 4 C 3.031875 2.530144 1.417694 0.000000 5 C 4.398142 3.788448 2.442455 1.376890 0.000000 6 C 5.214598 4.273116 2.821007 2.403159 1.400905 7 C 4.977080 3.760534 2.446338 2.788332 2.428632 8 C 3.817912 2.486014 1.418605 2.412997 2.780881 9 H 4.112708 2.681868 2.159789 3.397984 3.864903 10 H 5.921792 4.626427 3.427114 3.868838 3.404570 11 N 6.610993 5.700073 4.248214 3.706507 2.448546 12 O 7.118065 6.403915 4.971194 4.108863 2.733085 13 O 7.450947 6.388528 4.972189 4.705213 3.569925 14 H 5.049287 4.667767 3.423111 2.141137 1.080647 15 H 2.725149 2.771435 2.168130 1.081952 2.117930 16 H 2.162976 1.093151 2.113950 3.411700 4.547564 17 C 1.517149 2.522066 3.868955 4.497874 5.872335 18 C 2.539027 3.175443 4.561782 5.438319 6.773572 19 C 3.828202 4.459732 5.885627 6.767800 8.116237 20 C 4.332799 5.107163 6.544055 7.271984 8.645207 21 C 3.818891 4.727985 6.084221 6.600618 7.963143 22 C 2.535345 3.549373 4.822439 5.239683 6.599521 23 H 2.733355 3.747314 4.810020 4.961312 6.260718 24 H 4.689441 5.603025 6.900984 7.302458 8.635877 25 O 5.695928 6.437177 7.881074 8.619242 9.990992 26 C 6.558197 7.185331 8.634929 9.505001 10.865460 27 H 7.547178 8.192087 9.645793 10.488071 11.853137 28 H 6.553677 7.282181 8.701455 9.549940 10.904141 29 H 6.551535 6.954477 8.391993 9.386245 10.716994 30 H 4.679736 5.171507 6.559606 7.541980 8.856753 31 H 2.742603 3.094090 4.336237 5.334971 6.589914 32 H 1.095636 2.145224 2.812348 2.805665 4.139532 33 O 1.455633 2.413658 2.991564 3.303236 4.506313 34 H 1.978925 3.247821 3.886248 4.015628 5.196646 35 H 2.251318 1.298858 2.191567 3.093236 4.268025 36 O 3.407654 2.658422 3.350417 4.063863 5.088083 37 H 3.442851 3.040127 4.014830 4.721984 5.852921 6 7 8 9 10 6 C 0.000000 7 C 1.401922 0.000000 8 C 2.398551 1.375395 0.000000 9 H 3.378879 2.125117 1.084029 0.000000 10 H 2.151917 1.080608 2.141764 2.457723 0.000000 11 N 1.427215 2.449511 3.703180 4.572172 2.665207 12 O 2.303338 3.571207 4.701203 5.655745 3.901418 13 O 2.302828 2.732767 4.106757 4.759351 2.425928 14 H 2.149414 3.403738 3.861417 4.945419 4.290692 15 H 3.375721 3.870150 3.402726 4.305702 4.950566 16 H 4.777110 3.979113 2.610320 2.366941 4.662889 17 C 6.636733 6.258759 4.988392 5.034259 7.128711 18 C 7.353002 6.762740 5.424821 5.216492 7.505398 19 C 8.695247 8.062273 6.703620 6.401540 8.764549 20 C 9.352971 8.834917 7.495319 7.290946 9.602367 21 C 8.807395 8.462297 7.191249 7.167476 9.319018 22 C 7.492617 7.239472 6.020768 6.133148 8.148873 23 H 7.275389 7.203433 6.100759 6.376987 8.170758 24 H 9.543663 9.275351 8.044011 8.067520 10.153128 25 O 10.690445 10.142060 8.793180 8.530427 10.879758 26 C 11.453644 10.779999 9.408374 9.011977 11.432265 27 H 12.464923 11.803278 10.432669 10.035953 12.456943 28 H 11.502500 10.845320 9.483808 9.102644 11.502521 29 H 11.182993 10.399133 9.024502 8.522372 10.971943 30 H 9.328896 8.588503 7.227539 6.798505 9.203389 31 H 7.020940 6.325181 5.006363 4.700354 6.985998 32 H 5.175910 5.203146 4.211221 4.708400 6.225392 33 O 5.298290 5.131503 4.109897 4.443222 6.044691 34 H 6.105854 6.044833 5.059076 5.406091 6.977105 35 H 4.730675 4.220403 3.025386 3.135324 5.029343 36 O 5.503973 5.023318 3.981109 4.019825 5.738177 37 H 6.363224 5.884774 4.759861 4.728712 6.614218 11 12 13 14 15 11 N 0.000000 12 O 1.243092 0.000000 13 O 1.243268 2.174088 0.000000 14 H 2.661442 2.423207 3.897779 0.000000 15 H 4.564705 4.747809 5.650442 2.444626 0.000000 16 H 6.178154 7.016843 6.699885 5.506391 3.784091 17 C 8.050699 8.596792 8.836920 6.523727 4.149109 18 C 8.771842 9.438877 9.431343 7.524444 5.260340 19 C 10.118784 10.794085 10.757268 8.853932 6.539921 20 C 10.776484 11.365358 11.494689 9.294055 6.895587 21 C 10.205558 10.683221 11.020866 8.508057 6.090215 22 C 8.879142 9.321010 9.736477 7.126043 4.703662 23 H 8.606470 8.929551 9.544094 6.660020 4.284929 24 H 10.915123 11.326270 11.769720 9.103776 6.712203 25 O 12.113993 12.709068 12.815229 10.631711 8.227367 26 C 12.880102 13.557583 13.495860 11.576154 9.210186 27 H 13.891636 14.553729 14.516910 12.542129 10.157642 28 H 12.922427 13.587986 13.545252 11.602311 9.243870 29 H 12.600427 13.357938 13.130594 11.501393 9.211631 30 H 10.739761 11.481123 11.296657 9.643965 7.400765 31 H 8.412331 9.153436 8.984090 7.407542 5.322928 32 H 6.511319 6.852576 7.472932 4.605848 2.163552 33 O 6.616803 7.080816 7.451345 5.090434 3.028870 34 H 7.384494 7.743858 8.276046 5.644228 3.528384 35 H 6.111564 6.802139 6.774905 5.100785 3.268063 36 O 6.785021 7.442533 7.402532 5.838722 4.180023 37 H 7.675695 8.303310 8.322941 6.564921 4.677568 16 17 18 19 20 16 H 0.000000 17 C 2.731538 0.000000 18 C 2.871348 1.393869 0.000000 19 C 4.105285 2.433984 1.393128 0.000000 20 C 4.981700 2.815672 2.411001 1.396259 0.000000 21 C 4.903108 2.428798 2.770883 2.411818 1.396884 22 C 3.928946 1.397353 2.389823 2.777684 2.411989 23 H 4.379624 2.150182 3.377053 3.862377 3.389119 24 H 5.868946 3.412537 3.854250 3.388827 2.143193 25 O 6.263210 4.179255 3.692223 2.444659 1.366181 26 C 6.813335 5.067867 4.227496 2.835429 2.398466 27 H 7.851174 6.039704 5.283366 3.897382 3.268627 28 H 6.875241 5.119618 4.154967 2.823351 2.721873 29 H 6.458441 5.119512 4.154458 2.823299 2.721398 30 H 4.628117 3.402717 2.141118 1.080875 2.162110 31 H 2.516635 2.147415 1.083742 2.136273 3.385510 32 H 3.059354 2.120576 3.402957 4.551907 4.774264 33 O 2.763290 2.444904 2.995118 4.313839 5.038817 34 H 3.614435 2.559986 3.121633 4.275070 4.869777 35 H 1.877018 2.782230 3.552604 4.598641 4.982933 36 O 3.091410 3.581414 4.347520 5.107798 5.211684 37 H 3.382409 3.209980 3.934512 4.487451 4.417407 21 22 23 24 25 21 C 0.000000 22 C 1.387420 0.000000 23 H 2.136190 1.084761 0.000000 24 H 1.083407 2.154901 2.470998 0.000000 25 O 2.344419 3.625538 4.479893 2.538685 0.000000 26 C 3.656135 4.809348 5.757303 3.963714 1.427395 27 H 4.360623 5.627773 6.496500 4.430124 2.016796 28 H 4.021382 5.035944 6.023027 4.454009 2.088048 29 H 4.023062 5.038808 6.028151 4.458236 2.088284 30 H 3.400074 3.858347 4.943075 4.292048 2.734734 31 H 3.854515 3.377379 4.280650 4.937829 4.573535 32 H 3.955958 2.570989 2.312587 4.634689 6.093799 33 O 4.730471 3.570757 3.837620 5.642241 6.375280 34 H 4.525479 3.458417 3.706242 5.374161 6.149128 35 H 4.463034 3.388328 3.462387 5.198380 6.225290 36 O 4.586012 3.737859 3.675893 5.111245 6.292288 37 H 3.774942 3.117129 3.145439 4.244194 5.424812 26 27 28 29 30 26 C 0.000000 27 H 1.087390 0.000000 28 H 1.092944 1.780100 0.000000 29 H 1.092903 1.779986 1.786103 0.000000 30 H 2.542306 3.622732 2.338479 2.339653 0.000000 31 H 4.867857 5.952587 4.661916 4.664199 2.442463 32 H 7.119669 8.041479 7.173976 7.209806 5.501233 33 O 7.077656 8.101313 6.848879 7.127819 4.987974 34 H 6.886583 7.869409 6.582172 7.081352 4.974126 35 H 7.076274 8.006225 7.365723 6.800031 5.382852 36 O 7.216312 8.036394 7.691981 6.901119 5.909405 37 H 6.397464 7.171607 6.936017 6.126305 5.324396 31 32 33 34 35 31 H 0.000000 32 H 3.777384 0.000000 33 O 2.822572 2.073787 0.000000 34 H 3.124858 2.331865 0.966312 0.000000 35 H 3.751271 2.524628 3.517925 4.214303 0.000000 36 O 4.731792 3.447527 4.782595 5.382062 1.359582 37 H 4.500724 3.503673 4.873179 5.344111 1.847296 36 37 36 O 0.000000 37 H 0.965101 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672637 0.857893 -0.310948 2 6 0 0.177990 -0.371660 -0.068552 3 6 0 1.625834 -0.235477 -0.115176 4 6 0 2.309980 0.959030 0.223872 5 6 0 3.684849 1.022878 0.262427 6 6 0 4.443308 -0.115036 -0.041589 7 6 0 3.804553 -1.314805 -0.385000 8 6 0 2.430438 -1.363778 -0.418474 9 1 0 1.942797 -2.293501 -0.688552 10 1 0 4.397339 -2.185842 -0.625027 11 7 0 5.868704 -0.050531 -0.009511 12 8 0 6.417750 1.022604 0.294149 13 8 0 6.524521 -1.070033 -0.285617 14 1 0 4.187936 1.943899 0.520151 15 1 0 1.745863 1.852725 0.455604 16 1 0 -0.162237 -1.211294 -0.680302 17 6 0 -2.155934 0.580314 -0.154361 18 6 0 -2.839136 -0.240632 -1.049991 19 6 0 -4.199760 -0.504651 -0.909279 20 6 0 -4.905961 0.060634 0.154335 21 6 0 -4.237215 0.888671 1.058999 22 6 0 -2.882905 1.143264 0.897873 23 1 0 -2.381124 1.793236 1.606716 24 1 0 -4.793064 1.329642 1.877747 25 8 0 -6.238537 -0.130753 0.386850 26 6 0 -6.969046 -0.965561 -0.511432 27 1 0 -7.991372 -0.977088 -0.141119 28 1 0 -6.954153 -0.561547 -1.526852 29 1 0 -6.572205 -1.983859 -0.516254 30 1 0 -4.691899 -1.145120 -1.627534 31 1 0 -2.307568 -0.682120 -1.884869 32 1 0 -0.406331 1.635328 0.413686 33 8 0 -0.384138 1.369406 -1.642860 34 1 0 -0.955121 2.133541 -1.797243 35 1 0 -0.091361 -0.761749 1.140709 36 8 0 -0.371287 -1.179524 2.403867 37 1 0 -1.321028 -1.032639 2.492389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0645152 0.0967111 0.0961427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.7029686613 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001969 0.000049 0.000005 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25264812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1534 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2058 1811. Error on total polarization charges = 0.02434 SCF Done: E(RB3LYP) = -1012.42311716 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021869 -0.000032876 -0.000004620 2 6 0.000050497 -0.000046510 -0.000013704 3 6 -0.000000913 0.000024305 -0.000019549 4 6 0.000002280 0.000014084 0.000006649 5 6 0.000023093 -0.000004321 0.000022655 6 6 -0.000035882 0.000016075 -0.000005811 7 6 -0.000006791 0.000001198 -0.000004639 8 6 0.000003638 -0.000004521 0.000001130 9 1 0.000000360 0.000000081 0.000001820 10 1 -0.000003142 0.000001910 -0.000002228 11 7 0.000013934 -0.000134049 0.000123237 12 8 0.000006270 0.000063120 -0.000076840 13 8 -0.000014716 0.000055305 -0.000059825 14 1 0.000010527 0.000004999 -0.000001483 15 1 -0.000000949 -0.000002884 0.000000502 16 1 -0.000032305 0.000040740 0.000003507 17 6 0.000006090 -0.000018328 0.000014558 18 6 0.000007269 0.000005130 -0.000005365 19 6 0.000010032 -0.000002381 0.000003925 20 6 -0.000021221 -0.000008694 -0.000034399 21 6 -0.000021953 0.000001423 0.000000443 22 6 -0.000007983 0.000001910 -0.000004867 23 1 -0.000000575 -0.000002835 -0.000002294 24 1 0.000001570 -0.000001734 -0.000001445 25 8 0.000029759 -0.000014212 0.000042388 26 6 0.000001035 0.000015406 -0.000003645 27 1 0.000007121 0.000003806 -0.000006551 28 1 -0.000002008 -0.000006382 0.000004881 29 1 0.000000454 0.000007693 -0.000002326 30 1 -0.000000699 -0.000002894 0.000000743 31 1 -0.000009209 0.000008214 0.000005729 32 1 -0.000030957 0.000010064 -0.000012469 33 8 -0.000040658 -0.000040839 -0.000022996 34 1 0.000039736 0.000020794 0.000007030 35 1 0.000007846 0.000011600 0.000039264 36 8 -0.000018248 -0.000008432 0.000003907 37 1 0.000004827 0.000024036 0.000002688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134049 RMS 0.000026855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107928 RMS 0.000020286 Search for a saddle point. Step number 40 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 22 24 26 27 28 30 32 33 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07879 0.00022 0.00156 0.00293 0.00355 Eigenvalues --- 0.00418 0.00503 0.00818 0.01192 0.01278 Eigenvalues --- 0.01422 0.01612 0.01703 0.01756 0.01787 Eigenvalues --- 0.01885 0.01996 0.02020 0.02089 0.02153 Eigenvalues --- 0.02193 0.02353 0.02507 0.02540 0.02615 Eigenvalues --- 0.02686 0.02730 0.02757 0.02905 0.04586 Eigenvalues --- 0.04728 0.05460 0.05991 0.06183 0.07393 Eigenvalues --- 0.07873 0.08417 0.08496 0.09357 0.10247 Eigenvalues --- 0.10713 0.10740 0.11038 0.11111 0.11514 Eigenvalues --- 0.11811 0.11900 0.12517 0.12600 0.13945 Eigenvalues --- 0.14410 0.15248 0.15744 0.16361 0.16734 Eigenvalues --- 0.17181 0.17436 0.17521 0.17957 0.18283 Eigenvalues --- 0.19127 0.19340 0.19630 0.19758 0.20301 Eigenvalues --- 0.21023 0.21266 0.24589 0.24960 0.25857 Eigenvalues --- 0.28002 0.28690 0.29690 0.30742 0.31415 Eigenvalues --- 0.31698 0.32881 0.33189 0.33471 0.33632 Eigenvalues --- 0.33887 0.34689 0.35073 0.35330 0.35573 Eigenvalues --- 0.35809 0.36014 0.36055 0.36388 0.36552 Eigenvalues --- 0.37340 0.39448 0.41119 0.41211 0.42350 Eigenvalues --- 0.42685 0.43561 0.43652 0.44675 0.46057 Eigenvalues --- 0.49103 0.50666 0.51185 0.52601 0.55729 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70101 -0.65745 0.12204 -0.09070 0.08646 D19 D20 D7 D5 D1 1 0.06049 0.05548 -0.05412 0.05247 -0.05073 RFO step: Lambda0=1.097704941D-09 Lambda=-1.40237371D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233255 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000880 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 (Linear) (Quad) (Total) R1 2.86225 0.00003 0.00000 0.00004 0.00004 2.86229 R2 2.86700 -0.00001 0.00000 0.00004 0.00004 2.86704 R3 2.07045 -0.00000 0.00000 -0.00002 -0.00002 2.07043 R4 2.75075 0.00002 0.00000 0.00004 0.00004 2.75079 R5 2.74952 -0.00001 0.00000 -0.00008 -0.00008 2.74944 R6 2.06576 -0.00001 0.00000 -0.00004 -0.00004 2.06572 R7 2.45449 0.00004 0.00000 0.00025 0.00025 2.45474 R8 2.67905 -0.00000 0.00000 0.00002 0.00002 2.67907 R9 2.68078 0.00001 0.00000 0.00000 0.00000 2.68078 R10 2.60195 -0.00001 0.00000 -0.00003 -0.00003 2.60192 R11 2.04459 -0.00000 0.00000 0.00001 0.00001 2.04460 R12 2.64733 -0.00003 0.00000 -0.00002 -0.00002 2.64731 R13 2.04213 0.00001 0.00000 0.00001 0.00001 2.04214 R14 2.64925 0.00000 0.00000 -0.00003 -0.00003 2.64921 R15 2.69705 -0.00000 0.00000 0.00003 0.00003 2.69708 R16 2.59912 -0.00000 0.00000 0.00002 0.00002 2.59914 R17 2.04205 -0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R19 2.34910 0.00006 0.00000 0.00014 0.00014 2.34924 R20 2.34944 -0.00008 0.00000 -0.00022 -0.00022 2.34921 R21 2.63403 -0.00001 0.00000 -0.00002 -0.00002 2.63401 R22 2.64061 0.00001 0.00000 0.00002 0.00002 2.64063 R23 2.63263 0.00000 0.00000 -0.00001 -0.00001 2.63262 R24 2.04798 -0.00001 0.00000 -0.00002 -0.00002 2.04796 R25 2.63855 0.00000 0.00000 0.00002 0.00002 2.63856 R26 2.04256 0.00000 0.00000 0.00002 0.00002 2.04258 R27 2.63973 -0.00002 0.00000 -0.00004 -0.00004 2.63969 R28 2.58171 -0.00005 0.00000 -0.00007 -0.00007 2.58164 R29 2.62184 -0.00001 0.00000 0.00001 0.00001 2.62186 R30 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R31 2.04990 -0.00000 0.00000 0.00001 0.00001 2.04992 R32 2.69739 -0.00002 0.00000 -0.00009 -0.00009 2.69729 R33 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R34 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R35 2.06529 -0.00001 0.00000 -0.00000 -0.00000 2.06528 R36 1.82606 -0.00001 0.00000 -0.00001 -0.00001 1.82605 R37 2.56924 0.00002 0.00000 -0.00017 -0.00017 2.56907 R38 1.82378 -0.00000 0.00000 -0.00001 -0.00001 1.82377 A1 1.96496 0.00002 0.00000 0.00004 0.00004 1.96500 A2 1.91099 -0.00000 0.00000 0.00010 0.00010 1.91109 A3 1.89694 0.00000 0.00000 0.00010 0.00010 1.89704 A4 1.87465 -0.00002 0.00000 -0.00025 -0.00025 1.87440 A5 1.93104 -0.00001 0.00000 -0.00005 -0.00005 1.93099 A6 1.88352 0.00001 0.00000 0.00005 0.00005 1.88357 A7 2.06888 -0.00002 0.00000 0.00004 0.00004 2.06892 A8 1.93817 -0.00001 0.00000 0.00011 0.00011 1.93828 A9 1.85078 0.00006 0.00000 0.00045 0.00045 1.85123 A10 1.94300 0.00003 0.00000 0.00033 0.00033 1.94332 A11 1.83828 -0.00004 0.00000 -0.00051 -0.00051 1.83776 A12 1.79855 -0.00002 0.00000 -0.00054 -0.00054 1.79801 A13 2.15485 -0.00000 0.00000 -0.00012 -0.00012 2.15473 A14 2.09071 -0.00000 0.00000 0.00010 0.00010 2.09081 A15 2.03484 0.00000 0.00000 0.00000 0.00000 2.03485 A16 2.12661 -0.00000 0.00000 -0.00001 -0.00001 2.12661 A17 2.08930 -0.00000 0.00000 -0.00002 -0.00002 2.08928 A18 2.06726 0.00000 0.00000 0.00003 0.00003 2.06729 A19 2.09078 -0.00000 0.00000 -0.00002 -0.00002 2.09077 A20 2.10721 0.00000 0.00000 0.00004 0.00004 2.10725 A21 2.08518 -0.00000 0.00000 -0.00002 -0.00002 2.08515 A22 2.09627 0.00002 0.00000 0.00005 0.00005 2.09632 A23 2.09339 -0.00009 0.00000 -0.00022 -0.00022 2.09317 A24 2.09351 0.00007 0.00000 0.00016 0.00016 2.09367 A25 2.08477 -0.00001 0.00000 -0.00003 -0.00003 2.08473 A26 2.08782 0.00001 0.00000 0.00005 0.00005 2.08787 A27 2.11058 0.00000 0.00000 -0.00001 -0.00001 2.11057 A28 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A29 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 A30 2.07833 -0.00000 0.00000 -0.00001 -0.00001 2.07832 A31 2.07787 -0.00011 0.00000 -0.00027 -0.00027 2.07760 A32 2.07689 0.00005 0.00000 0.00013 0.00013 2.07703 A33 2.12842 0.00006 0.00000 0.00014 0.00014 2.12856 A34 2.11841 0.00002 0.00000 0.00010 0.00010 2.11851 A35 2.10907 -0.00001 0.00000 -0.00007 -0.00007 2.10900 A36 2.05571 -0.00001 0.00000 -0.00003 -0.00003 2.05567 A37 2.12402 0.00000 0.00000 0.00002 0.00002 2.12404 A38 2.08807 0.00000 0.00000 0.00004 0.00004 2.08812 A39 2.07106 -0.00000 0.00000 -0.00006 -0.00006 2.07100 A40 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A41 2.08274 0.00000 0.00000 0.00001 0.00001 2.08275 A42 2.11274 0.00000 0.00000 -0.00001 -0.00001 2.11273 A43 2.08425 0.00000 0.00000 0.00001 0.00001 2.08426 A44 2.17277 0.00004 0.00000 0.00007 0.00007 2.17284 A45 2.02615 -0.00004 0.00000 -0.00008 -0.00008 2.02608 A46 2.09541 -0.00000 0.00000 -0.00002 -0.00002 2.09539 A47 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A48 2.11051 0.00000 0.00000 0.00001 0.00001 2.11052 A49 2.11924 0.00001 0.00000 0.00003 0.00003 2.11927 A50 2.08611 -0.00000 0.00000 -0.00001 -0.00001 2.08610 A51 2.07784 -0.00000 0.00000 -0.00002 -0.00002 2.07782 A52 2.06464 0.00005 0.00000 0.00015 0.00015 2.06479 A53 1.84735 -0.00001 0.00000 -0.00005 -0.00005 1.84730 A54 1.94069 0.00001 0.00000 0.00010 0.00010 1.94078 A55 1.94107 -0.00001 0.00000 -0.00006 -0.00006 1.94101 A56 1.91041 0.00000 0.00000 -0.00004 -0.00004 1.91037 A57 1.91029 0.00001 0.00000 0.00005 0.00005 1.91034 A58 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A59 1.88279 0.00000 0.00000 -0.00002 -0.00002 1.88276 A60 1.81426 0.00004 0.00000 0.00113 0.00113 1.81539 A61 3.13924 -0.00003 0.00000 -0.00076 -0.00076 3.13848 A62 3.14915 0.00002 0.00000 0.00071 0.00071 3.14986 D1 -3.08537 0.00001 0.00000 -0.00053 -0.00053 -3.08590 D2 0.91569 -0.00001 0.00000 -0.00118 -0.00118 0.91451 D3 -1.02595 -0.00000 0.00000 -0.00083 -0.00083 -1.02678 D4 -1.00137 0.00000 0.00000 -0.00075 -0.00075 -1.00212 D5 2.99968 -0.00002 0.00000 -0.00139 -0.00139 2.99829 D6 1.05805 -0.00001 0.00000 -0.00104 -0.00104 1.05701 D7 1.05218 0.00001 0.00000 -0.00057 -0.00057 1.05161 D8 -1.22995 -0.00001 0.00000 -0.00121 -0.00121 -1.23116 D9 3.11160 -0.00001 0.00000 -0.00086 -0.00086 3.11074 D10 -1.18044 -0.00000 0.00000 0.00102 0.00102 -1.17943 D11 1.96139 -0.00000 0.00000 0.00120 0.00120 1.96259 D12 2.99775 0.00000 0.00000 0.00103 0.00103 2.99878 D13 -0.14360 0.00000 0.00000 0.00121 0.00121 -0.14239 D14 0.94597 0.00001 0.00000 0.00114 0.00114 0.94711 D15 -2.19538 0.00001 0.00000 0.00133 0.00133 -2.19406 D16 3.10668 0.00003 0.00000 0.00782 0.00782 3.11450 D17 0.94076 0.00001 0.00000 0.00773 0.00773 0.94849 D18 -1.10557 0.00003 0.00000 0.00803 0.00803 -1.09754 D19 0.51415 0.00002 0.00000 0.00170 0.00170 0.51586 D20 -2.71039 0.00002 0.00000 0.00148 0.00148 -2.70891 D21 2.79411 0.00002 0.00000 0.00225 0.00225 2.79636 D22 -0.43043 0.00002 0.00000 0.00203 0.00203 -0.42841 D23 -1.55182 -0.00002 0.00000 0.00149 0.00149 -1.55032 D24 1.50682 -0.00002 0.00000 0.00127 0.00127 1.50810 D25 0.67149 -0.00000 0.00000 -0.01055 -0.01055 0.66093 D26 2.88014 -0.00001 0.00000 -0.01043 -0.01043 2.86971 D27 -1.36633 -0.00001 0.00000 -0.01072 -0.01072 -1.37705 D28 3.05715 -0.00000 0.00000 -0.00021 -0.00021 3.05694 D29 -0.09009 -0.00000 0.00000 -0.00007 -0.00007 -0.09016 D30 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D31 3.13200 0.00000 0.00000 0.00014 0.00014 3.13214 D32 -3.06104 0.00000 0.00000 0.00025 0.00025 -3.06079 D33 0.08417 0.00000 0.00000 0.00027 0.00027 0.08445 D34 0.00318 -0.00000 0.00000 0.00004 0.00004 0.00322 D35 -3.13479 -0.00000 0.00000 0.00006 0.00006 -3.13473 D36 0.00203 -0.00000 0.00000 -0.00005 -0.00005 0.00198 D37 3.13814 0.00000 0.00000 0.00013 0.00013 3.13827 D38 -3.13398 0.00000 0.00000 -0.00020 -0.00020 -3.13418 D39 0.00213 0.00000 0.00000 -0.00002 -0.00002 0.00211 D40 0.00084 -0.00000 0.00000 0.00007 0.00007 0.00091 D41 3.13581 0.00000 0.00000 0.00006 0.00006 3.13587 D42 -3.13534 -0.00000 0.00000 -0.00011 -0.00011 -3.13545 D43 -0.00037 -0.00000 0.00000 -0.00012 -0.00012 -0.00049 D44 -0.00159 0.00000 0.00000 -0.00003 -0.00003 -0.00162 D45 3.13389 0.00000 0.00000 -0.00007 -0.00007 3.13382 D46 -3.13656 0.00000 0.00000 -0.00002 -0.00002 -3.13658 D47 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00114 D48 0.00370 0.00002 0.00000 -0.00033 -0.00033 0.00337 D49 -3.13850 -0.00003 0.00000 -0.00070 -0.00070 -3.13920 D50 3.13868 0.00002 0.00000 -0.00034 -0.00034 3.13834 D51 -0.00352 -0.00003 0.00000 -0.00071 -0.00071 -0.00423 D52 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D53 3.13746 -0.00000 0.00000 -0.00004 -0.00004 3.13741 D54 -3.13591 0.00000 0.00000 0.00002 0.00002 -3.13588 D55 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D56 3.13669 0.00000 0.00000 0.00024 0.00024 3.13693 D57 -0.01416 0.00001 0.00000 0.00039 0.00039 -0.01377 D58 -0.00513 0.00000 0.00000 0.00006 0.00006 -0.00507 D59 3.12720 0.00000 0.00000 0.00021 0.00021 3.12741 D60 -3.13208 -0.00000 0.00000 -0.00021 -0.00021 -3.13229 D61 0.00858 -0.00000 0.00000 -0.00013 -0.00013 0.00845 D62 0.00974 -0.00000 0.00000 -0.00003 -0.00003 0.00971 D63 -3.13278 0.00000 0.00000 0.00005 0.00005 -3.13274 D64 -0.00221 -0.00000 0.00000 -0.00001 -0.00001 -0.00222 D65 3.13909 0.00000 0.00000 0.00002 0.00002 3.13911 D66 -3.13462 -0.00000 0.00000 -0.00016 -0.00016 -3.13479 D67 0.00667 -0.00000 0.00000 -0.00013 -0.00013 0.00654 D68 0.00513 -0.00000 0.00000 -0.00007 -0.00007 0.00506 D69 3.14156 0.00000 0.00000 0.00011 0.00011 -3.14151 D70 -3.13616 -0.00000 0.00000 -0.00010 -0.00010 -3.13626 D71 0.00027 0.00000 0.00000 0.00008 0.00008 0.00036 D72 -0.00064 0.00000 0.00000 0.00010 0.00010 -0.00054 D73 3.13390 0.00000 0.00000 0.00007 0.00007 3.13397 D74 -3.13749 -0.00000 0.00000 -0.00007 -0.00007 -3.13756 D75 -0.00295 -0.00000 0.00000 -0.00010 -0.00010 -0.00305 D76 0.00169 0.00000 0.00000 0.00021 0.00021 0.00190 D77 3.13828 0.00001 0.00000 0.00039 0.00039 3.13866 D78 -0.00698 -0.00000 0.00000 -0.00005 -0.00005 -0.00703 D79 3.13553 -0.00000 0.00000 -0.00012 -0.00012 3.13541 D80 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D81 0.00113 -0.00000 0.00000 -0.00010 -0.00010 0.00104 D82 3.14062 0.00001 0.00000 0.00082 0.00082 3.14145 D83 -1.06945 0.00001 0.00000 0.00080 0.00080 -1.06866 D84 1.06746 0.00001 0.00000 0.00082 0.00082 1.06828 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014369 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-7.006371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015138 0.055166 0.064786 2 6 0 0.050696 0.011873 1.578409 3 6 0 1.344774 -0.015418 2.242841 4 6 0 2.513942 0.576102 1.701514 5 6 0 3.698666 0.616592 2.401928 6 6 0 3.767674 0.060009 3.685657 7 6 0 2.634410 -0.537328 4.255070 8 6 0 1.457612 -0.569591 3.543842 9 1 0 0.586033 -1.036438 3.988278 10 1 0 2.698353 -0.970666 5.242921 11 7 0 4.996078 0.094115 4.411506 12 8 0 5.991271 0.625002 3.888813 13 8 0 5.038622 -0.407163 5.548314 14 1 0 4.580042 1.069371 1.970680 15 1 0 2.486975 1.006270 0.709116 16 1 0 -0.611385 -0.767478 1.964665 17 6 0 -1.396259 0.157881 -0.482220 18 6 0 -2.303929 -0.891700 -0.350493 19 6 0 -3.603114 -0.802410 -0.845399 20 6 0 -4.017496 0.365161 -1.489316 21 6 0 -3.119296 1.425279 -1.632905 22 6 0 -1.828079 1.314011 -1.137596 23 1 0 -1.142292 2.145060 -1.263207 24 1 0 -3.445477 2.325452 -2.139916 25 8 0 -5.265008 0.559951 -2.010964 26 6 0 -6.219770 -0.494576 -1.893840 27 1 0 -7.126513 -0.128220 -2.369251 28 1 0 -5.877810 -1.396249 -2.408216 29 1 0 -6.426325 -0.726410 -0.845976 30 1 0 -4.274700 -1.640613 -0.724152 31 1 0 -1.996717 -1.807468 0.140898 32 1 0 0.568204 0.932266 -0.289054 33 8 0 0.680382 -1.132137 -0.451637 34 1 0 0.629293 -1.104843 -1.416204 35 1 0 -0.519166 1.106877 1.982883 36 8 0 -1.118353 2.247828 2.415816 37 1 0 -1.843321 2.381890 1.793032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514659 0.000000 3 C 2.552809 1.454941 0.000000 4 C 3.032207 2.530038 1.417705 0.000000 5 C 4.398387 3.788345 2.442449 1.376877 0.000000 6 C 5.214620 4.273025 2.820967 2.403127 1.400895 7 C 4.976958 3.760547 2.446348 2.788349 2.428643 8 C 3.817706 2.486050 1.418606 2.413010 2.780884 9 H 4.112336 2.681979 2.159796 3.398001 3.864906 10 H 5.921575 4.626459 3.427120 3.868858 3.404593 11 N 6.610995 5.700001 4.248191 3.706395 2.448400 12 O 7.117729 6.403462 4.970845 4.108343 2.732569 13 O 7.451055 6.388673 4.972336 4.705176 3.569776 14 H 5.049692 4.667672 3.423128 2.141152 1.080652 15 H 2.725755 2.771273 2.168129 1.081954 2.117936 16 H 2.163056 1.093130 2.114127 3.412056 4.547899 17 C 1.517171 2.522140 3.869012 4.498142 5.872563 18 C 2.539110 3.175116 4.561391 5.438480 6.773619 19 C 3.828266 4.459622 5.885421 6.767972 8.116323 20 C 4.332836 5.107439 6.544293 7.272247 8.645470 21 C 3.818905 4.728541 6.084812 6.600971 7.963570 22 C 2.535323 3.549935 4.823042 5.240057 6.599965 23 H 2.733289 3.748132 4.810981 4.961779 6.261334 24 H 4.689432 5.603732 6.901793 7.302841 8.636396 25 O 5.695918 6.437445 7.881315 8.619444 9.991210 26 C 6.558392 7.185523 8.635048 9.505296 10.865712 27 H 7.547274 8.192434 9.646078 10.488354 11.853413 28 H 6.553562 7.281701 8.700847 9.549951 10.904032 29 H 6.552311 6.955177 8.392632 9.386938 10.717647 30 H 4.679829 5.171222 6.559176 7.542105 8.856744 31 H 2.742765 3.093273 4.335339 5.335070 6.589819 32 H 1.095623 2.145310 2.812767 2.806263 4.140149 33 O 1.455655 2.413783 2.991436 3.303950 4.506764 34 H 1.978924 3.248005 3.884246 4.012187 5.192545 35 H 2.251815 1.298991 2.191209 3.092028 4.266859 36 O 3.408799 2.658462 3.349507 4.061829 5.085744 37 H 3.443014 3.041438 4.014146 4.717519 5.848133 6 7 8 9 10 6 C 0.000000 7 C 1.401903 0.000000 8 C 2.398519 1.375405 0.000000 9 H 3.378849 2.125120 1.084029 0.000000 10 H 2.151932 1.080611 2.141768 2.457713 0.000000 11 N 1.427233 2.449626 3.703253 4.572282 2.665435 12 O 2.303230 3.571228 4.701076 5.655694 3.901675 13 O 2.302835 2.733068 4.107057 4.759753 2.426449 14 H 2.149395 3.403735 3.861425 4.945427 4.290695 15 H 3.375706 3.870171 3.402734 4.305710 4.950590 16 H 4.777312 3.979209 2.610308 2.366677 4.662898 17 C 6.636791 6.258716 4.988284 5.034008 7.128584 18 C 7.352593 6.761951 5.423910 5.215148 7.504355 19 C 8.694985 8.061747 6.703029 6.400637 8.763815 20 C 9.353200 8.835174 7.495549 7.291159 9.602608 21 C 8.808031 8.463167 7.192100 7.168487 9.320009 22 C 7.493247 7.240311 6.021594 6.134096 8.149806 23 H 7.276432 7.204864 6.102177 6.378647 8.172393 24 H 9.544584 9.276658 8.045289 8.069086 10.154671 25 O 10.690687 10.142386 8.793484 8.530770 10.880108 26 C 11.453707 10.779955 9.408306 9.011764 11.432102 27 H 12.465178 11.803585 10.432962 10.036254 12.457242 28 H 11.501797 10.844123 9.482551 9.100872 11.500939 29 H 11.183549 10.399679 9.025051 8.522868 10.972423 30 H 9.328361 8.587531 7.226497 6.796966 9.202079 31 H 7.020042 6.323527 5.004474 4.697597 6.983878 32 H 5.176463 5.203651 4.211617 4.708682 6.225868 33 O 5.298093 5.130800 4.109062 4.441948 6.043697 34 H 6.102074 6.042012 5.057140 5.405088 6.974450 35 H 4.729945 4.220342 3.025689 3.136379 5.029559 36 O 5.502027 5.022268 3.980690 4.020444 5.737462 37 H 6.360537 5.885027 4.761590 4.733480 6.615752 11 12 13 14 15 11 N 0.000000 12 O 1.243165 0.000000 13 O 1.243150 2.174131 0.000000 14 H 2.661174 2.422451 3.897424 0.000000 15 H 4.564571 4.747202 5.650356 2.444678 0.000000 16 H 6.178431 7.016866 6.700369 5.506811 3.784498 17 C 8.050751 8.596496 8.837099 6.524087 4.149525 18 C 8.771463 9.438350 9.431000 7.524806 5.260972 19 C 10.118543 10.793632 10.757109 8.854260 6.540416 20 C 10.776719 11.365175 11.495129 9.294361 6.895816 21 C 10.206184 10.683269 11.021768 8.508366 6.090231 22 C 8.879741 9.321038 9.737321 7.126376 4.703695 23 H 8.607458 8.929816 9.545384 6.660348 4.284681 24 H 10.916036 11.326488 11.770981 9.104048 6.712021 25 O 12.114248 12.708871 12.815724 10.631933 8.227471 26 C 12.880186 13.557362 13.496099 11.576545 9.210610 27 H 13.891915 14.553589 14.517443 12.542434 10.157882 28 H 12.921735 13.587241 13.544488 11.602615 9.244431 29 H 12.601018 13.358189 13.131407 11.502108 9.212351 30 H 10.739254 11.480532 11.296158 9.644303 7.401385 31 H 8.411497 9.152689 8.983150 7.407973 5.323861 32 H 6.511823 6.852638 7.473525 4.606522 2.164141 33 O 6.616576 7.080437 7.451124 5.091326 3.030497 34 H 7.380279 7.738629 8.272451 5.639734 3.524879 35 H 6.110795 6.800777 6.774484 5.099361 3.266419 36 O 6.782884 7.439760 7.400666 5.835975 4.177640 37 H 7.672529 8.298180 8.321184 6.558495 4.671046 16 17 18 19 20 16 H 0.000000 17 C 2.731220 0.000000 18 C 2.870556 1.393857 0.000000 19 C 4.104647 2.433982 1.393122 0.000000 20 C 4.981410 2.815686 2.411002 1.396267 0.000000 21 C 4.903092 2.428832 2.770883 2.411813 1.396865 22 C 3.928990 1.397363 2.389796 2.777655 2.411964 23 H 4.379943 2.150191 3.377034 3.862356 3.389095 24 H 5.869062 3.412567 3.854249 3.388827 2.143182 25 O 6.262899 4.179226 3.692214 2.444680 1.366143 26 C 6.812967 5.068000 4.227699 2.835644 2.398499 27 H 7.851011 6.039747 5.283522 3.897562 3.268592 28 H 6.874058 5.119480 4.154686 2.822992 2.721711 29 H 6.458708 5.120141 4.155354 2.824233 2.721740 30 H 4.627308 3.402724 2.141128 1.080885 2.162119 31 H 2.515323 2.147423 1.083733 2.136221 3.385478 32 H 3.059381 2.120401 3.402906 4.551759 4.773979 33 O 2.764082 2.444897 2.995689 4.314175 5.038724 34 H 3.617094 2.563135 3.128092 4.281420 4.874311 35 H 1.876711 2.783275 3.553073 4.599488 4.984437 36 O 3.090732 3.583814 4.349103 5.110139 5.215316 37 H 3.386096 3.212920 3.939956 4.494214 4.423578 21 22 23 24 25 21 C 0.000000 22 C 1.387427 0.000000 23 H 2.136189 1.084769 0.000000 24 H 1.083405 2.154910 2.470996 0.000000 25 O 2.344313 3.625446 4.479788 2.538566 0.000000 26 C 3.656073 4.809350 5.757270 3.963561 1.427346 27 H 4.360431 5.627647 6.496310 4.429800 2.016718 28 H 4.021384 5.035902 6.023043 4.454132 2.088074 29 H 4.023116 5.039070 6.028302 4.457981 2.088200 30 H 3.400072 3.858328 4.943064 4.292048 2.734791 31 H 3.854506 3.377369 4.280658 4.937819 4.573501 32 H 3.955584 2.570588 2.312064 4.634252 6.093435 33 O 4.730044 3.570232 3.836771 5.641624 6.375133 34 H 4.527736 3.459357 3.704564 5.375355 6.153703 35 H 4.464972 3.390213 3.464565 5.200547 6.226793 36 O 4.590480 3.741987 3.680536 5.116271 6.296035 37 H 3.778923 3.119164 3.144540 4.247137 5.431186 26 27 28 29 30 26 C 0.000000 27 H 1.087389 0.000000 28 H 1.092946 1.780077 0.000000 29 H 1.092901 1.780018 1.786098 0.000000 30 H 2.542611 3.623054 2.337894 2.340961 0.000000 31 H 4.868062 5.952775 4.661541 4.665194 2.442408 32 H 7.119537 8.041176 7.173836 7.210048 5.501157 33 O 7.078032 8.101401 6.848930 7.129193 4.988552 34 H 6.892766 7.874936 6.588732 7.088731 4.981479 35 H 7.077465 8.007719 7.366305 6.801316 5.383379 36 O 7.219306 8.039929 7.694350 6.903618 5.911168 37 H 6.404716 7.178953 6.942760 6.134314 5.331824 31 32 33 34 35 31 H 0.000000 32 H 3.777542 0.000000 33 O 2.823832 2.073832 0.000000 34 H 3.132759 2.328951 0.966305 0.000000 35 H 3.750929 2.524789 3.518378 4.214790 0.000000 36 O 4.732040 3.448405 4.783502 5.383219 1.359494 37 H 4.505974 3.500278 4.874013 5.345122 1.847996 36 37 36 O 0.000000 37 H 0.965097 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672850 0.856328 -0.314701 2 6 0 0.177897 -0.371985 -0.066374 3 6 0 1.625689 -0.236055 -0.114066 4 6 0 2.309916 0.959609 0.220761 5 6 0 3.684780 1.023576 0.258803 6 6 0 4.443139 -0.115396 -0.041432 7 6 0 3.804353 -1.316324 -0.380631 8 6 0 2.430222 -1.365390 -0.413686 9 1 0 1.942527 -2.296015 -0.680541 10 1 0 4.397073 -2.188183 -0.617833 11 7 0 5.868545 -0.050537 -0.009735 12 8 0 6.417172 1.024029 0.289889 13 8 0 6.524577 -1.070889 -0.281627 14 1 0 4.187968 1.945422 0.513385 15 1 0 1.745828 1.854048 0.449692 16 1 0 -0.162785 -1.214920 -0.673275 17 6 0 -2.156174 0.579371 -0.157054 18 6 0 -2.839025 -0.246773 -1.048141 19 6 0 -4.199708 -0.509942 -0.906473 20 6 0 -4.906354 0.061555 0.153528 21 6 0 -4.237975 0.894769 1.053671 22 6 0 -2.883592 1.148410 0.891602 23 1 0 -2.382113 1.802543 1.596834 24 1 0 -4.794143 1.340470 1.869633 25 8 0 -6.238962 -0.128486 0.386736 26 6 0 -6.969261 -0.968750 -0.506537 27 1 0 -7.991842 -0.977265 -0.136847 28 1 0 -6.953506 -0.571487 -1.524607 29 1 0 -6.572923 -1.987251 -0.504354 30 1 0 -4.691562 -1.154610 -1.621174 31 1 0 -2.307138 -0.693283 -1.880128 32 1 0 -0.406984 1.637185 0.406388 33 8 0 -0.384258 1.361739 -1.648944 34 1 0 -0.950290 2.129370 -1.804175 35 1 0 -0.090490 -0.756286 1.145095 36 8 0 -0.368460 -1.168969 2.410263 37 1 0 -1.316321 -1.013388 2.503890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0642763 0.0967078 0.0961419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6661801613 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002337 -0.000016 -0.000013 Ang= 0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25212603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2534 2365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1987. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1835 1485. Error on total polarization charges = 0.02435 SCF Done: E(RB3LYP) = -1012.42311842 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003118 -0.000003718 0.000000091 2 6 0.000012992 -0.000026262 -0.000016584 3 6 0.000001067 0.000004858 -0.000002243 4 6 -0.000000541 -0.000001000 0.000000109 5 6 0.000003819 -0.000001230 0.000004808 6 6 -0.000012634 0.000003745 -0.000008630 7 6 -0.000000375 0.000002913 0.000000254 8 6 -0.000000959 0.000002912 -0.000000178 9 1 0.000000154 0.000001443 0.000000817 10 1 -0.000000150 0.000001483 -0.000000058 11 7 0.000011961 -0.000014233 0.000002659 12 8 0.000000741 0.000011611 -0.000012321 13 8 -0.000002989 0.000001181 0.000011289 14 1 0.000001822 0.000000179 -0.000001418 15 1 0.000000049 -0.000001952 -0.000001287 16 1 -0.000003384 0.000003742 0.000001012 17 6 0.000000626 0.000003885 0.000005075 18 6 -0.000002042 0.000000847 0.000003215 19 6 0.000001122 -0.000001559 0.000002256 20 6 -0.000012873 -0.000002771 -0.000010976 21 6 -0.000007465 0.000000071 -0.000001677 22 6 0.000000073 -0.000002382 -0.000004060 23 1 0.000000341 -0.000000863 -0.000000479 24 1 0.000000503 -0.000000946 -0.000001117 25 8 0.000021482 0.000002668 0.000013485 26 6 -0.000003962 -0.000002083 -0.000000912 27 1 0.000000835 0.000000022 -0.000000342 28 1 -0.000000111 -0.000001594 0.000002586 29 1 -0.000001889 0.000000997 0.000001106 30 1 0.000000140 0.000001122 0.000002081 31 1 -0.000000318 -0.000000266 0.000001774 32 1 -0.000001259 0.000000900 0.000001445 33 8 -0.000002840 -0.000000607 -0.000000336 34 1 0.000000196 -0.000001066 0.000000754 35 1 -0.000010757 0.000016042 0.000015561 36 8 0.000000271 0.000011005 -0.000005471 37 1 0.000003236 -0.000009094 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026262 RMS 0.000006247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022390 RMS 0.000004335 Search for a saddle point. Step number 41 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 22 24 26 27 28 30 32 33 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07823 0.00008 0.00145 0.00300 0.00355 Eigenvalues --- 0.00421 0.00500 0.00817 0.01195 0.01282 Eigenvalues --- 0.01421 0.01611 0.01703 0.01760 0.01787 Eigenvalues --- 0.01885 0.01999 0.02019 0.02090 0.02154 Eigenvalues --- 0.02195 0.02355 0.02503 0.02541 0.02616 Eigenvalues --- 0.02686 0.02730 0.02757 0.02905 0.04593 Eigenvalues --- 0.04723 0.05443 0.06013 0.06184 0.07388 Eigenvalues --- 0.07726 0.08417 0.08496 0.09397 0.10307 Eigenvalues --- 0.10713 0.10742 0.11037 0.11112 0.11515 Eigenvalues --- 0.11811 0.11900 0.12517 0.12600 0.13951 Eigenvalues --- 0.14414 0.15253 0.15745 0.16349 0.16734 Eigenvalues --- 0.17181 0.17437 0.17531 0.17959 0.18283 Eigenvalues --- 0.19127 0.19340 0.19633 0.19758 0.20301 Eigenvalues --- 0.21024 0.21270 0.24589 0.24968 0.25913 Eigenvalues --- 0.28009 0.28700 0.29697 0.30756 0.31421 Eigenvalues --- 0.31701 0.32881 0.33191 0.33471 0.33636 Eigenvalues --- 0.33889 0.34690 0.35073 0.35339 0.35574 Eigenvalues --- 0.35810 0.36014 0.36057 0.36389 0.36553 Eigenvalues --- 0.37342 0.39449 0.41120 0.41211 0.42363 Eigenvalues --- 0.42682 0.43562 0.43653 0.44679 0.46056 Eigenvalues --- 0.49106 0.50666 0.51185 0.52600 0.55789 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70153 -0.65711 0.12183 -0.09044 0.08649 D19 D5 D20 D2 D7 1 0.05886 0.05480 0.05438 0.05214 -0.05174 RFO step: Lambda0=4.912207072D-09 Lambda=-9.18056564D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207664 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86229 -0.00001 0.00000 -0.00002 -0.00002 2.86227 R2 2.86704 -0.00000 0.00000 0.00001 0.00001 2.86705 R3 2.07043 0.00000 0.00000 -0.00001 -0.00001 2.07042 R4 2.75079 -0.00000 0.00000 0.00008 0.00008 2.75087 R5 2.74944 -0.00000 0.00000 0.00003 0.00003 2.74947 R6 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06571 R7 2.45474 0.00002 0.00000 -0.00004 -0.00004 2.45469 R8 2.67907 -0.00000 0.00000 -0.00002 -0.00002 2.67906 R9 2.68078 -0.00000 0.00000 -0.00001 -0.00001 2.68077 R10 2.60192 0.00000 0.00000 0.00001 0.00001 2.60193 R11 2.04460 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R12 2.64731 -0.00001 0.00000 -0.00002 -0.00002 2.64728 R13 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R14 2.64921 -0.00000 0.00000 -0.00002 -0.00002 2.64920 R15 2.69708 0.00001 0.00000 0.00005 0.00005 2.69713 R16 2.59914 -0.00000 0.00000 0.00001 0.00001 2.59915 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R19 2.34924 0.00001 0.00000 0.00004 0.00004 2.34928 R20 2.34921 0.00001 0.00000 -0.00012 -0.00012 2.34909 R21 2.63401 -0.00000 0.00000 0.00000 0.00000 2.63401 R22 2.64063 0.00000 0.00000 0.00001 0.00001 2.64064 R23 2.63262 -0.00000 0.00000 0.00001 0.00001 2.63263 R24 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R25 2.63856 0.00000 0.00000 0.00000 0.00000 2.63856 R26 2.04258 -0.00000 0.00000 0.00000 0.00000 2.04258 R27 2.63969 -0.00000 0.00000 -0.00001 -0.00001 2.63968 R28 2.58164 -0.00002 0.00000 -0.00005 -0.00005 2.58158 R29 2.62186 0.00000 0.00000 -0.00001 -0.00001 2.62185 R30 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R31 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 R32 2.69729 0.00000 0.00000 -0.00006 -0.00006 2.69724 R33 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05486 R34 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R35 2.06528 0.00000 0.00000 0.00000 0.00000 2.06529 R36 1.82605 -0.00000 0.00000 -0.00000 -0.00000 1.82605 R37 2.56907 -0.00000 0.00000 0.00013 0.00013 2.56920 R38 1.82377 -0.00000 0.00000 0.00000 0.00000 1.82377 A1 1.96500 -0.00001 0.00000 0.00007 0.00007 1.96507 A2 1.91109 0.00000 0.00000 0.00001 0.00001 1.91110 A3 1.89704 0.00000 0.00000 0.00001 0.00001 1.89705 A4 1.87440 0.00000 0.00000 -0.00002 -0.00002 1.87438 A5 1.93099 0.00000 0.00000 -0.00006 -0.00006 1.93093 A6 1.88357 -0.00000 0.00000 -0.00001 -0.00001 1.88356 A7 2.06892 0.00000 0.00000 -0.00002 -0.00002 2.06890 A8 1.93828 0.00000 0.00000 0.00005 0.00005 1.93832 A9 1.85123 -0.00001 0.00000 0.00032 0.00032 1.85155 A10 1.94332 -0.00000 0.00000 0.00005 0.00005 1.94338 A11 1.83776 0.00000 0.00000 -0.00041 -0.00041 1.83736 A12 1.79801 -0.00000 0.00000 -0.00000 -0.00000 1.79801 A13 2.15473 0.00000 0.00000 -0.00002 -0.00002 2.15471 A14 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09081 A15 2.03485 0.00000 0.00000 0.00002 0.00002 2.03487 A16 2.12661 -0.00000 0.00000 -0.00001 -0.00001 2.12659 A17 2.08928 -0.00000 0.00000 -0.00002 -0.00002 2.08926 A18 2.06729 0.00000 0.00000 0.00003 0.00003 2.06732 A19 2.09077 -0.00000 0.00000 -0.00001 -0.00001 2.09075 A20 2.10725 0.00000 0.00000 0.00002 0.00002 2.10728 A21 2.08515 -0.00000 0.00000 -0.00001 -0.00001 2.08514 A22 2.09632 0.00000 0.00000 0.00003 0.00003 2.09636 A23 2.09317 -0.00001 0.00000 -0.00008 -0.00008 2.09309 A24 2.09367 0.00001 0.00000 0.00005 0.00005 2.09372 A25 2.08473 -0.00000 0.00000 -0.00002 -0.00002 2.08471 A26 2.08787 0.00000 0.00000 0.00002 0.00002 2.08789 A27 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A28 2.13309 -0.00000 0.00000 -0.00001 -0.00001 2.13308 A29 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A30 2.07832 -0.00000 0.00000 0.00000 0.00000 2.07832 A31 2.07760 -0.00002 0.00000 -0.00008 -0.00008 2.07751 A32 2.07703 0.00000 0.00000 0.00002 0.00002 2.07705 A33 2.12856 0.00001 0.00000 0.00007 0.00007 2.12862 A34 2.11851 -0.00000 0.00000 0.00006 0.00006 2.11857 A35 2.10900 0.00000 0.00000 -0.00003 -0.00003 2.10896 A36 2.05567 0.00000 0.00000 -0.00002 -0.00002 2.05565 A37 2.12404 -0.00000 0.00000 0.00001 0.00001 2.12405 A38 2.08812 -0.00000 0.00000 0.00002 0.00002 2.08814 A39 2.07100 0.00000 0.00000 -0.00004 -0.00004 2.07096 A40 2.08770 -0.00000 0.00000 -0.00001 -0.00001 2.08769 A41 2.08275 0.00000 0.00000 0.00001 0.00001 2.08276 A42 2.11273 0.00000 0.00000 -0.00000 -0.00000 2.11273 A43 2.08426 0.00000 0.00000 0.00001 0.00001 2.08427 A44 2.17284 0.00001 0.00000 0.00007 0.00007 2.17291 A45 2.02608 -0.00001 0.00000 -0.00008 -0.00008 2.02600 A46 2.09539 -0.00000 0.00000 -0.00001 -0.00001 2.09538 A47 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A48 2.11052 0.00000 0.00000 0.00001 0.00001 2.11052 A49 2.11927 -0.00000 0.00000 0.00002 0.00002 2.11929 A50 2.08610 -0.00000 0.00000 -0.00002 -0.00002 2.08608 A51 2.07782 0.00000 0.00000 -0.00000 -0.00000 2.07782 A52 2.06479 0.00001 0.00000 0.00009 0.00009 2.06488 A53 1.84730 -0.00000 0.00000 -0.00004 -0.00004 1.84726 A54 1.94078 0.00000 0.00000 0.00003 0.00003 1.94081 A55 1.94101 0.00000 0.00000 0.00000 0.00000 1.94102 A56 1.91037 0.00000 0.00000 0.00000 0.00000 1.91038 A57 1.91034 0.00000 0.00000 0.00001 0.00001 1.91035 A58 1.91279 -0.00000 0.00000 -0.00001 -0.00001 1.91278 A59 1.88276 -0.00000 0.00000 -0.00001 -0.00001 1.88276 A60 1.81539 -0.00002 0.00000 0.00041 0.00041 1.81580 A61 3.13848 0.00002 0.00000 -0.00066 -0.00066 3.13781 A62 3.14986 -0.00001 0.00000 -0.00026 -0.00026 3.14960 D1 -3.08590 0.00000 0.00000 -0.00052 -0.00052 -3.08642 D2 0.91451 -0.00000 0.00000 -0.00062 -0.00062 0.91389 D3 -1.02678 0.00000 0.00000 -0.00081 -0.00081 -1.02758 D4 -1.00212 0.00000 0.00000 -0.00050 -0.00050 -1.00262 D5 2.99829 -0.00000 0.00000 -0.00060 -0.00060 2.99769 D6 1.05701 0.00000 0.00000 -0.00079 -0.00079 1.05622 D7 1.05161 0.00000 0.00000 -0.00050 -0.00050 1.05112 D8 -1.23116 -0.00000 0.00000 -0.00060 -0.00060 -1.23176 D9 3.11074 0.00000 0.00000 -0.00079 -0.00079 3.10996 D10 -1.17943 -0.00000 0.00000 0.00108 0.00108 -1.17835 D11 1.96259 -0.00000 0.00000 0.00129 0.00129 1.96388 D12 2.99878 0.00000 0.00000 0.00104 0.00104 2.99981 D13 -0.14239 0.00000 0.00000 0.00125 0.00125 -0.14114 D14 0.94711 0.00000 0.00000 0.00110 0.00110 0.94821 D15 -2.19406 0.00000 0.00000 0.00131 0.00131 -2.19274 D16 3.11450 -0.00000 0.00000 0.00148 0.00148 3.11598 D17 0.94849 0.00000 0.00000 0.00142 0.00142 0.94991 D18 -1.09754 0.00000 0.00000 0.00149 0.00149 -1.09605 D19 0.51586 -0.00000 0.00000 0.00004 0.00004 0.51590 D20 -2.70891 -0.00000 0.00000 -0.00001 -0.00001 -2.70891 D21 2.79636 0.00000 0.00000 0.00014 0.00014 2.79650 D22 -0.42841 0.00000 0.00000 0.00010 0.00010 -0.42831 D23 -1.55032 0.00000 0.00000 -0.00005 -0.00005 -1.55038 D24 1.50810 0.00000 0.00000 -0.00010 -0.00010 1.50800 D25 0.66093 0.00000 0.00000 0.01470 0.01470 0.67564 D26 2.86971 0.00000 0.00000 0.01452 0.01452 2.88422 D27 -1.37705 0.00001 0.00000 0.01436 0.01436 -1.36269 D28 3.05694 0.00000 0.00000 -0.00004 -0.00004 3.05689 D29 -0.09016 -0.00000 0.00000 -0.00006 -0.00006 -0.09022 D30 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D31 3.13214 -0.00000 0.00000 -0.00002 -0.00002 3.13212 D32 -3.06079 -0.00000 0.00000 0.00003 0.00003 -3.06075 D33 0.08445 -0.00000 0.00000 0.00004 0.00004 0.08449 D34 0.00322 -0.00000 0.00000 -0.00001 -0.00001 0.00321 D35 -3.13473 0.00000 0.00000 -0.00000 -0.00000 -3.13473 D36 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D37 3.13827 -0.00000 0.00000 0.00002 0.00002 3.13829 D38 -3.13418 0.00000 0.00000 0.00002 0.00002 -3.13416 D39 0.00211 0.00000 0.00000 0.00004 0.00004 0.00215 D40 0.00091 -0.00000 0.00000 0.00001 0.00001 0.00091 D41 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D42 -3.13545 -0.00000 0.00000 -0.00001 -0.00001 -3.13546 D43 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D44 -0.00162 0.00000 0.00000 -0.00002 -0.00002 -0.00164 D45 3.13382 -0.00000 0.00000 -0.00002 -0.00002 3.13380 D46 -3.13658 0.00000 0.00000 -0.00001 -0.00001 -3.13659 D47 -0.00114 -0.00000 0.00000 -0.00002 -0.00002 -0.00115 D48 0.00337 0.00001 0.00000 0.00004 0.00004 0.00341 D49 -3.13920 -0.00001 0.00000 -0.00020 -0.00020 -3.13940 D50 3.13834 0.00001 0.00000 0.00003 0.00003 3.13838 D51 -0.00423 -0.00001 0.00000 -0.00020 -0.00020 -0.00443 D52 -0.00053 -0.00000 0.00000 0.00002 0.00002 -0.00051 D53 3.13741 -0.00000 0.00000 0.00001 0.00001 3.13742 D54 -3.13588 0.00000 0.00000 0.00002 0.00002 -3.13586 D55 0.00205 0.00000 0.00000 0.00001 0.00001 0.00207 D56 3.13693 0.00000 0.00000 0.00022 0.00022 3.13716 D57 -0.01377 0.00000 0.00000 0.00022 0.00022 -0.01355 D58 -0.00507 0.00000 0.00000 0.00002 0.00002 -0.00505 D59 3.12741 0.00000 0.00000 0.00001 0.00001 3.12742 D60 -3.13229 -0.00000 0.00000 -0.00026 -0.00026 -3.13255 D61 0.00845 -0.00000 0.00000 -0.00033 -0.00033 0.00811 D62 0.00971 -0.00000 0.00000 -0.00005 -0.00005 0.00965 D63 -3.13274 -0.00000 0.00000 -0.00013 -0.00013 -3.13286 D64 -0.00222 -0.00000 0.00000 0.00003 0.00003 -0.00219 D65 3.13911 -0.00000 0.00000 0.00003 0.00003 3.13913 D66 -3.13479 0.00000 0.00000 0.00003 0.00003 -3.13475 D67 0.00654 0.00000 0.00000 0.00003 0.00003 0.00657 D68 0.00506 -0.00000 0.00000 -0.00003 -0.00003 0.00503 D69 -3.14151 0.00000 0.00000 0.00005 0.00005 -3.14146 D70 -3.13626 -0.00000 0.00000 -0.00003 -0.00003 -3.13629 D71 0.00036 -0.00000 0.00000 0.00005 0.00005 0.00041 D72 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D73 3.13397 0.00000 0.00000 0.00004 0.00004 3.13401 D74 -3.13756 0.00000 0.00000 -0.00008 -0.00008 -3.13764 D75 -0.00305 -0.00000 0.00000 -0.00003 -0.00003 -0.00308 D76 0.00190 -0.00000 0.00000 -0.00069 -0.00069 0.00121 D77 3.13866 -0.00000 0.00000 -0.00062 -0.00062 3.13805 D78 -0.00703 -0.00000 0.00000 0.00005 0.00005 -0.00698 D79 3.13541 -0.00000 0.00000 0.00012 0.00012 3.13553 D80 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D81 0.00104 0.00000 0.00000 0.00007 0.00007 0.00111 D82 3.14145 0.00000 0.00000 0.00093 0.00093 -3.14081 D83 -1.06866 0.00000 0.00000 0.00093 0.00093 -1.06773 D84 1.06828 0.00000 0.00000 0.00094 0.00094 1.06922 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.018705 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-4.344647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015054 0.055763 0.064771 2 6 0 0.050690 0.012565 1.578384 3 6 0 1.344831 -0.015131 2.242716 4 6 0 2.514124 0.575990 1.701245 5 6 0 3.698919 0.616167 2.401568 6 6 0 3.767836 0.059657 3.685320 7 6 0 2.634455 -0.537299 4.254880 8 6 0 1.457587 -0.569243 3.543744 9 1 0 0.585897 -1.035787 3.988278 10 1 0 2.698347 -0.970600 5.242751 11 7 0 4.996367 0.093487 4.411017 12 8 0 5.991587 0.624114 3.888065 13 8 0 5.038887 -0.407481 5.547890 14 1 0 4.580412 1.068652 1.970245 15 1 0 2.487189 1.006067 0.708808 16 1 0 -0.611704 -0.766441 1.964786 17 6 0 -1.396353 0.158209 -0.482276 18 6 0 -2.304303 -0.890988 -0.349425 19 6 0 -3.603405 -0.801981 -0.844613 20 6 0 -4.017400 0.364913 -1.490007 21 6 0 -3.118931 1.424641 -1.634736 22 6 0 -1.827830 1.313661 -1.139078 23 1 0 -1.141861 2.144436 -1.265482 24 1 0 -3.444834 2.324293 -2.142853 25 8 0 -5.264758 0.559488 -2.012030 26 6 0 -6.219691 -0.494805 -1.894571 27 1 0 -7.125938 -0.128904 -2.371274 28 1 0 -5.877347 -1.397123 -2.407560 29 1 0 -6.427261 -0.725389 -0.846628 30 1 0 -4.275223 -1.639865 -0.722438 31 1 0 -1.997409 -1.806258 0.143091 32 1 0 0.567971 0.932918 -0.289156 33 8 0 0.680462 -1.131500 -0.451647 34 1 0 0.630489 -1.103575 -1.416253 35 1 0 -0.518371 1.107832 1.983206 36 8 0 -1.115937 2.249402 2.416956 37 1 0 -1.849396 2.377562 1.802930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514648 0.000000 3 C 2.552798 1.454959 0.000000 4 C 3.032167 2.530030 1.417696 0.000000 5 C 4.398356 3.788343 2.442437 1.376882 0.000000 6 C 5.214572 4.273005 2.820931 2.403112 1.400883 7 C 4.976947 3.760562 2.446343 2.788358 2.428648 8 C 3.817694 2.486061 1.418601 2.413013 2.780886 9 H 4.112329 2.681992 2.159793 3.398000 3.864907 10 H 5.921567 4.626477 3.427118 3.868868 3.404599 11 N 6.610957 5.700007 4.248181 3.706373 2.448357 12 O 7.117553 6.403349 4.970729 4.108193 2.732410 13 O 7.451047 6.388704 4.972340 4.705138 3.569694 14 H 5.049680 4.667682 3.423128 2.141173 1.080653 15 H 2.725677 2.771234 2.168110 1.081953 2.117958 16 H 2.163077 1.093125 2.114176 3.412093 4.547950 17 C 1.517176 2.522194 3.869071 4.498237 5.872654 18 C 2.539156 3.174720 4.560975 5.438245 6.773341 19 C 3.828308 4.459462 5.885216 6.767892 8.116204 20 C 4.332850 5.107692 6.544553 7.272513 8.645753 21 C 3.818902 4.729122 6.085454 6.601537 7.964198 22 C 2.535306 3.550533 4.823691 5.240626 6.600577 23 H 2.733236 3.748949 4.811945 4.962632 6.262268 24 H 4.689419 5.604496 6.902681 7.303618 8.637283 25 O 5.695897 6.437715 7.881606 8.619726 9.991524 26 C 6.558520 7.185855 8.635347 9.505579 10.865997 27 H 7.547329 8.192911 9.646542 10.488712 11.853804 28 H 6.553143 7.281249 8.700277 9.549463 10.903482 29 H 6.553187 6.956228 8.393684 9.387950 10.718678 30 H 4.679885 5.170863 6.558727 7.541849 8.856411 31 H 2.742857 3.092393 4.334412 5.334499 6.589159 32 H 1.095620 2.145305 2.812950 2.806530 4.140430 33 O 1.455696 2.413819 2.991197 3.303450 4.506246 34 H 1.978953 3.248043 3.883689 4.010961 5.191197 35 H 2.252062 1.298969 2.190870 3.091663 4.266414 36 O 3.409393 2.658507 3.348708 4.060775 5.084341 37 H 3.447915 3.042031 4.015156 4.721897 5.851895 6 7 8 9 10 6 C 0.000000 7 C 1.401894 0.000000 8 C 2.398501 1.375410 0.000000 9 H 3.378834 2.125125 1.084029 0.000000 10 H 2.151935 1.080611 2.141774 2.457722 0.000000 11 N 1.427259 2.449673 3.703287 4.572332 2.665512 12 O 2.303213 3.571242 4.701044 5.655688 3.901758 13 O 2.302815 2.733135 4.107125 4.759862 2.426590 14 H 2.149379 3.403731 3.861428 4.945429 4.290688 15 H 3.375703 3.870179 3.402725 4.305694 4.950599 16 H 4.777347 3.979269 2.610356 2.366709 4.662957 17 C 6.636822 6.258736 4.988285 5.033963 7.128583 18 C 7.352126 6.761364 5.423292 5.214392 7.503684 19 C 8.694705 8.061375 6.702647 6.400136 8.763362 20 C 9.353453 8.835433 7.495784 7.291358 9.602858 21 C 8.808731 8.463937 7.192826 7.169222 9.320823 22 C 7.493918 7.241051 6.022301 6.134799 8.150574 23 H 7.277490 7.206015 6.103264 6.379730 8.173600 24 H 9.545615 9.277793 8.046345 8.070173 10.155891 25 O 10.690995 10.142714 8.793780 8.531046 10.880443 26 C 11.453965 10.780234 9.408582 9.012025 11.432373 27 H 12.465640 11.804150 10.433515 10.036868 12.457865 28 H 11.501085 10.843347 9.481807 9.100045 11.500074 29 H 11.184581 10.400743 9.026105 8.523910 10.973486 30 H 9.327781 8.586791 7.225763 6.796046 9.201199 31 H 7.019051 6.322280 5.003163 4.696015 6.982477 32 H 5.176696 5.203860 4.211773 4.708775 6.226065 33 O 5.297663 5.130551 4.108918 4.441963 6.043502 34 H 6.100992 6.041382 5.056794 5.405140 6.973955 35 H 4.729421 4.219865 3.025271 3.136052 5.029094 36 O 5.500451 5.020867 3.979628 4.019671 5.736052 37 H 6.361554 5.883314 4.759226 4.728355 6.612452 11 12 13 14 15 11 N 0.000000 12 O 1.243184 0.000000 13 O 1.243084 2.174131 0.000000 14 H 2.661077 2.422202 3.897270 0.000000 15 H 4.564550 4.747038 5.650309 2.444733 0.000000 16 H 6.178509 7.016844 6.700498 5.506874 3.784495 17 C 8.050799 8.596430 8.837150 6.524222 4.149632 18 C 8.771019 9.437884 9.430511 7.524650 5.260900 19 C 10.118280 10.793325 10.756809 8.854239 6.540451 20 C 10.777000 11.365327 11.495430 9.294673 6.896053 21 C 10.206917 10.683807 11.022558 8.508966 6.090648 22 C 8.880430 9.321530 9.738053 7.126954 4.704114 23 H 8.608534 8.930650 9.546516 6.661204 4.285290 24 H 10.917123 11.327340 11.772155 9.104876 6.712570 25 O 12.114593 12.709075 12.816104 10.632268 8.227702 26 C 12.880469 13.557514 13.496423 11.576849 9.210862 27 H 13.892415 14.553894 14.518048 12.542789 10.158114 28 H 12.921013 13.586460 13.543735 11.602153 9.244055 29 H 12.602090 13.359127 13.132535 11.503139 9.213292 30 H 10.738680 11.479971 11.295505 9.644111 7.401327 31 H 8.410537 9.151809 8.982087 7.407518 5.323611 32 H 6.512063 6.852748 7.473746 4.606843 2.164413 33 O 6.616127 7.079783 7.450807 5.090760 3.029870 34 H 7.379087 7.737058 8.271506 5.638158 3.523324 35 H 6.110277 6.800149 6.773940 5.098949 3.266165 36 O 6.781187 7.437918 7.398894 5.834561 4.176861 37 H 7.673564 8.300806 8.320435 6.563815 4.678042 16 17 18 19 20 16 H 0.000000 17 C 2.731073 0.000000 18 C 2.869839 1.393857 0.000000 19 C 4.104176 2.433995 1.393126 0.000000 20 C 4.981397 2.815694 2.410999 1.396268 0.000000 21 C 4.903426 2.428846 2.770881 2.411815 1.396859 22 C 3.929346 1.397366 2.389782 2.777646 2.411948 23 H 4.380514 2.150181 3.377015 3.862344 3.389076 24 H 5.869579 3.412581 3.854248 3.388828 2.143177 25 O 6.262912 4.179202 3.692212 2.444699 1.366115 26 C 6.813072 5.068096 4.227849 2.835793 2.398515 27 H 7.851313 6.039776 5.283636 3.897687 3.268562 28 H 6.873294 5.119091 4.154364 2.822731 2.721411 29 H 6.459601 5.120892 4.156130 2.824895 2.722155 30 H 4.626598 3.402740 2.141140 1.080887 2.162121 31 H 2.513955 2.147437 1.083732 2.136201 3.385462 32 H 3.059364 2.120386 3.402973 4.551789 4.773918 33 O 2.764437 2.444882 2.996184 4.314455 5.038586 34 H 3.617751 2.563688 3.129907 4.282941 4.874911 35 H 1.876686 2.784104 3.553308 4.600150 4.985814 36 O 3.090957 3.585702 4.350531 5.112364 5.218634 37 H 3.382726 3.217599 3.939923 4.493943 4.426560 21 22 23 24 25 21 C 0.000000 22 C 1.387421 0.000000 23 H 2.136180 1.084766 0.000000 24 H 1.083406 2.154911 2.470995 0.000000 25 O 2.344229 3.625368 4.479696 2.538459 0.000000 26 C 3.656022 4.809342 5.757231 3.963432 1.427316 27 H 4.360286 5.627544 6.496155 4.429546 2.016664 28 H 4.021003 5.035473 6.022609 4.453776 2.088070 29 H 4.023529 5.039645 6.028830 4.458209 2.088177 30 H 3.400073 3.858321 4.943055 4.292047 2.734846 31 H 3.854503 3.377368 4.280657 4.937817 4.573496 32 H 3.955455 2.570446 2.311820 4.634082 6.093313 33 O 4.729582 3.569720 3.836006 5.640988 6.374941 34 H 4.527445 3.458784 3.703178 5.374614 6.154239 35 H 4.466854 3.392006 3.466592 5.202723 6.228224 36 O 4.594390 3.745367 3.684024 5.120666 6.299558 37 H 3.786466 3.128540 3.157547 4.256462 5.433600 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092947 1.780076 0.000000 29 H 1.092903 1.780025 1.786096 0.000000 30 H 2.542836 3.623291 2.337811 2.341572 0.000000 31 H 4.868228 5.952928 4.661237 4.665984 2.442389 32 H 7.119558 8.041076 7.173482 7.210688 5.501224 33 O 7.078102 8.101237 6.848432 7.130264 4.989045 34 H 6.893791 7.875545 6.589446 7.090792 4.983472 35 H 7.078888 8.009429 7.366970 6.803208 5.383706 36 O 7.222759 8.043855 7.697020 6.907281 5.912975 37 H 6.404802 7.179711 6.942684 6.132317 5.329337 31 32 33 34 35 31 H 0.000000 32 H 3.777711 0.000000 33 O 2.824891 2.073856 0.000000 34 H 3.135469 2.328424 0.966303 0.000000 35 H 3.750400 2.524750 3.518567 4.215034 0.000000 36 O 4.732424 3.448437 4.783976 5.383859 1.359561 37 H 4.503479 3.508202 4.878198 5.350820 1.848335 36 37 36 O 0.000000 37 H 0.965098 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672987 0.856374 -0.313449 2 6 0 0.177843 -0.372037 -0.065952 3 6 0 1.625635 -0.236016 -0.113948 4 6 0 2.309862 0.959505 0.221351 5 6 0 3.684737 1.023514 0.259124 6 6 0 4.443058 -0.115267 -0.041869 7 6 0 3.804281 -1.316051 -0.381562 8 6 0 2.430139 -1.365161 -0.414332 9 1 0 1.942425 -2.295667 -0.681563 10 1 0 4.396989 -2.187754 -0.619365 11 7 0 5.868490 -0.050272 -0.010421 12 8 0 6.416976 1.024248 0.289707 13 8 0 6.524560 -1.070403 -0.282753 14 1 0 4.187963 1.945235 0.514088 15 1 0 1.745759 1.853788 0.450846 16 1 0 -0.163001 -1.214731 -0.673089 17 6 0 -2.156334 0.579234 -0.156295 18 6 0 -2.838788 -0.247237 -1.047384 19 6 0 -4.199548 -0.510331 -0.906268 20 6 0 -4.906688 0.061617 0.153163 21 6 0 -4.238726 0.895156 1.053304 22 6 0 -2.884257 1.148666 0.891803 23 1 0 -2.383073 1.802964 1.597088 24 1 0 -4.795273 1.341167 1.868840 25 8 0 -6.239367 -0.128288 0.385914 26 6 0 -6.969602 -0.968210 -0.507683 27 1 0 -7.992466 -0.975807 -0.138762 28 1 0 -6.952765 -0.571259 -1.525858 29 1 0 -6.574064 -1.987023 -0.504910 30 1 0 -4.691076 -1.155282 -1.620939 31 1 0 -2.306545 -0.694088 -1.878959 32 1 0 -0.407319 1.636700 0.408281 33 8 0 -0.384252 1.362882 -1.647290 34 1 0 -0.949386 2.131382 -1.801473 35 1 0 -0.089689 -0.757052 1.145456 36 8 0 -0.365865 -1.170358 2.410885 37 1 0 -1.316069 -1.027858 2.501552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0641681 0.0967050 0.0961369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6352576516 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.96D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000273 -0.000012 -0.000012 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25230000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2535 2366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2361 1246. Error on total polarization charges = 0.02434 SCF Done: E(RB3LYP) = -1012.42311820 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004254 -0.000002969 0.000000863 2 6 0.000012566 -0.000011510 -0.000012973 3 6 -0.000002807 -0.000001956 -0.000002156 4 6 -0.000000475 -0.000003061 -0.000000916 5 6 -0.000004613 -0.000000178 -0.000002901 6 6 -0.000000171 -0.000001898 -0.000011710 7 6 0.000001968 0.000002716 0.000000609 8 6 -0.000000055 0.000003055 -0.000000368 9 1 0.000000104 0.000001507 0.000000698 10 1 0.000000318 0.000001836 0.000000725 11 7 -0.000001684 0.000045904 -0.000047700 12 8 0.000000268 -0.000010479 0.000005170 13 8 0.000008384 -0.000029967 0.000054111 14 1 -0.000001424 -0.000001090 -0.000002216 15 1 0.000000995 -0.000000700 -0.000001341 16 1 0.000003919 -0.000001276 0.000004590 17 6 0.000002423 0.000013967 -0.000001471 18 6 -0.000003133 -0.000002824 0.000002454 19 6 -0.000002336 -0.000000676 0.000000520 20 6 -0.000001954 0.000002812 -0.000004606 21 6 0.000002574 0.000000045 0.000004245 22 6 0.000000959 -0.000004667 0.000002011 23 1 0.000001045 -0.000001620 -0.000000503 24 1 0.000000423 -0.000001419 -0.000000706 25 8 0.000012722 0.000007977 -0.000004826 26 6 -0.000008673 -0.000011041 0.000004950 27 1 -0.000003673 -0.000003217 0.000002478 28 1 0.000000037 0.000000124 0.000000913 29 1 -0.000000506 -0.000001419 0.000002235 30 1 -0.000001668 0.000000754 0.000002608 31 1 0.000000860 -0.000001663 0.000002253 32 1 0.000002367 -0.000002205 0.000002066 33 8 0.000002919 0.000006598 0.000005323 34 1 -0.000007745 -0.000004664 -0.000000012 35 1 -0.000013650 0.000007726 0.000002569 36 8 -0.000005201 0.000005912 0.000004095 37 1 0.000009169 -0.000000433 -0.000011082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054111 RMS 0.000009839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062847 RMS 0.000007045 Search for a saddle point. Step number 42 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 22 24 26 27 28 30 32 33 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07703 0.00053 0.00166 0.00311 0.00362 Eigenvalues --- 0.00417 0.00505 0.00818 0.01197 0.01286 Eigenvalues --- 0.01420 0.01609 0.01703 0.01762 0.01787 Eigenvalues --- 0.01886 0.01999 0.02019 0.02090 0.02154 Eigenvalues --- 0.02195 0.02357 0.02499 0.02542 0.02618 Eigenvalues --- 0.02686 0.02731 0.02758 0.02904 0.04607 Eigenvalues --- 0.04725 0.05426 0.06053 0.06187 0.07360 Eigenvalues --- 0.07552 0.08417 0.08495 0.09452 0.10418 Eigenvalues --- 0.10713 0.10747 0.11037 0.11114 0.11518 Eigenvalues --- 0.11811 0.11901 0.12517 0.12600 0.13954 Eigenvalues --- 0.14411 0.15264 0.15747 0.16333 0.16735 Eigenvalues --- 0.17183 0.17439 0.17547 0.17965 0.18282 Eigenvalues --- 0.19129 0.19341 0.19637 0.19758 0.20302 Eigenvalues --- 0.21026 0.21274 0.24594 0.24979 0.26019 Eigenvalues --- 0.28017 0.28722 0.29713 0.30798 0.31433 Eigenvalues --- 0.31707 0.32883 0.33199 0.33471 0.33643 Eigenvalues --- 0.33891 0.34696 0.35075 0.35355 0.35575 Eigenvalues --- 0.35811 0.36014 0.36061 0.36389 0.36555 Eigenvalues --- 0.37347 0.39453 0.41122 0.41220 0.42405 Eigenvalues --- 0.42685 0.43564 0.43655 0.44687 0.46056 Eigenvalues --- 0.49110 0.50667 0.51186 0.52599 0.55945 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70231 -0.65632 0.12119 -0.08864 0.08635 D19 D7 D20 D5 A11 1 0.05704 -0.05377 0.05269 0.05184 0.05136 RFO step: Lambda0=3.261166392D-09 Lambda=-2.99545976D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174128 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000914 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 (Linear) (Quad) (Total) R1 2.86227 -0.00001 0.00000 0.00001 0.00001 2.86228 R2 2.86705 -0.00000 0.00000 -0.00002 -0.00002 2.86703 R3 2.07042 -0.00000 0.00000 0.00001 0.00001 2.07043 R4 2.75087 -0.00001 0.00000 -0.00008 -0.00008 2.75078 R5 2.74947 -0.00000 0.00000 -0.00001 -0.00001 2.74947 R6 2.06571 0.00000 0.00000 0.00001 0.00001 2.06571 R7 2.45469 0.00001 0.00000 -0.00008 -0.00008 2.45462 R8 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R9 2.68077 -0.00000 0.00000 0.00000 0.00000 2.68077 R10 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R11 2.04459 0.00000 0.00000 0.00000 0.00000 2.04460 R12 2.64728 0.00000 0.00000 -0.00000 -0.00000 2.64728 R13 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R14 2.64920 -0.00000 0.00000 0.00000 0.00000 2.64920 R15 2.69713 0.00001 0.00000 0.00001 0.00001 2.69714 R16 2.59915 -0.00000 0.00000 -0.00000 -0.00000 2.59914 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R19 2.34928 -0.00001 0.00000 -0.00003 -0.00003 2.34925 R20 2.34909 0.00006 0.00000 0.00011 0.00011 2.34920 R21 2.63401 0.00000 0.00000 0.00001 0.00001 2.63401 R22 2.64064 -0.00001 0.00000 -0.00001 -0.00001 2.64063 R23 2.63263 -0.00000 0.00000 -0.00001 -0.00001 2.63261 R24 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R25 2.63856 -0.00000 0.00000 0.00000 0.00000 2.63857 R26 2.04258 0.00000 0.00000 -0.00000 -0.00000 2.04258 R27 2.63968 0.00000 0.00000 0.00001 0.00001 2.63969 R28 2.58158 -0.00000 0.00000 -0.00000 -0.00000 2.58158 R29 2.62185 0.00000 0.00000 0.00001 0.00001 2.62186 R30 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 R32 2.69724 0.00002 0.00000 0.00007 0.00007 2.69731 R33 2.05486 0.00000 0.00000 0.00000 0.00000 2.05487 R34 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R35 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06528 R36 1.82605 0.00000 0.00000 0.00000 0.00000 1.82605 R37 2.56920 0.00000 0.00000 0.00019 0.00019 2.56938 R38 1.82377 -0.00000 0.00000 -0.00000 -0.00000 1.82377 A1 1.96507 -0.00001 0.00000 -0.00007 -0.00007 1.96500 A2 1.91110 0.00000 0.00000 -0.00003 -0.00003 1.91107 A3 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A4 1.87438 0.00000 0.00000 0.00002 0.00002 1.87440 A5 1.93093 0.00000 0.00000 0.00005 0.00005 1.93098 A6 1.88356 -0.00000 0.00000 0.00003 0.00003 1.88358 A7 2.06890 0.00001 0.00000 0.00004 0.00004 2.06893 A8 1.93832 0.00000 0.00000 -0.00003 -0.00003 1.93830 A9 1.85155 -0.00002 0.00000 -0.00040 -0.00040 1.85115 A10 1.94338 -0.00001 0.00000 -0.00006 -0.00006 1.94332 A11 1.83736 0.00001 0.00000 0.00041 0.00041 1.83777 A12 1.79801 0.00000 0.00000 0.00004 0.00004 1.79805 A13 2.15471 0.00000 0.00000 0.00003 0.00003 2.15474 A14 2.09081 -0.00000 0.00000 -0.00002 -0.00002 2.09078 A15 2.03487 -0.00000 0.00000 -0.00001 -0.00001 2.03486 A16 2.12659 0.00000 0.00000 0.00000 0.00000 2.12660 A17 2.08926 0.00000 0.00000 0.00002 0.00002 2.08928 A18 2.06732 -0.00000 0.00000 -0.00002 -0.00002 2.06730 A19 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 A20 2.10728 -0.00000 0.00000 -0.00001 -0.00001 2.10726 A21 2.08514 0.00000 0.00000 0.00001 0.00001 2.08515 A22 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A23 2.09309 0.00002 0.00000 0.00002 0.00002 2.09311 A24 2.09372 -0.00001 0.00000 -0.00001 -0.00001 2.09370 A25 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A26 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A27 2.11057 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A28 2.13308 0.00000 0.00000 0.00000 0.00000 2.13309 A29 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A30 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A31 2.07751 0.00001 0.00000 0.00002 0.00002 2.07753 A32 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A33 2.12862 -0.00001 0.00000 -0.00001 -0.00001 2.12861 A34 2.11857 -0.00001 0.00000 -0.00007 -0.00007 2.11850 A35 2.10896 0.00001 0.00000 0.00005 0.00005 2.10901 A36 2.05565 0.00000 0.00000 0.00002 0.00002 2.05567 A37 2.12405 0.00000 0.00000 -0.00001 -0.00001 2.12404 A38 2.08814 -0.00000 0.00000 -0.00002 -0.00002 2.08812 A39 2.07096 0.00000 0.00000 0.00003 0.00003 2.07099 A40 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A41 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A42 2.11273 -0.00000 0.00000 -0.00000 -0.00000 2.11273 A43 2.08427 -0.00000 0.00000 -0.00001 -0.00001 2.08426 A44 2.17291 -0.00002 0.00000 -0.00004 -0.00004 2.17287 A45 2.02600 0.00002 0.00000 0.00005 0.00005 2.02605 A46 2.09538 -0.00000 0.00000 0.00001 0.00001 2.09539 A47 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A48 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11052 A49 2.11929 -0.00000 0.00000 -0.00002 -0.00002 2.11927 A50 2.08608 -0.00000 0.00000 0.00001 0.00001 2.08609 A51 2.07782 0.00000 0.00000 0.00001 0.00001 2.07783 A52 2.06488 -0.00002 0.00000 -0.00005 -0.00005 2.06484 A53 1.84726 0.00001 0.00000 0.00002 0.00002 1.84729 A54 1.94081 -0.00000 0.00000 -0.00004 -0.00004 1.94078 A55 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A56 1.91038 -0.00000 0.00000 0.00001 0.00001 1.91038 A57 1.91035 -0.00000 0.00000 -0.00001 -0.00001 1.91034 A58 1.91278 -0.00000 0.00000 0.00001 0.00001 1.91279 A59 1.88276 -0.00000 0.00000 0.00000 0.00000 1.88276 A60 1.81580 -0.00001 0.00000 -0.00060 -0.00060 1.81520 A61 3.13781 0.00002 0.00000 0.00093 0.00093 3.13875 A62 3.14960 -0.00002 0.00000 -0.00005 -0.00005 3.14955 D1 -3.08642 -0.00000 0.00000 0.00053 0.00053 -3.08589 D2 0.91389 -0.00000 0.00000 0.00061 0.00061 0.91450 D3 -1.02758 0.00000 0.00000 0.00078 0.00078 -1.02680 D4 -1.00262 -0.00000 0.00000 0.00049 0.00049 -1.00212 D5 2.99769 -0.00000 0.00000 0.00057 0.00057 2.99826 D6 1.05622 0.00000 0.00000 0.00074 0.00074 1.05696 D7 1.05112 -0.00000 0.00000 0.00051 0.00051 1.05163 D8 -1.23176 -0.00000 0.00000 0.00059 0.00059 -1.23117 D9 3.10996 0.00000 0.00000 0.00076 0.00076 3.11071 D10 -1.17835 -0.00000 0.00000 -0.00064 -0.00064 -1.17899 D11 1.96388 -0.00000 0.00000 -0.00078 -0.00078 1.96309 D12 2.99981 -0.00000 0.00000 -0.00057 -0.00057 2.99924 D13 -0.14114 -0.00000 0.00000 -0.00071 -0.00071 -0.14186 D14 0.94821 -0.00000 0.00000 -0.00065 -0.00065 0.94756 D15 -2.19274 -0.00000 0.00000 -0.00079 -0.00079 -2.19353 D16 3.11598 -0.00001 0.00000 -0.00161 -0.00161 3.11437 D17 0.94991 0.00000 0.00000 -0.00156 -0.00156 0.94836 D18 -1.09605 -0.00001 0.00000 -0.00163 -0.00163 -1.09768 D19 0.51590 -0.00001 0.00000 -0.00014 -0.00014 0.51576 D20 -2.70891 -0.00001 0.00000 -0.00008 -0.00008 -2.70899 D21 2.79650 -0.00000 0.00000 -0.00021 -0.00021 2.79629 D22 -0.42831 -0.00000 0.00000 -0.00014 -0.00014 -0.42845 D23 -1.55038 0.00001 0.00000 0.00003 0.00003 -1.55034 D24 1.50800 0.00001 0.00000 0.00010 0.00010 1.50810 D25 0.67564 -0.00001 0.00000 -0.01196 -0.01196 0.66367 D26 2.88422 -0.00001 0.00000 -0.01185 -0.01185 2.87237 D27 -1.36269 -0.00000 0.00000 -0.01160 -0.01160 -1.37429 D28 3.05689 0.00000 0.00000 0.00007 0.00007 3.05696 D29 -0.09022 0.00000 0.00000 0.00007 0.00007 -0.09016 D30 -0.00395 -0.00000 0.00000 0.00001 0.00001 -0.00394 D31 3.13212 -0.00000 0.00000 0.00001 0.00001 3.13213 D32 -3.06075 -0.00000 0.00000 -0.00007 -0.00007 -3.06082 D33 0.08449 -0.00000 0.00000 -0.00006 -0.00006 0.08443 D34 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D35 -3.13473 0.00000 0.00000 0.00001 0.00001 -3.13473 D36 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D37 3.13829 -0.00000 0.00000 -0.00002 -0.00002 3.13827 D38 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D39 0.00215 -0.00000 0.00000 -0.00002 -0.00002 0.00213 D40 0.00091 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D41 3.13587 -0.00000 0.00000 -0.00003 -0.00003 3.13585 D42 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13545 D43 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D44 -0.00164 0.00000 0.00000 0.00001 0.00001 -0.00163 D45 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D46 -3.13659 0.00000 0.00000 0.00002 0.00002 -3.13657 D47 -0.00115 -0.00000 0.00000 0.00002 0.00002 -0.00113 D48 0.00341 -0.00001 0.00000 0.00002 0.00002 0.00343 D49 -3.13940 0.00001 0.00000 0.00013 0.00013 -3.13927 D50 3.13838 -0.00001 0.00000 -0.00000 -0.00000 3.13838 D51 -0.00443 0.00001 0.00000 0.00011 0.00011 -0.00432 D52 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D53 3.13742 -0.00000 0.00000 -0.00001 -0.00001 3.13741 D54 -3.13586 0.00000 0.00000 0.00001 0.00001 -3.13586 D55 0.00207 -0.00000 0.00000 -0.00001 -0.00001 0.00206 D56 3.13716 0.00000 0.00000 -0.00012 -0.00012 3.13703 D57 -0.01355 0.00000 0.00000 -0.00012 -0.00012 -0.01368 D58 -0.00505 0.00000 0.00000 0.00002 0.00002 -0.00504 D59 3.12742 0.00000 0.00000 0.00001 0.00001 3.12744 D60 -3.13255 -0.00000 0.00000 0.00016 0.00016 -3.13239 D61 0.00811 -0.00000 0.00000 0.00021 0.00021 0.00832 D62 0.00965 -0.00000 0.00000 0.00003 0.00003 0.00968 D63 -3.13286 -0.00000 0.00000 0.00007 0.00007 -3.13280 D64 -0.00219 -0.00000 0.00000 -0.00002 -0.00002 -0.00221 D65 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D66 -3.13475 0.00000 0.00000 -0.00002 -0.00002 -3.13478 D67 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D68 0.00503 -0.00000 0.00000 -0.00001 -0.00001 0.00502 D69 -3.14146 -0.00000 0.00000 -0.00002 -0.00002 -3.14148 D70 -3.13629 -0.00000 0.00000 -0.00004 -0.00004 -3.13632 D71 0.00041 -0.00000 0.00000 -0.00005 -0.00005 0.00036 D72 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00049 D73 3.13401 0.00000 0.00000 -0.00001 -0.00001 3.13401 D74 -3.13764 0.00000 0.00000 0.00006 0.00006 -3.13758 D75 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D76 0.00121 -0.00000 0.00000 0.00022 0.00022 0.00142 D77 3.13805 -0.00000 0.00000 0.00021 0.00021 3.13826 D78 -0.00698 -0.00000 0.00000 -0.00006 -0.00006 -0.00704 D79 3.13553 -0.00000 0.00000 -0.00010 -0.00010 3.13543 D80 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D81 0.00111 0.00000 0.00000 -0.00004 -0.00004 0.00107 D82 -3.14081 -0.00000 0.00000 -0.00044 -0.00044 -3.14125 D83 -1.06773 -0.00000 0.00000 -0.00044 -0.00044 -1.06816 D84 1.06922 -0.00000 0.00000 -0.00045 -0.00045 1.06877 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.016988 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-1.481424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015140 0.055328 0.064836 2 6 0 0.050747 0.011879 1.578446 3 6 0 1.344852 -0.015413 2.242859 4 6 0 2.514007 0.576112 1.701531 5 6 0 3.698746 0.616561 2.401934 6 6 0 3.767749 0.059932 3.685628 7 6 0 2.634503 -0.537413 4.255051 8 6 0 1.457692 -0.569626 3.543838 9 1 0 0.586113 -1.036481 3.988266 10 1 0 2.698458 -0.970802 5.242879 11 7 0 4.996227 0.094005 4.411417 12 8 0 5.991337 0.624961 3.888624 13 8 0 5.038837 -0.407226 5.548233 14 1 0 4.580131 1.069341 1.970700 15 1 0 2.487028 1.006294 0.709140 16 1 0 -0.611295 -0.767521 1.964663 17 6 0 -1.396274 0.158046 -0.482114 18 6 0 -2.304051 -0.891400 -0.350008 19 6 0 -3.603220 -0.802170 -0.844958 20 6 0 -4.017481 0.365204 -1.489315 21 6 0 -3.119194 1.425200 -1.633246 22 6 0 -1.827991 1.313987 -1.137887 23 1 0 -1.142135 2.144941 -1.263748 24 1 0 -3.445294 2.325230 -2.140564 25 8 0 -5.264942 0.559961 -2.011019 26 6 0 -6.219708 -0.494590 -1.894048 27 1 0 -7.126251 -0.128390 -2.369958 28 1 0 -5.877470 -1.396374 -2.408042 29 1 0 -6.426720 -0.726169 -0.846217 30 1 0 -4.274898 -1.640253 -0.723389 31 1 0 -1.996936 -1.807023 0.141718 32 1 0 0.568152 0.932503 -0.288904 33 8 0 0.680409 -1.131886 -0.451753 34 1 0 0.629174 -1.104537 -1.416310 35 1 0 -0.519098 1.106809 1.982940 36 8 0 -1.118409 2.248048 2.415461 37 1 0 -1.844780 2.380381 1.793941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514651 0.000000 3 C 2.552826 1.454956 0.000000 4 C 3.032214 2.530050 1.417696 0.000000 5 C 4.398404 3.788359 2.442440 1.376883 0.000000 6 C 5.214616 4.273011 2.820938 2.403113 1.400882 7 C 4.976977 3.760549 2.446345 2.788355 2.428645 8 C 3.817718 2.486042 1.418602 2.413008 2.780882 9 H 4.112342 2.681960 2.159794 3.397998 3.864904 10 H 5.921593 4.626457 3.427118 3.868864 3.404595 11 N 6.611013 5.700022 4.248195 3.706390 2.448377 12 O 7.117637 6.403389 4.970759 4.108234 2.732452 13 O 7.451116 6.388733 4.972379 4.705193 3.569760 14 H 5.049720 4.667697 3.423126 2.141166 1.080653 15 H 2.725747 2.771284 2.168120 1.081954 2.117947 16 H 2.163063 1.093128 2.114136 3.412052 4.547894 17 C 1.517167 2.522130 3.869023 4.498153 5.872580 18 C 2.539101 3.174889 4.561228 5.438390 6.773529 19 C 3.828258 4.459489 5.885322 6.767920 8.116269 20 C 4.332833 5.107492 6.544356 7.272298 8.645528 21 C 3.818911 4.728738 6.085003 6.601109 7.963722 22 C 2.535330 3.550155 4.823243 5.240200 6.600117 23 H 2.733296 3.748464 4.811291 4.962004 6.261573 24 H 4.689440 5.604010 6.902065 7.303039 8.636616 25 O 5.695884 6.437484 7.881364 8.619474 9.991249 26 C 6.558427 7.185634 8.635171 9.505386 10.865810 27 H 7.547280 8.192611 9.646264 10.488466 11.853541 28 H 6.553275 7.281416 8.700567 9.549669 10.903746 29 H 6.552734 6.955666 8.393145 9.387415 10.718137 30 H 4.679821 5.170995 6.558988 7.541999 8.856627 31 H 2.742756 3.092830 4.334998 5.334881 6.589622 32 H 1.095623 2.145285 2.812762 2.806278 4.140174 33 O 1.455653 2.413789 2.991476 3.303933 4.506768 34 H 1.978919 3.248003 3.884315 4.012245 5.192633 35 H 2.251698 1.298927 2.191175 3.092015 4.266861 36 O 3.408576 2.658566 3.349732 4.061959 5.085953 37 H 3.443105 3.041260 4.014363 4.718363 5.849051 6 7 8 9 10 6 C 0.000000 7 C 1.401895 0.000000 8 C 2.398502 1.375408 0.000000 9 H 3.378833 2.125122 1.084029 0.000000 10 H 2.151935 1.080611 2.141772 2.457716 0.000000 11 N 1.427267 2.449670 3.703287 4.572326 2.665500 12 O 2.303218 3.571235 4.701048 5.655684 3.901733 13 O 2.302868 2.733147 4.107138 4.759854 2.426569 14 H 2.149384 3.403732 3.861424 4.945426 4.290692 15 H 3.375697 3.870177 3.402729 4.305702 4.950596 16 H 4.777282 3.979200 2.610299 2.366663 4.662884 17 C 6.636779 6.258719 4.988277 5.033989 7.128581 18 C 7.352424 6.761745 5.423678 5.214855 7.504118 19 C 8.694861 8.061599 6.702868 6.400427 8.763638 20 C 9.353236 8.835233 7.495601 7.291206 9.602665 21 C 8.808198 8.463387 7.192316 7.168722 9.320247 22 C 7.493414 7.240533 6.021814 6.134333 8.150041 23 H 7.276713 7.205218 6.102528 6.379023 8.172772 24 H 9.544846 9.276991 8.045613 8.069443 10.155036 25 O 10.690712 10.142440 8.793531 8.530820 10.880166 26 C 11.453801 10.780088 9.408437 9.011907 11.432243 27 H 12.465344 11.803828 10.433203 10.036543 12.457522 28 H 11.501473 10.843814 9.482246 9.100560 11.500619 29 H 11.184041 10.400208 9.025576 8.523400 10.972958 30 H 9.328142 8.587255 7.226206 6.796592 9.201751 31 H 7.019716 6.323104 5.004001 4.697000 6.983397 32 H 5.176456 5.203651 4.211600 4.708652 6.225865 33 O 5.298115 5.130876 4.109142 4.442045 6.043782 34 H 6.102165 6.042128 5.057236 5.405176 6.974570 35 H 4.729921 4.220326 3.025646 3.136322 5.029547 36 O 5.502337 5.022672 3.981057 4.020851 5.737923 37 H 6.361088 5.885114 4.761407 4.732785 6.615634 11 12 13 14 15 11 N 0.000000 12 O 1.243169 0.000000 13 O 1.243141 2.174159 0.000000 14 H 2.661112 2.422274 3.897359 0.000000 15 H 4.564560 4.747074 5.650362 2.444706 0.000000 16 H 6.178442 7.016793 6.700432 5.506814 3.784490 17 C 8.050766 8.596404 8.837154 6.524122 4.149536 18 C 8.771332 9.438157 9.430890 7.524768 5.260938 19 C 10.118454 10.793472 10.757046 8.854248 6.540404 20 C 10.776786 11.365128 11.495244 9.294430 6.895856 21 C 10.206375 10.683314 11.022019 8.508505 6.090319 22 C 8.879926 9.321076 9.737562 7.126512 4.703782 23 H 8.607749 8.929933 9.545736 6.660548 4.284814 24 H 10.916323 11.326607 11.771339 9.104240 6.712142 25 O 12.114306 12.708809 12.815834 10.631980 8.227485 26 C 12.880316 13.557371 13.496297 11.576643 9.210673 27 H 13.892120 14.553642 14.517743 12.542537 10.157927 28 H 12.921438 13.586846 13.544242 11.602351 9.244158 29 H 12.601553 13.358608 13.132011 11.502593 9.212788 30 H 10.739072 11.480307 11.295985 9.644249 7.401351 31 H 8.411217 9.152396 8.982870 7.407864 5.323782 32 H 6.511831 6.852536 7.473558 4.606572 2.164167 33 O 6.616610 7.080349 7.451233 5.091317 3.030406 34 H 7.380384 7.738623 8.272620 5.639826 3.524879 35 H 6.110817 6.800704 6.774531 5.099381 3.266414 36 O 6.783253 7.439967 7.401110 5.836139 4.177638 37 H 7.673205 8.299032 8.321638 6.559691 4.672201 16 17 18 19 20 16 H 0.000000 17 C 2.731224 0.000000 18 C 2.870274 1.393860 0.000000 19 C 4.104484 2.433985 1.393119 0.000000 20 C 4.981479 2.815687 2.410999 1.396270 0.000000 21 C 4.903319 2.428835 2.770883 2.411816 1.396863 22 C 3.929229 1.397361 2.389794 2.777655 2.411961 23 H 4.380281 2.150184 3.377030 3.862355 3.389094 24 H 5.869374 3.412569 3.854249 3.388830 2.143181 25 O 6.262962 4.179196 3.692192 2.444671 1.366113 26 C 6.813108 5.068037 4.227752 2.835701 2.398512 27 H 7.851247 6.039754 5.283559 3.897608 3.268580 28 H 6.873762 5.119232 4.154495 2.822857 2.721539 29 H 6.459251 5.120526 4.155710 2.824523 2.721967 30 H 4.627016 3.402729 2.141129 1.080885 2.162120 31 H 2.514695 2.147429 1.083734 2.136213 3.385475 32 H 3.059369 2.120398 3.402926 4.551773 4.773976 33 O 2.764114 2.444884 2.995861 4.314255 5.038649 34 H 3.617087 2.563060 3.128295 4.281475 4.874102 35 H 1.876686 2.783178 3.552681 4.599241 4.984497 36 O 3.090961 3.583470 4.348528 5.109643 5.215073 37 H 3.385251 3.212531 3.938527 4.492720 4.422819 21 22 23 24 25 21 C 0.000000 22 C 1.387428 0.000000 23 H 2.136192 1.084769 0.000000 24 H 1.083405 2.154912 2.471002 0.000000 25 O 2.344266 3.625403 4.479744 2.538518 0.000000 26 C 3.656063 4.809356 5.757269 3.963525 1.427354 27 H 4.360377 5.627611 6.496258 4.429708 2.016714 28 H 4.021153 5.035636 6.022766 4.453915 2.088077 29 H 4.023373 5.039407 6.028635 4.458169 2.088210 30 H 3.400072 3.858328 4.943064 4.292049 2.734798 31 H 3.854507 3.377370 4.280658 4.937820 4.573483 32 H 3.955569 2.570565 2.312015 4.634230 6.093394 33 O 4.729862 3.570034 3.836483 5.641379 6.375018 34 H 4.527349 3.458964 3.704041 5.374861 6.153441 35 H 4.465274 3.390528 3.465094 5.201006 6.226860 36 O 4.590452 3.741959 3.680730 5.116416 6.295799 37 H 3.779168 3.119790 3.146204 4.247943 5.430391 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092946 1.780081 0.000000 29 H 1.092901 1.780020 1.786099 0.000000 30 H 2.542689 3.623138 2.337898 2.341148 0.000000 31 H 4.868123 5.952831 4.661379 4.665538 2.442403 32 H 7.119559 8.041151 7.173595 7.210411 5.501180 33 O 7.077992 8.101262 6.848561 7.129620 4.988716 34 H 6.892564 7.874574 6.588256 7.088992 4.981672 35 H 7.077603 8.007990 7.366057 6.801760 5.382992 36 O 7.219223 8.040015 7.693936 6.903816 5.910557 37 H 6.403648 7.178155 6.941407 6.133128 5.329908 31 32 33 34 35 31 H 0.000000 32 H 3.777580 0.000000 33 O 2.824215 2.073843 0.000000 34 H 3.133271 2.329012 0.966304 0.000000 35 H 3.750269 2.524633 3.518281 4.214674 0.000000 36 O 4.731312 3.448005 4.783369 5.382968 1.359660 37 H 4.504147 3.500976 4.873986 5.345167 1.848009 36 37 36 O 0.000000 37 H 0.965098 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672827 0.856066 -0.315138 2 6 0 0.177945 -0.372085 -0.066136 3 6 0 1.625750 -0.236164 -0.113901 4 6 0 2.309965 0.959714 0.220144 5 6 0 3.684836 1.023708 0.258123 6 6 0 4.443171 -0.115454 -0.041388 7 6 0 3.804407 -1.316606 -0.379803 8 6 0 2.430271 -1.365694 -0.412795 9 1 0 1.942573 -2.296490 -0.679047 10 1 0 4.397123 -2.188613 -0.616468 11 7 0 5.868609 -0.050500 -0.009762 12 8 0 6.417111 1.024317 0.289211 13 8 0 6.524700 -1.070998 -0.280920 14 1 0 4.188039 1.945713 0.512100 15 1 0 1.745872 1.854299 0.448485 16 1 0 -0.162719 -1.215382 -0.672540 17 6 0 -2.156139 0.579166 -0.157316 18 6 0 -2.838865 -0.247904 -1.047646 19 6 0 -4.199562 -0.510941 -0.905895 20 6 0 -4.906359 0.061647 0.153422 21 6 0 -4.238103 0.895756 1.052822 22 6 0 -2.883701 1.149246 0.890673 23 1 0 -2.382307 1.804067 1.595327 24 1 0 -4.794380 1.342267 1.868268 25 8 0 -6.238959 -0.128166 0.386684 26 6 0 -6.969332 -0.968905 -0.506093 27 1 0 -7.992021 -0.976689 -0.136687 28 1 0 -6.953117 -0.572513 -1.524494 29 1 0 -6.573405 -1.987564 -0.502927 30 1 0 -4.691311 -1.156368 -1.619981 31 1 0 -2.306867 -0.695265 -1.879106 32 1 0 -0.406962 1.637309 0.405531 33 8 0 -0.384280 1.360752 -1.649663 34 1 0 -0.950423 2.128209 -1.805343 35 1 0 -0.090440 -0.755599 1.145515 36 8 0 -0.368765 -1.167098 2.411168 37 1 0 -1.317106 -1.013618 2.503401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643174 0.0967069 0.0961408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6659182369 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000623 0.000017 0.000012 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25230000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1645 1010. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2050 247. Error on total polarization charges = 0.02435 SCF Done: E(RB3LYP) = -1012.42311853 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0040 D1PCM: 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001440 0.000000442 0.000001068 2 6 0.000003427 -0.000006198 -0.000002722 3 6 0.000001257 0.000000008 -0.000000009 4 6 -0.000000356 -0.000001385 0.000000126 5 6 -0.000001593 0.000000056 -0.000001802 6 6 0.000003119 -0.000000925 -0.000001635 7 6 0.000000579 0.000002554 0.000000747 8 6 0.000000030 0.000001606 -0.000000356 9 1 0.000000053 0.000001864 0.000000713 10 1 0.000000549 0.000001944 0.000000639 11 7 -0.000001954 0.000008893 -0.000008023 12 8 0.000001777 -0.000003091 0.000004132 13 8 0.000001569 -0.000001797 0.000003776 14 1 -0.000000636 -0.000000885 -0.000001517 15 1 0.000000608 -0.000001037 -0.000001175 16 1 -0.000001859 0.000002174 0.000000983 17 6 -0.000001319 -0.000000034 0.000002445 18 6 -0.000000532 -0.000000470 0.000001200 19 6 -0.000000713 -0.000000462 0.000001011 20 6 -0.000002269 -0.000001751 -0.000001198 21 6 -0.000000500 -0.000000381 -0.000000787 22 6 -0.000000156 -0.000000886 -0.000002303 23 1 0.000000496 -0.000001050 -0.000001473 24 1 0.000000396 -0.000001218 -0.000000995 25 8 0.000001393 -0.000000452 0.000001640 26 6 0.000000401 -0.000000100 0.000001293 27 1 -0.000000139 -0.000000462 0.000000724 28 1 -0.000000562 -0.000000741 0.000001972 29 1 -0.000000545 0.000000934 0.000001261 30 1 -0.000000475 0.000000122 0.000001619 31 1 -0.000000824 0.000000023 0.000001770 32 1 -0.000000758 -0.000000752 -0.000000579 33 8 -0.000002278 -0.000002055 -0.000000729 34 1 0.000000733 -0.000000976 0.000000338 35 1 -0.000003180 0.000002957 -0.000000162 36 8 -0.000000793 0.000007602 -0.000000325 37 1 0.000003613 -0.000004071 -0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008893 RMS 0.000002109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009370 RMS 0.000001672 Search for a saddle point. Step number 43 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 22 24 26 27 28 30 32 33 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07620 0.00055 0.00150 0.00300 0.00359 Eigenvalues --- 0.00423 0.00504 0.00818 0.01197 0.01288 Eigenvalues --- 0.01419 0.01607 0.01703 0.01765 0.01787 Eigenvalues --- 0.01886 0.01999 0.02019 0.02089 0.02154 Eigenvalues --- 0.02196 0.02358 0.02491 0.02542 0.02620 Eigenvalues --- 0.02686 0.02731 0.02758 0.02904 0.04592 Eigenvalues --- 0.04711 0.05357 0.06059 0.06179 0.07237 Eigenvalues --- 0.07460 0.08417 0.08495 0.09471 0.10469 Eigenvalues --- 0.10713 0.10749 0.11036 0.11114 0.11518 Eigenvalues --- 0.11811 0.11901 0.12517 0.12600 0.13949 Eigenvalues --- 0.14406 0.15265 0.15747 0.16320 0.16735 Eigenvalues --- 0.17183 0.17440 0.17552 0.17967 0.18282 Eigenvalues --- 0.19128 0.19341 0.19638 0.19759 0.20303 Eigenvalues --- 0.21026 0.21275 0.24594 0.24981 0.26083 Eigenvalues --- 0.28023 0.28718 0.29724 0.30801 0.31442 Eigenvalues --- 0.31711 0.32883 0.33205 0.33471 0.33645 Eigenvalues --- 0.33892 0.34696 0.35075 0.35359 0.35576 Eigenvalues --- 0.35812 0.36014 0.36064 0.36390 0.36557 Eigenvalues --- 0.37349 0.39455 0.41122 0.41225 0.42424 Eigenvalues --- 0.42681 0.43566 0.43657 0.44690 0.46054 Eigenvalues --- 0.49112 0.50667 0.51186 0.52597 0.56005 Eigenvectors required to have negative eigenvalues: R37 R7 R28 R20 R5 1 0.70274 -0.65600 0.12122 -0.08755 0.08633 D19 D7 A11 D5 D20 1 0.05616 -0.05294 0.05241 0.05237 0.05217 RFO step: Lambda0=1.920103174D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026679 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00000 0.00000 -0.00000 -0.00000 2.86227 R2 2.86703 0.00000 0.00000 0.00000 0.00000 2.86703 R3 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R4 2.75078 0.00000 0.00000 0.00001 0.00001 2.75080 R5 2.74947 0.00000 0.00000 0.00000 0.00000 2.74947 R6 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R7 2.45462 0.00000 0.00000 -0.00003 -0.00003 2.45459 R8 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67905 R9 2.68077 -0.00000 0.00000 -0.00000 -0.00000 2.68077 R10 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R11 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 R12 2.64728 0.00000 0.00000 0.00000 0.00000 2.64729 R13 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R14 2.64920 -0.00000 0.00000 0.00000 0.00000 2.64920 R15 2.69714 0.00000 0.00000 -0.00000 -0.00000 2.69714 R16 2.59914 0.00000 0.00000 -0.00000 -0.00000 2.59914 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R19 2.34925 -0.00000 0.00000 -0.00001 -0.00001 2.34924 R20 2.34920 0.00001 0.00000 0.00002 0.00002 2.34922 R21 2.63401 0.00000 0.00000 0.00000 0.00000 2.63402 R22 2.64063 0.00000 0.00000 -0.00000 -0.00000 2.64063 R23 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R24 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R25 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R26 2.04258 -0.00000 0.00000 -0.00000 -0.00000 2.04258 R27 2.63969 0.00000 0.00000 -0.00000 -0.00000 2.63969 R28 2.58158 -0.00000 0.00000 -0.00000 -0.00000 2.58158 R29 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R30 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R31 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R32 2.69731 -0.00000 0.00000 0.00000 0.00000 2.69731 R33 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R34 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R35 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R36 1.82605 0.00000 0.00000 0.00000 0.00000 1.82605 R37 2.56938 0.00000 0.00000 0.00008 0.00008 2.56946 R38 1.82377 -0.00000 0.00000 -0.00000 -0.00000 1.82377 A1 1.96500 -0.00000 0.00000 0.00001 0.00001 1.96501 A2 1.91107 0.00000 0.00000 -0.00001 -0.00001 1.91106 A3 1.89705 0.00000 0.00000 0.00002 0.00002 1.89708 A4 1.87440 0.00000 0.00000 -0.00000 -0.00000 1.87440 A5 1.93098 -0.00000 0.00000 -0.00002 -0.00002 1.93096 A6 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A7 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A8 1.93830 0.00000 0.00000 0.00003 0.00003 1.93833 A9 1.85115 -0.00000 0.00000 -0.00008 -0.00008 1.85108 A10 1.94332 -0.00000 0.00000 0.00001 0.00001 1.94333 A11 1.83777 0.00000 0.00000 0.00001 0.00001 1.83778 A12 1.79805 -0.00000 0.00000 -0.00001 -0.00001 1.79804 A13 2.15474 0.00000 0.00000 0.00000 0.00000 2.15475 A14 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A15 2.03486 -0.00000 0.00000 -0.00000 -0.00000 2.03486 A16 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A17 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A18 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A19 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A20 2.10726 -0.00000 0.00000 -0.00001 -0.00001 2.10725 A21 2.08515 0.00000 0.00000 0.00001 0.00001 2.08516 A22 2.09635 -0.00000 0.00000 -0.00001 -0.00001 2.09634 A23 2.09311 0.00001 0.00000 0.00003 0.00003 2.09314 A24 2.09370 -0.00001 0.00000 -0.00002 -0.00002 2.09368 A25 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A26 2.08789 -0.00000 0.00000 -0.00001 -0.00001 2.08788 A27 2.11057 -0.00000 0.00000 0.00000 0.00000 2.11057 A28 2.13309 0.00000 0.00000 0.00000 0.00000 2.13309 A29 2.07177 -0.00000 0.00000 0.00000 0.00000 2.07177 A30 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A31 2.07753 0.00001 0.00000 0.00003 0.00003 2.07756 A32 2.07705 -0.00000 0.00000 -0.00002 -0.00002 2.07703 A33 2.12861 -0.00000 0.00000 -0.00002 -0.00002 2.12859 A34 2.11850 -0.00000 0.00000 -0.00000 -0.00000 2.11850 A35 2.10901 0.00000 0.00000 0.00001 0.00001 2.10902 A36 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 A37 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A38 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 A39 2.07099 -0.00000 0.00000 -0.00001 -0.00001 2.07098 A40 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A41 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A42 2.11273 0.00000 0.00000 0.00000 0.00000 2.11273 A43 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A44 2.17287 -0.00000 0.00000 -0.00000 -0.00000 2.17286 A45 2.02605 0.00000 0.00000 0.00000 0.00000 2.02605 A46 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A47 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A48 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A49 2.11927 -0.00000 0.00000 0.00000 0.00000 2.11927 A50 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A51 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A52 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06483 A53 1.84729 0.00000 0.00000 0.00000 0.00000 1.84729 A54 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94077 A55 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94101 A56 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A57 1.91034 0.00000 0.00000 0.00000 0.00000 1.91034 A58 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A59 1.88276 -0.00000 0.00000 -0.00001 -0.00001 1.88275 A60 1.81520 -0.00001 0.00000 -0.00008 -0.00008 1.81512 A61 3.13875 0.00001 0.00000 0.00004 0.00004 3.13879 A62 3.14955 -0.00000 0.00000 -0.00009 -0.00009 3.14947 D1 -3.08589 -0.00000 0.00000 -0.00009 -0.00009 -3.08598 D2 0.91450 -0.00000 0.00000 -0.00016 -0.00016 0.91434 D3 -1.02680 0.00000 0.00000 -0.00012 -0.00012 -1.02693 D4 -1.00212 -0.00000 0.00000 -0.00009 -0.00009 -1.00221 D5 2.99826 -0.00000 0.00000 -0.00016 -0.00016 2.99811 D6 1.05696 0.00000 0.00000 -0.00012 -0.00012 1.05684 D7 1.05163 0.00000 0.00000 -0.00008 -0.00008 1.05155 D8 -1.23117 -0.00000 0.00000 -0.00015 -0.00015 -1.23132 D9 3.11071 0.00000 0.00000 -0.00012 -0.00012 3.11060 D10 -1.17899 -0.00000 0.00000 0.00039 0.00039 -1.17861 D11 1.96309 0.00000 0.00000 0.00046 0.00046 1.96356 D12 2.99924 0.00000 0.00000 0.00039 0.00039 2.99963 D13 -0.14186 0.00000 0.00000 0.00046 0.00046 -0.14139 D14 0.94756 0.00000 0.00000 0.00041 0.00041 0.94797 D15 -2.19353 0.00000 0.00000 0.00048 0.00048 -2.19305 D16 3.11437 0.00000 0.00000 0.00023 0.00023 3.11460 D17 0.94836 0.00000 0.00000 0.00022 0.00022 0.94857 D18 -1.09768 0.00000 0.00000 0.00023 0.00023 -1.09745 D19 0.51576 -0.00000 0.00000 -0.00007 -0.00007 0.51569 D20 -2.70899 -0.00000 0.00000 -0.00008 -0.00008 -2.70907 D21 2.79629 0.00000 0.00000 0.00001 0.00001 2.79630 D22 -0.42845 0.00000 0.00000 -0.00001 -0.00001 -0.42846 D23 -1.55034 0.00000 0.00000 0.00001 0.00001 -1.55033 D24 1.50810 0.00000 0.00000 -0.00000 -0.00000 1.50809 D25 0.66367 -0.00000 0.00000 0.00049 0.00049 0.66416 D26 2.87237 0.00000 0.00000 0.00046 0.00046 2.87283 D27 -1.37429 0.00000 0.00000 0.00049 0.00049 -1.37379 D28 3.05696 -0.00000 0.00000 -0.00003 -0.00003 3.05693 D29 -0.09016 -0.00000 0.00000 -0.00003 -0.00003 -0.09018 D30 -0.00394 -0.00000 0.00000 -0.00002 -0.00002 -0.00396 D31 3.13213 -0.00000 0.00000 -0.00001 -0.00001 3.13212 D32 -3.06082 0.00000 0.00000 0.00003 0.00003 -3.06079 D33 0.08443 0.00000 0.00000 0.00002 0.00002 0.08445 D34 0.00320 0.00000 0.00000 0.00002 0.00002 0.00322 D35 -3.13473 -0.00000 0.00000 0.00000 0.00000 -3.13472 D36 0.00198 0.00000 0.00000 0.00001 0.00001 0.00199 D37 3.13827 0.00000 0.00000 0.00001 0.00001 3.13828 D38 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D39 0.00213 0.00000 0.00000 0.00000 0.00000 0.00214 D40 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D41 3.13585 0.00000 0.00000 0.00002 0.00002 3.13587 D42 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D43 -0.00051 0.00000 0.00000 0.00002 0.00002 -0.00049 D44 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D45 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D46 -3.13657 -0.00000 0.00000 -0.00002 -0.00002 -3.13659 D47 -0.00113 -0.00000 0.00000 -0.00002 -0.00002 -0.00115 D48 0.00343 -0.00000 0.00000 -0.00002 -0.00002 0.00341 D49 -3.13927 0.00000 0.00000 0.00002 0.00002 -3.13925 D50 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D51 -0.00432 0.00000 0.00000 0.00004 0.00004 -0.00428 D52 -0.00051 -0.00000 0.00000 -0.00001 -0.00001 -0.00052 D53 3.13741 0.00000 0.00000 0.00001 0.00001 3.13741 D54 -3.13586 -0.00000 0.00000 -0.00001 -0.00001 -3.13587 D55 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D56 3.13703 0.00000 0.00000 0.00008 0.00008 3.13711 D57 -0.01368 0.00000 0.00000 0.00008 0.00008 -0.01359 D58 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D59 3.12744 0.00000 0.00000 0.00001 0.00001 3.12745 D60 -3.13239 -0.00000 0.00000 -0.00008 -0.00008 -3.13246 D61 0.00832 -0.00000 0.00000 -0.00007 -0.00007 0.00825 D62 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D63 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D64 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D65 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13914 D66 -3.13478 0.00000 0.00000 -0.00000 -0.00000 -3.13478 D67 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D68 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D69 -3.14148 -0.00000 0.00000 0.00001 0.00001 -3.14147 D70 -3.13632 -0.00000 0.00000 -0.00001 -0.00001 -3.13633 D71 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D72 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00049 D73 3.13401 0.00000 0.00000 0.00001 0.00001 3.13402 D74 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D75 -0.00308 0.00000 0.00000 -0.00000 -0.00000 -0.00308 D76 0.00142 0.00000 0.00000 -0.00011 -0.00011 0.00132 D77 3.13826 0.00000 0.00000 -0.00009 -0.00009 3.13816 D78 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00705 D79 3.13543 -0.00000 0.00000 -0.00001 -0.00001 3.13542 D80 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D81 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D82 -3.14125 0.00000 0.00000 0.00012 0.00012 -3.14112 D83 -1.06816 0.00000 0.00000 0.00012 0.00012 -1.06804 D84 1.06877 0.00000 0.00000 0.00012 0.00012 1.06890 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.590042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5172 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4557 -DE/DX = 0.0 ! ! R5 R(2,3) 1.455 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,35) 1.2989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4186 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R11 R(4,15) 1.082 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0807 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4019 -DE/DX = 0.0 ! ! R15 R(6,11) 1.4273 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3754 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R18 R(8,9) 1.084 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2432 -DE/DX = 0.0 ! ! R20 R(11,13) 1.2431 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3939 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3974 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R24 R(18,31) 1.0837 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3963 -DE/DX = 0.0 ! ! R26 R(19,30) 1.0809 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3969 -DE/DX = 0.0 ! ! R28 R(20,25) 1.3661 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0834 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0848 -DE/DX = 0.0 ! ! R32 R(25,26) 1.4274 -DE/DX = 0.0 ! ! R33 R(26,27) 1.0874 -DE/DX = 0.0 ! ! R34 R(26,28) 1.0929 -DE/DX = 0.0 ! ! R35 R(26,29) 1.0929 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9663 -DE/DX = 0.0 ! ! R37 R(35,36) 1.3597 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9651 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.5861 -DE/DX = 0.0 ! ! A2 A(2,1,32) 109.4962 -DE/DX = 0.0 ! ! A3 A(2,1,33) 108.6932 -DE/DX = 0.0 ! ! A4 A(17,1,32) 107.3953 -DE/DX = 0.0 ! ! A5 A(17,1,33) 110.6371 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.9214 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.0563 -DE/DX = 0.0 ! ! A9 A(1,2,35) 106.0633 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.344 -DE/DX = 0.0 ! ! A11 A(3,2,35) 105.2963 -DE/DX = 0.0 ! ! A12 A(16,2,35) 103.0206 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4576 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.7931 -DE/DX = 0.0 ! ! A15 A(4,3,8) 116.5889 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.8451 -DE/DX = 0.0 ! ! A17 A(3,4,15) 119.7067 -DE/DX = 0.0 ! ! A18 A(5,4,15) 118.4475 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7914 -DE/DX = 0.0 ! ! A20 A(4,5,14) 120.7374 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.4705 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.112 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.9265 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9604 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.4453 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.6271 -DE/DX = 0.0 ! ! A27 A(8,7,10) 120.9266 -DE/DX = 0.0 ! ! A28 A(3,8,7) 122.2169 -DE/DX = 0.0 ! ! A29 A(3,8,9) 118.7038 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.0789 -DE/DX = 0.0 ! ! A31 A(6,11,12) 119.0336 -DE/DX = 0.0 ! ! A32 A(6,11,13) 119.0059 -DE/DX = 0.0 ! ! A33 A(12,11,13) 121.9604 -DE/DX = 0.0 ! ! A34 A(1,17,18) 121.3812 -DE/DX = 0.0 ! ! A35 A(1,17,22) 120.8376 -DE/DX = 0.0 ! ! A36 A(18,17,22) 117.7812 -DE/DX = 0.0 ! ! A37 A(17,18,19) 121.6986 -DE/DX = 0.0 ! ! A38 A(17,18,31) 119.6405 -DE/DX = 0.0 ! ! A39 A(19,18,31) 118.6588 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.6164 -DE/DX = 0.0 ! ! A41 A(18,19,30) 119.3331 -DE/DX = 0.0 ! ! A42 A(20,19,30) 121.0505 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.4193 -DE/DX = 0.0 ! ! A44 A(19,20,25) 124.4961 -DE/DX = 0.0 ! ! A45 A(21,20,25) 116.084 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.0569 -DE/DX = 0.0 ! ! A47 A(20,21,24) 119.0182 -DE/DX = 0.0 ! ! A48 A(22,21,24) 120.9237 -DE/DX = 0.0 ! ! A49 A(17,22,21) 121.4253 -DE/DX = 0.0 ! ! A50 A(17,22,23) 119.524 -DE/DX = 0.0 ! ! A51 A(21,22,23) 119.0506 -DE/DX = 0.0 ! ! A52 A(20,25,26) 118.3064 -DE/DX = 0.0 ! ! A53 A(25,26,27) 105.8418 -DE/DX = 0.0 ! ! A54 A(25,26,28) 111.1983 -DE/DX = 0.0 ! ! A55 A(25,26,29) 111.2121 -DE/DX = 0.0 ! ! A56 A(27,26,28) 109.4569 -DE/DX = 0.0 ! ! A57 A(27,26,29) 109.4546 -DE/DX = 0.0 ! ! A58 A(28,26,29) 109.595 -DE/DX = 0.0 ! ! A59 A(1,33,34) 107.8742 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.0033 -DE/DX = 0.0 ! ! A61 L(2,35,36,13,-1) 179.837 -DE/DX = 0.0 ! ! A62 L(2,35,36,13,-2) 180.456 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -176.8083 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 52.3968 -DE/DX = 0.0 ! ! D3 D(17,1,2,35) -58.8316 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) -57.4174 -DE/DX = 0.0 ! ! D5 D(32,1,2,16) 171.7877 -DE/DX = 0.0 ! ! D6 D(32,1,2,35) 60.5594 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 60.2539 -DE/DX = 0.0 ! ! D8 D(33,1,2,16) -70.541 -DE/DX = 0.0 ! ! D9 D(33,1,2,35) 178.2307 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -67.5513 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 112.477 -DE/DX = 0.0 ! ! D12 D(32,1,17,18) 171.8439 -DE/DX = 0.0 ! ! D13 D(32,1,17,22) -8.1278 -DE/DX = 0.0 ! ! D14 D(33,1,17,18) 54.2914 -DE/DX = 0.0 ! ! D15 D(33,1,17,22) -125.6803 -DE/DX = 0.0 ! ! D16 D(2,1,33,34) 178.4402 -DE/DX = 0.0 ! ! D17 D(17,1,33,34) 54.3368 -DE/DX = 0.0 ! ! D18 D(32,1,33,34) -62.8925 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5506 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -155.2138 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) 160.2159 -DE/DX = 0.0 ! ! D22 D(16,2,3,8) -24.5485 -DE/DX = 0.0 ! ! D23 D(35,2,3,4) -88.8281 -DE/DX = 0.0 ! ! D24 D(35,2,3,8) 86.4076 -DE/DX = 0.0 ! ! D25 D(1,2,36,37) 38.0256 -DE/DX = 0.0 ! ! D26 D(3,2,36,37) 164.5746 -DE/DX = 0.0 ! ! D27 D(16,2,36,37) -78.7409 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 175.151 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) -5.1657 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -0.2257 -DE/DX = 0.0 ! ! D31 D(8,3,4,15) 179.4577 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) -175.3722 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 4.8377 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) 0.1835 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) -179.6066 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.1133 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 179.8094 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) -179.5738 -DE/DX = 0.0 ! ! D39 D(15,4,5,14) 0.1222 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 0.0519 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 179.6707 -DE/DX = 0.0 ! ! D42 D(14,5,6,7) -179.648 -DE/DX = 0.0 ! ! D43 D(14,5,6,11) -0.0292 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -0.0933 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) 179.5537 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) -179.712 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) -0.065 -DE/DX = 0.0 ! ! D48 D(5,6,11,12) 0.1964 -DE/DX = 0.0 ! ! D49 D(5,6,11,13) -179.8669 -DE/DX = 0.0 ! ! D50 D(7,6,11,12) 179.8157 -DE/DX = 0.0 ! ! D51 D(7,6,11,13) -0.2475 -DE/DX = 0.0 ! ! D52 D(6,7,8,3) -0.0292 -DE/DX = 0.0 ! ! D53 D(6,7,8,9) 179.7602 -DE/DX = 0.0 ! ! D54 D(10,7,8,3) -179.6715 -DE/DX = 0.0 ! ! D55 D(10,7,8,9) 0.1179 -DE/DX = 0.0 ! ! D56 D(1,17,18,19) 179.7388 -DE/DX = 0.0 ! ! D57 D(1,17,18,31) -0.7835 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.2887 -DE/DX = 0.0 ! ! D59 D(22,17,18,31) 179.189 -DE/DX = 0.0 ! ! D60 D(1,17,22,21) -179.4726 -DE/DX = 0.0 ! ! D61 D(1,17,22,23) 0.4767 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.5547 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.4959 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.1268 -DE/DX = 0.0 ! ! D65 D(17,18,19,30) 179.8591 -DE/DX = 0.0 ! ! D66 D(31,18,19,20) -179.6094 -DE/DX = 0.0 ! ! D67 D(31,18,19,30) 0.3765 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.2877 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) -179.9936 -DE/DX = 0.0 ! ! D70 D(30,19,20,21) -179.698 -DE/DX = 0.0 ! ! D71 D(30,19,20,25) 0.0207 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.0283 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.5654 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) -179.7701 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1765 -DE/DX = 0.0 ! ! D76 D(19,20,25,26) 0.0816 -DE/DX = 0.0 ! ! D77 D(21,20,25,26) 179.8088 -DE/DX = 0.0 ! ! D78 D(20,21,22,17) -0.4035 -DE/DX = 0.0 ! ! D79 D(20,21,22,23) 179.6469 -DE/DX = 0.0 ! ! D80 D(24,21,22,17) -179.9893 -DE/DX = 0.0 ! ! D81 D(24,21,22,23) 0.0611 -DE/DX = 0.0 ! ! D82 D(20,25,26,27) -179.9801 -DE/DX = 0.0 ! ! D83 D(20,25,26,28) -61.2012 -DE/DX = 0.0 ! ! D84 D(20,25,26,29) 61.2363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015140 0.055328 0.064836 2 6 0 0.050747 0.011879 1.578446 3 6 0 1.344852 -0.015413 2.242859 4 6 0 2.514007 0.576112 1.701531 5 6 0 3.698746 0.616561 2.401934 6 6 0 3.767749 0.059932 3.685628 7 6 0 2.634503 -0.537413 4.255051 8 6 0 1.457692 -0.569626 3.543838 9 1 0 0.586113 -1.036481 3.988266 10 1 0 2.698458 -0.970802 5.242879 11 7 0 4.996227 0.094005 4.411417 12 8 0 5.991337 0.624961 3.888624 13 8 0 5.038837 -0.407226 5.548233 14 1 0 4.580131 1.069341 1.970700 15 1 0 2.487028 1.006294 0.709140 16 1 0 -0.611295 -0.767521 1.964663 17 6 0 -1.396274 0.158046 -0.482114 18 6 0 -2.304051 -0.891400 -0.350008 19 6 0 -3.603220 -0.802170 -0.844958 20 6 0 -4.017481 0.365204 -1.489315 21 6 0 -3.119194 1.425200 -1.633246 22 6 0 -1.827991 1.313987 -1.137887 23 1 0 -1.142135 2.144941 -1.263748 24 1 0 -3.445294 2.325230 -2.140564 25 8 0 -5.264942 0.559961 -2.011019 26 6 0 -6.219708 -0.494590 -1.894048 27 1 0 -7.126251 -0.128390 -2.369958 28 1 0 -5.877470 -1.396374 -2.408042 29 1 0 -6.426720 -0.726169 -0.846217 30 1 0 -4.274898 -1.640253 -0.723389 31 1 0 -1.996936 -1.807023 0.141718 32 1 0 0.568152 0.932503 -0.288904 33 8 0 0.680409 -1.131886 -0.451753 34 1 0 0.629174 -1.104537 -1.416310 35 1 0 -0.519098 1.106809 1.982940 36 8 0 -1.118409 2.248048 2.415461 37 1 0 -1.844780 2.380381 1.793941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514651 0.000000 3 C 2.552826 1.454956 0.000000 4 C 3.032214 2.530050 1.417696 0.000000 5 C 4.398404 3.788359 2.442440 1.376883 0.000000 6 C 5.214616 4.273011 2.820938 2.403113 1.400882 7 C 4.976977 3.760549 2.446345 2.788355 2.428645 8 C 3.817718 2.486042 1.418602 2.413008 2.780882 9 H 4.112342 2.681960 2.159794 3.397998 3.864904 10 H 5.921593 4.626457 3.427118 3.868864 3.404595 11 N 6.611013 5.700022 4.248195 3.706390 2.448377 12 O 7.117637 6.403389 4.970759 4.108234 2.732452 13 O 7.451116 6.388733 4.972379 4.705193 3.569760 14 H 5.049720 4.667697 3.423126 2.141166 1.080653 15 H 2.725747 2.771284 2.168120 1.081954 2.117947 16 H 2.163063 1.093128 2.114136 3.412052 4.547894 17 C 1.517167 2.522130 3.869023 4.498153 5.872580 18 C 2.539101 3.174889 4.561228 5.438390 6.773529 19 C 3.828258 4.459489 5.885322 6.767920 8.116269 20 C 4.332833 5.107492 6.544356 7.272298 8.645528 21 C 3.818911 4.728738 6.085003 6.601109 7.963722 22 C 2.535330 3.550155 4.823243 5.240200 6.600117 23 H 2.733296 3.748464 4.811291 4.962004 6.261573 24 H 4.689440 5.604010 6.902065 7.303039 8.636616 25 O 5.695884 6.437484 7.881364 8.619474 9.991249 26 C 6.558427 7.185634 8.635171 9.505386 10.865810 27 H 7.547280 8.192611 9.646264 10.488466 11.853541 28 H 6.553275 7.281416 8.700567 9.549669 10.903746 29 H 6.552734 6.955666 8.393145 9.387415 10.718137 30 H 4.679821 5.170995 6.558988 7.541999 8.856627 31 H 2.742756 3.092830 4.334998 5.334881 6.589622 32 H 1.095623 2.145285 2.812762 2.806278 4.140174 33 O 1.455653 2.413789 2.991476 3.303933 4.506768 34 H 1.978919 3.248003 3.884315 4.012245 5.192633 35 H 2.251698 1.298927 2.191175 3.092015 4.266861 36 O 3.408576 2.658566 3.349732 4.061959 5.085953 37 H 3.443105 3.041260 4.014363 4.718363 5.849051 6 7 8 9 10 6 C 0.000000 7 C 1.401895 0.000000 8 C 2.398502 1.375408 0.000000 9 H 3.378833 2.125122 1.084029 0.000000 10 H 2.151935 1.080611 2.141772 2.457716 0.000000 11 N 1.427267 2.449670 3.703287 4.572326 2.665500 12 O 2.303218 3.571235 4.701048 5.655684 3.901733 13 O 2.302868 2.733147 4.107138 4.759854 2.426569 14 H 2.149384 3.403732 3.861424 4.945426 4.290692 15 H 3.375697 3.870177 3.402729 4.305702 4.950596 16 H 4.777282 3.979200 2.610299 2.366663 4.662884 17 C 6.636779 6.258719 4.988277 5.033989 7.128581 18 C 7.352424 6.761745 5.423678 5.214855 7.504118 19 C 8.694861 8.061599 6.702868 6.400427 8.763638 20 C 9.353236 8.835233 7.495601 7.291206 9.602665 21 C 8.808198 8.463387 7.192316 7.168722 9.320247 22 C 7.493414 7.240533 6.021814 6.134333 8.150041 23 H 7.276713 7.205218 6.102528 6.379023 8.172772 24 H 9.544846 9.276991 8.045613 8.069443 10.155036 25 O 10.690712 10.142440 8.793531 8.530820 10.880166 26 C 11.453801 10.780088 9.408437 9.011907 11.432243 27 H 12.465344 11.803828 10.433203 10.036543 12.457522 28 H 11.501473 10.843814 9.482246 9.100560 11.500619 29 H 11.184041 10.400208 9.025576 8.523400 10.972958 30 H 9.328142 8.587255 7.226206 6.796592 9.201751 31 H 7.019716 6.323104 5.004001 4.697000 6.983397 32 H 5.176456 5.203651 4.211600 4.708652 6.225865 33 O 5.298115 5.130876 4.109142 4.442045 6.043782 34 H 6.102165 6.042128 5.057236 5.405176 6.974570 35 H 4.729921 4.220326 3.025646 3.136322 5.029547 36 O 5.502337 5.022672 3.981057 4.020851 5.737923 37 H 6.361088 5.885114 4.761407 4.732785 6.615634 11 12 13 14 15 11 N 0.000000 12 O 1.243169 0.000000 13 O 1.243141 2.174159 0.000000 14 H 2.661112 2.422274 3.897359 0.000000 15 H 4.564560 4.747074 5.650362 2.444706 0.000000 16 H 6.178442 7.016793 6.700432 5.506814 3.784490 17 C 8.050766 8.596404 8.837154 6.524122 4.149536 18 C 8.771332 9.438157 9.430890 7.524768 5.260938 19 C 10.118454 10.793472 10.757046 8.854248 6.540404 20 C 10.776786 11.365128 11.495244 9.294430 6.895856 21 C 10.206375 10.683314 11.022019 8.508505 6.090319 22 C 8.879926 9.321076 9.737562 7.126512 4.703782 23 H 8.607749 8.929933 9.545736 6.660548 4.284814 24 H 10.916323 11.326607 11.771339 9.104240 6.712142 25 O 12.114306 12.708809 12.815834 10.631980 8.227485 26 C 12.880316 13.557371 13.496297 11.576643 9.210673 27 H 13.892120 14.553642 14.517743 12.542537 10.157927 28 H 12.921438 13.586846 13.544242 11.602351 9.244158 29 H 12.601553 13.358608 13.132011 11.502593 9.212788 30 H 10.739072 11.480307 11.295985 9.644249 7.401351 31 H 8.411217 9.152396 8.982870 7.407864 5.323782 32 H 6.511831 6.852536 7.473558 4.606572 2.164167 33 O 6.616610 7.080349 7.451233 5.091317 3.030406 34 H 7.380384 7.738623 8.272620 5.639826 3.524879 35 H 6.110817 6.800704 6.774531 5.099381 3.266414 36 O 6.783253 7.439967 7.401110 5.836139 4.177638 37 H 7.673205 8.299032 8.321638 6.559691 4.672201 16 17 18 19 20 16 H 0.000000 17 C 2.731224 0.000000 18 C 2.870274 1.393860 0.000000 19 C 4.104484 2.433985 1.393119 0.000000 20 C 4.981479 2.815687 2.410999 1.396270 0.000000 21 C 4.903319 2.428835 2.770883 2.411816 1.396863 22 C 3.929229 1.397361 2.389794 2.777655 2.411961 23 H 4.380281 2.150184 3.377030 3.862355 3.389094 24 H 5.869374 3.412569 3.854249 3.388830 2.143181 25 O 6.262962 4.179196 3.692192 2.444671 1.366113 26 C 6.813108 5.068037 4.227752 2.835701 2.398512 27 H 7.851247 6.039754 5.283559 3.897608 3.268580 28 H 6.873762 5.119232 4.154495 2.822857 2.721539 29 H 6.459251 5.120526 4.155710 2.824523 2.721967 30 H 4.627016 3.402729 2.141129 1.080885 2.162120 31 H 2.514695 2.147429 1.083734 2.136213 3.385475 32 H 3.059369 2.120398 3.402926 4.551773 4.773976 33 O 2.764114 2.444884 2.995861 4.314255 5.038649 34 H 3.617087 2.563060 3.128295 4.281475 4.874102 35 H 1.876686 2.783178 3.552681 4.599241 4.984497 36 O 3.090961 3.583470 4.348528 5.109643 5.215073 37 H 3.385251 3.212531 3.938527 4.492720 4.422819 21 22 23 24 25 21 C 0.000000 22 C 1.387428 0.000000 23 H 2.136192 1.084769 0.000000 24 H 1.083405 2.154912 2.471002 0.000000 25 O 2.344266 3.625403 4.479744 2.538518 0.000000 26 C 3.656063 4.809356 5.757269 3.963525 1.427354 27 H 4.360377 5.627611 6.496258 4.429708 2.016714 28 H 4.021153 5.035636 6.022766 4.453915 2.088077 29 H 4.023373 5.039407 6.028635 4.458169 2.088210 30 H 3.400072 3.858328 4.943064 4.292049 2.734798 31 H 3.854507 3.377370 4.280658 4.937820 4.573483 32 H 3.955569 2.570565 2.312015 4.634230 6.093394 33 O 4.729862 3.570034 3.836483 5.641379 6.375018 34 H 4.527349 3.458964 3.704041 5.374861 6.153441 35 H 4.465274 3.390528 3.465094 5.201006 6.226860 36 O 4.590452 3.741959 3.680730 5.116416 6.295799 37 H 3.779168 3.119790 3.146204 4.247943 5.430391 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092946 1.780081 0.000000 29 H 1.092901 1.780020 1.786099 0.000000 30 H 2.542689 3.623138 2.337898 2.341148 0.000000 31 H 4.868123 5.952831 4.661379 4.665538 2.442403 32 H 7.119559 8.041151 7.173595 7.210411 5.501180 33 O 7.077992 8.101262 6.848561 7.129620 4.988716 34 H 6.892564 7.874574 6.588256 7.088992 4.981672 35 H 7.077603 8.007990 7.366057 6.801760 5.382992 36 O 7.219223 8.040015 7.693936 6.903816 5.910557 37 H 6.403648 7.178155 6.941407 6.133128 5.329908 31 32 33 34 35 31 H 0.000000 32 H 3.777580 0.000000 33 O 2.824215 2.073843 0.000000 34 H 3.133271 2.329012 0.966304 0.000000 35 H 3.750269 2.524633 3.518281 4.214674 0.000000 36 O 4.731312 3.448005 4.783369 5.382968 1.359660 37 H 4.504147 3.500976 4.873986 5.345167 1.848009 36 37 36 O 0.000000 37 H 0.965098 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672827 0.856066 -0.315138 2 6 0 0.177945 -0.372085 -0.066136 3 6 0 1.625750 -0.236164 -0.113901 4 6 0 2.309965 0.959714 0.220144 5 6 0 3.684836 1.023708 0.258123 6 6 0 4.443171 -0.115454 -0.041388 7 6 0 3.804407 -1.316606 -0.379803 8 6 0 2.430271 -1.365694 -0.412795 9 1 0 1.942573 -2.296490 -0.679047 10 1 0 4.397123 -2.188613 -0.616468 11 7 0 5.868609 -0.050500 -0.009762 12 8 0 6.417111 1.024317 0.289211 13 8 0 6.524700 -1.070998 -0.280920 14 1 0 4.188039 1.945713 0.512100 15 1 0 1.745872 1.854299 0.448485 16 1 0 -0.162719 -1.215382 -0.672540 17 6 0 -2.156139 0.579166 -0.157316 18 6 0 -2.838865 -0.247904 -1.047646 19 6 0 -4.199562 -0.510941 -0.905895 20 6 0 -4.906359 0.061647 0.153422 21 6 0 -4.238103 0.895756 1.052822 22 6 0 -2.883701 1.149246 0.890673 23 1 0 -2.382307 1.804067 1.595327 24 1 0 -4.794380 1.342267 1.868268 25 8 0 -6.238959 -0.128166 0.386684 26 6 0 -6.969332 -0.968905 -0.506093 27 1 0 -7.992021 -0.976689 -0.136687 28 1 0 -6.953117 -0.572513 -1.524494 29 1 0 -6.573405 -1.987564 -0.502927 30 1 0 -4.691311 -1.156368 -1.619981 31 1 0 -2.306867 -0.695265 -1.879106 32 1 0 -0.406962 1.637309 0.405531 33 8 0 -0.384280 1.360752 -1.649663 34 1 0 -0.950423 2.128209 -1.805343 35 1 0 -0.090440 -0.755599 1.145515 36 8 0 -0.368765 -1.167098 2.411168 37 1 0 -1.317106 -1.013618 2.503401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643174 0.0967069 0.0961408 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15994 -19.14916 -19.14910 -19.12182 -19.03918 Alpha occ. eigenvalues -- -14.54324 -10.23749 -10.22254 -10.22089 -10.22026 Alpha occ. eigenvalues -- -10.19597 -10.19024 -10.18979 -10.17711 -10.17673 Alpha occ. eigenvalues -- -10.17654 -10.17652 -10.17526 -10.17453 -10.17299 Alpha occ. eigenvalues -- -10.13949 -1.21728 -1.07159 -1.04144 -1.01670 Alpha occ. eigenvalues -- -0.88941 -0.88256 -0.86233 -0.81654 -0.77854 Alpha occ. eigenvalues -- -0.76261 -0.75671 -0.74293 -0.70877 -0.67468 Alpha occ. eigenvalues -- -0.62904 -0.62027 -0.61081 -0.58690 -0.56927 Alpha occ. eigenvalues -- -0.55783 -0.54045 -0.52918 -0.51790 -0.51570 Alpha occ. eigenvalues -- -0.50034 -0.47656 -0.47296 -0.47142 -0.45995 Alpha occ. eigenvalues -- -0.45183 -0.44425 -0.43476 -0.42879 -0.42027 Alpha occ. eigenvalues -- -0.41678 -0.40476 -0.39385 -0.38301 -0.38121 Alpha occ. eigenvalues -- -0.36932 -0.36337 -0.35068 -0.34162 -0.33724 Alpha occ. eigenvalues -- -0.32703 -0.32244 -0.31875 -0.31577 -0.29296 Alpha occ. eigenvalues -- -0.28451 -0.27241 -0.27048 -0.26264 -0.23962 Alpha occ. eigenvalues -- -0.22719 -0.19138 Alpha virt. eigenvalues -- -0.09576 -0.02094 -0.02059 -0.00879 0.00052 Alpha virt. eigenvalues -- 0.00412 0.01031 0.01578 0.02225 0.02472 Alpha virt. eigenvalues -- 0.03002 0.03787 0.03904 0.04295 0.04646 Alpha virt. eigenvalues -- 0.05107 0.05973 0.06087 0.06427 0.06940 Alpha virt. eigenvalues -- 0.07554 0.08349 0.08619 0.09146 0.09622 Alpha virt. eigenvalues -- 0.09866 0.10730 0.11049 0.11618 0.11837 Alpha virt. eigenvalues -- 0.12076 0.12338 0.12937 0.12987 0.13149 Alpha virt. eigenvalues -- 0.13822 0.14060 0.14309 0.14515 0.14692 Alpha virt. eigenvalues -- 0.15115 0.15225 0.15737 0.16131 0.16201 Alpha virt. eigenvalues -- 0.16738 0.17118 0.17649 0.18024 0.18103 Alpha virt. eigenvalues -- 0.18507 0.18808 0.19056 0.19260 0.19647 Alpha virt. eigenvalues -- 0.19947 0.20203 0.20474 0.20693 0.21036 Alpha virt. eigenvalues -- 0.21211 0.21569 0.21640 0.21878 0.22196 Alpha virt. eigenvalues -- 0.22491 0.22714 0.22938 0.23201 0.23431 Alpha virt. eigenvalues -- 0.23496 0.24054 0.24669 0.24740 0.25012 Alpha virt. eigenvalues -- 0.25377 0.25633 0.26051 0.27040 0.27128 Alpha virt. eigenvalues -- 0.27397 0.27643 0.27815 0.27994 0.28572 Alpha virt. eigenvalues -- 0.28811 0.29018 0.29395 0.29534 0.30192 Alpha virt. eigenvalues -- 0.30513 0.30968 0.31114 0.31387 0.31938 Alpha virt. eigenvalues -- 0.32312 0.32658 0.32934 0.33332 0.33501 Alpha virt. eigenvalues -- 0.34140 0.34515 0.34823 0.35806 0.36541 Alpha virt. eigenvalues -- 0.36875 0.37132 0.38103 0.38311 0.39283 Alpha virt. eigenvalues -- 0.39618 0.39997 0.40907 0.41647 0.41982 Alpha virt. eigenvalues -- 0.42796 0.43401 0.44134 0.44192 0.44766 Alpha virt. eigenvalues -- 0.45893 0.47814 0.48411 0.48994 0.50283 Alpha virt. eigenvalues -- 0.50483 0.50998 0.51872 0.52178 0.52743 Alpha virt. eigenvalues -- 0.53117 0.53288 0.53872 0.54026 0.54505 Alpha virt. eigenvalues -- 0.54967 0.55515 0.55937 0.56803 0.57477 Alpha virt. eigenvalues -- 0.58476 0.59545 0.59740 0.60016 0.60737 Alpha virt. eigenvalues -- 0.61034 0.61652 0.62016 0.62469 0.62701 Alpha virt. eigenvalues -- 0.62878 0.63236 0.63798 0.64259 0.64856 Alpha virt. eigenvalues -- 0.65292 0.65491 0.66443 0.66581 0.67022 Alpha virt. eigenvalues -- 0.67495 0.68091 0.68385 0.68817 0.69389 Alpha virt. eigenvalues -- 0.69856 0.70376 0.71185 0.71397 0.72217 Alpha virt. eigenvalues -- 0.72436 0.73060 0.73657 0.74387 0.74587 Alpha virt. eigenvalues -- 0.74848 0.76157 0.76760 0.77272 0.77439 Alpha virt. eigenvalues -- 0.78475 0.78731 0.79190 0.80331 0.80491 Alpha virt. eigenvalues -- 0.80876 0.82029 0.82773 0.82992 0.83293 Alpha virt. eigenvalues -- 0.84011 0.84144 0.84286 0.84865 0.85278 Alpha virt. eigenvalues -- 0.85548 0.86403 0.87267 0.87676 0.88074 Alpha virt. eigenvalues -- 0.88925 0.89225 0.90257 0.91207 0.92327 Alpha virt. eigenvalues -- 0.93658 0.95055 0.96440 0.97296 0.97844 Alpha virt. eigenvalues -- 0.98416 0.99367 1.00457 1.01628 1.02854 Alpha virt. eigenvalues -- 1.03201 1.04256 1.05088 1.05466 1.06208 Alpha virt. eigenvalues -- 1.06936 1.07826 1.08282 1.08815 1.09451 Alpha virt. eigenvalues -- 1.10563 1.11002 1.11559 1.12878 1.13625 Alpha virt. eigenvalues -- 1.13881 1.15211 1.15519 1.15894 1.16410 Alpha virt. eigenvalues -- 1.16982 1.17311 1.17537 1.18640 1.18889 Alpha virt. eigenvalues -- 1.19487 1.20093 1.20569 1.21736 1.22514 Alpha virt. eigenvalues -- 1.23384 1.23617 1.24075 1.25553 1.25829 Alpha virt. eigenvalues -- 1.27579 1.28206 1.28781 1.30057 1.31100 Alpha virt. eigenvalues -- 1.31237 1.32171 1.32681 1.33392 1.33742 Alpha virt. eigenvalues -- 1.34938 1.35454 1.35876 1.36324 1.37618 Alpha virt. eigenvalues -- 1.38252 1.38873 1.39814 1.40689 1.40986 Alpha virt. eigenvalues -- 1.41835 1.42598 1.43280 1.44406 1.44853 Alpha virt. eigenvalues -- 1.47990 1.48576 1.49704 1.50800 1.52436 Alpha virt. eigenvalues -- 1.53050 1.53161 1.53257 1.54212 1.56208 Alpha virt. eigenvalues -- 1.56816 1.57673 1.58211 1.60464 1.61675 Alpha virt. eigenvalues -- 1.62604 1.64217 1.64591 1.65422 1.66237 Alpha virt. eigenvalues -- 1.67633 1.68085 1.68729 1.69316 1.70806 Alpha virt. eigenvalues -- 1.71675 1.72885 1.74670 1.75200 1.75580 Alpha virt. eigenvalues -- 1.76309 1.77540 1.78216 1.78910 1.79440 Alpha virt. eigenvalues -- 1.81622 1.82398 1.83253 1.83846 1.84748 Alpha virt. eigenvalues -- 1.85602 1.86342 1.86786 1.89885 1.90662 Alpha virt. eigenvalues -- 1.91109 1.93007 1.93490 1.94199 1.95818 Alpha virt. eigenvalues -- 1.99075 1.99600 2.00673 2.01241 2.02143 Alpha virt. eigenvalues -- 2.04320 2.06786 2.07291 2.11826 2.12770 Alpha virt. eigenvalues -- 2.13812 2.14756 2.17811 2.19203 2.19667 Alpha virt. eigenvalues -- 2.20414 2.22777 2.24213 2.25073 2.25513 Alpha virt. eigenvalues -- 2.28753 2.29871 2.32212 2.32738 2.35249 Alpha virt. eigenvalues -- 2.36589 2.37480 2.38704 2.39328 2.39561 Alpha virt. eigenvalues -- 2.42274 2.45234 2.45725 2.47506 2.49999 Alpha virt. eigenvalues -- 2.53238 2.53815 2.56421 2.58025 2.58771 Alpha virt. eigenvalues -- 2.59612 2.61863 2.63664 2.63991 2.64098 Alpha virt. eigenvalues -- 2.66710 2.67638 2.69222 2.69702 2.72180 Alpha virt. eigenvalues -- 2.73476 2.75234 2.76649 2.77999 2.78252 Alpha virt. eigenvalues -- 2.79604 2.80959 2.82270 2.82562 2.84058 Alpha virt. eigenvalues -- 2.84397 2.84634 2.85515 2.87516 2.89016 Alpha virt. eigenvalues -- 2.90415 2.91230 2.93080 2.94290 2.95403 Alpha virt. eigenvalues -- 2.97275 2.97876 2.99947 3.01675 3.03321 Alpha virt. eigenvalues -- 3.03851 3.05378 3.07181 3.07569 3.10450 Alpha virt. eigenvalues -- 3.11124 3.12135 3.12968 3.14027 3.14122 Alpha virt. eigenvalues -- 3.15400 3.16101 3.16589 3.18148 3.19480 Alpha virt. eigenvalues -- 3.20394 3.22443 3.24158 3.26340 3.28209 Alpha virt. eigenvalues -- 3.29020 3.29904 3.31913 3.32392 3.33321 Alpha virt. eigenvalues -- 3.34577 3.36244 3.36534 3.37283 3.38695 Alpha virt. eigenvalues -- 3.38883 3.39614 3.40567 3.41542 3.43116 Alpha virt. eigenvalues -- 3.44211 3.45721 3.46767 3.48028 3.48679 Alpha virt. eigenvalues -- 3.49354 3.49939 3.51999 3.53008 3.53535 Alpha virt. eigenvalues -- 3.55719 3.56665 3.57053 3.58305 3.58499 Alpha virt. eigenvalues -- 3.59610 3.60160 3.60855 3.60890 3.61992 Alpha virt. eigenvalues -- 3.62152 3.63163 3.63453 3.65126 3.67053 Alpha virt. eigenvalues -- 3.67876 3.69098 3.69340 3.71725 3.73115 Alpha virt. eigenvalues -- 3.73579 3.75714 3.77095 3.78424 3.78561 Alpha virt. eigenvalues -- 3.79868 3.81210 3.81835 3.82094 3.82842 Alpha virt. eigenvalues -- 3.82995 3.84419 3.85543 3.87447 3.90342 Alpha virt. eigenvalues -- 3.92227 3.94091 3.94369 3.95632 3.96677 Alpha virt. eigenvalues -- 3.98058 3.99260 4.00967 4.03199 4.04468 Alpha virt. eigenvalues -- 4.06436 4.09221 4.10463 4.11495 4.13734 Alpha virt. eigenvalues -- 4.16496 4.17660 4.18282 4.20639 4.24858 Alpha virt. eigenvalues -- 4.25528 4.32409 4.35755 4.41336 4.48422 Alpha virt. eigenvalues -- 4.52646 4.56222 4.57052 4.67271 4.69514 Alpha virt. eigenvalues -- 4.73826 4.79457 4.82895 4.84583 4.85982 Alpha virt. eigenvalues -- 4.88226 4.94990 5.01513 5.02608 5.03872 Alpha virt. eigenvalues -- 5.05852 5.07081 5.08946 5.14529 5.18780 Alpha virt. eigenvalues -- 5.26473 5.27320 5.29366 5.47792 5.49683 Alpha virt. eigenvalues -- 5.51042 5.54401 5.74008 5.80635 5.88887 Alpha virt. eigenvalues -- 6.00611 6.31120 6.73471 6.75045 6.81797 Alpha virt. eigenvalues -- 6.85132 6.87019 6.89289 6.92442 6.92539 Alpha virt. eigenvalues -- 6.96348 6.96402 6.98112 7.01510 7.03246 Alpha virt. eigenvalues -- 7.04052 7.05599 7.08031 7.09414 7.16642 Alpha virt. eigenvalues -- 7.20279 7.27144 7.30015 7.30845 7.38433 Alpha virt. eigenvalues -- 7.44498 7.51740 23.69882 23.73110 23.93576 Alpha virt. eigenvalues -- 23.96536 23.99485 24.03798 24.05935 24.06692 Alpha virt. eigenvalues -- 24.07796 24.11524 24.14109 24.15663 24.17016 Alpha virt. eigenvalues -- 24.19810 24.21364 35.56311 49.95170 50.01989 Alpha virt. eigenvalues -- 50.02813 50.04849 50.06809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.934627 1.057546 -0.961840 0.632834 -0.216546 -0.087622 2 C 1.057546 8.532827 -1.205678 1.235941 -1.036365 -0.484918 3 C -0.961840 -1.205678 10.529695 -1.613949 0.962659 -1.802854 4 C 0.632834 1.235941 -1.613949 16.679149 -4.617774 -1.232406 5 C -0.216546 -1.036365 0.962659 -4.617774 12.250082 0.184351 6 C -0.087622 -0.484918 -1.802854 -1.232406 0.184351 10.109403 7 C -0.016347 -0.113954 -1.090081 -0.247192 -2.225435 0.623242 8 C -0.387223 -1.101661 0.588532 -4.747024 0.947950 -1.080660 9 H 0.001194 -0.017168 -0.037936 0.015736 0.008501 0.018916 10 H 0.000310 0.004012 0.005539 -0.004924 -0.005330 -0.088240 11 N 0.000189 0.008330 -0.016310 -0.026907 -0.000030 0.062846 12 O 0.000854 0.001996 0.046579 0.093240 0.194527 -0.461856 13 O 0.000522 0.002177 0.036309 0.053369 0.022091 -0.439416 14 H 0.000876 0.000515 0.026532 -0.006631 0.452494 -0.110488 15 H -0.003404 0.018647 -0.079085 0.428083 -0.050271 0.019320 16 H -0.054865 0.411273 -0.152838 0.027682 -0.009184 0.003978 17 C 0.324306 -0.067071 -0.362354 0.442405 -0.141262 0.054278 18 C -2.929571 -0.623128 0.665312 0.291384 -0.030743 0.035935 19 C 0.463794 -0.061850 0.336318 0.058192 0.042752 0.000324 20 C -0.772774 -0.203195 -0.041622 -0.040076 -0.018338 0.000238 21 C 0.642317 0.072669 0.296604 -0.093631 0.043803 -0.002524 22 C -0.449106 0.129840 -0.937090 -0.546546 -0.201108 -0.040160 23 H 0.011636 -0.011024 0.006225 -0.000128 0.002283 0.000060 24 H 0.007101 -0.000510 -0.000260 0.000002 0.000000 -0.000000 25 O 0.001275 -0.000941 -0.000376 -0.000043 -0.000001 -0.000001 26 C 0.000352 -0.001928 -0.001098 0.000026 -0.000030 -0.000002 27 H -0.000062 -0.000009 0.000000 -0.000000 0.000000 0.000000 28 H -0.000284 0.000109 -0.000004 -0.000002 -0.000000 -0.000000 29 H -0.000106 -0.000200 0.000026 -0.000000 0.000000 0.000000 30 H 0.006842 -0.000487 -0.000341 0.000056 0.000004 0.000000 31 H 0.003153 -0.001590 -0.004480 -0.001117 0.000450 -0.000002 32 H 0.380501 -0.082973 0.060226 -0.067838 0.021500 -0.002418 33 O 0.238074 -0.047205 -0.129648 0.176694 -0.030169 0.005508 34 H 0.030996 -0.024147 0.000229 -0.008640 0.006715 0.000827 35 H -0.048060 0.237877 0.041791 0.024770 -0.001716 0.006058 36 O 0.132130 -0.052176 -0.162632 0.042498 -0.036605 -0.010352 37 H -0.029386 0.024871 0.012104 0.002193 -0.000699 0.000341 7 8 9 10 11 12 1 C -0.016347 -0.387223 0.001194 0.000310 0.000189 0.000854 2 C -0.113954 -1.101661 -0.017168 0.004012 0.008330 0.001996 3 C -1.090081 0.588532 -0.037936 0.005539 -0.016310 0.046579 4 C -0.247192 -4.747024 0.015736 -0.004924 -0.026907 0.093240 5 C -2.225435 0.947950 0.008501 -0.005330 -0.000030 0.194527 6 C 0.623242 -1.080660 0.018916 -0.088240 0.062846 -0.461856 7 C 8.358137 0.459387 -0.031717 0.434216 -0.113412 0.064792 8 C 0.459387 10.795386 0.382436 0.007006 0.101172 0.002403 9 H -0.031717 0.382436 0.559998 -0.006354 -0.000324 0.000049 10 H 0.434216 0.007006 -0.006354 0.527640 -0.008461 -0.000179 11 N -0.113412 0.101172 -0.000324 -0.008461 6.249909 0.391753 12 O 0.064792 0.002403 0.000049 -0.000179 0.391753 7.996849 13 O 0.196388 0.067226 0.000083 0.001423 0.399964 -0.075817 14 H -0.007204 -0.004724 0.000085 -0.000342 -0.008042 0.000632 15 H 0.006066 0.003566 -0.000423 0.000083 -0.000418 0.000124 16 H 0.033785 0.029582 0.005978 -0.000085 -0.000052 0.000003 17 C 0.031172 0.004242 -0.000525 -0.000004 -0.000166 -0.000174 18 C -0.061667 -0.381540 0.000637 -0.000089 -0.000480 -0.000021 19 C -0.030730 -0.099304 0.000236 -0.000004 -0.000024 0.000001 20 C 0.001857 0.017653 -0.000054 0.000000 -0.000003 -0.000000 21 C 0.001256 0.036695 0.000009 -0.000001 0.000002 0.000001 22 C 0.071935 0.391800 -0.001264 0.000027 0.000242 0.000017 23 H -0.000259 0.000162 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 25 O -0.000001 -0.000005 0.000000 -0.000000 0.000000 0.000000 26 C -0.000002 -0.000040 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000003 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000004 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000006 0.000030 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000261 0.001570 0.000001 0.000000 -0.000000 0.000000 32 H 0.005378 0.053641 0.000032 -0.000001 -0.000015 -0.000003 33 O -0.006349 -0.122252 0.000129 -0.000016 -0.000000 0.000013 34 H 0.000690 0.018107 -0.000009 0.000000 -0.000004 0.000000 35 H -0.005487 -0.061511 0.000366 -0.000001 -0.000034 -0.000001 36 O -0.010474 0.053375 -0.000212 0.000006 0.000014 0.000012 37 H 0.001998 0.003331 0.000010 0.000000 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000522 0.000876 -0.003404 -0.054865 0.324306 -2.929571 2 C 0.002177 0.000515 0.018647 0.411273 -0.067071 -0.623128 3 C 0.036309 0.026532 -0.079085 -0.152838 -0.362354 0.665312 4 C 0.053369 -0.006631 0.428083 0.027682 0.442405 0.291384 5 C 0.022091 0.452494 -0.050271 -0.009184 -0.141262 -0.030743 6 C -0.439416 -0.110488 0.019320 0.003978 0.054278 0.035935 7 C 0.196388 -0.007204 0.006066 0.033785 0.031172 -0.061667 8 C 0.067226 -0.004724 0.003566 0.029582 0.004242 -0.381540 9 H 0.000083 0.000085 -0.000423 0.005978 -0.000525 0.000637 10 H 0.001423 -0.000342 0.000083 -0.000085 -0.000004 -0.000089 11 N 0.399964 -0.008042 -0.000418 -0.000052 -0.000166 -0.000480 12 O -0.075817 0.000632 0.000124 0.000003 -0.000174 -0.000021 13 O 7.991595 -0.000021 0.000047 0.000004 -0.000071 -0.000007 14 H -0.000021 0.527547 -0.006076 0.000031 -0.000130 0.000015 15 H 0.000047 -0.006076 0.564824 -0.000444 -0.007642 0.001684 16 H 0.000004 0.000031 -0.000444 0.605461 -0.051679 0.010650 17 C -0.000071 -0.000130 -0.007642 -0.051679 12.547693 -0.381191 18 C -0.000007 0.000015 0.001684 0.010650 -0.381191 12.252187 19 C 0.000001 0.000003 0.000270 0.007659 -0.592834 -1.174363 20 C -0.000000 -0.000002 -0.000009 0.002807 -3.154855 0.870190 21 C 0.000000 0.000002 -0.000943 -0.002217 2.100161 -2.592816 22 C 0.000010 -0.000126 -0.000611 0.027837 -4.950602 0.149958 23 H 0.000000 0.000000 -0.000019 0.000008 -0.079126 -0.007673 24 H 0.000000 -0.000000 0.000000 0.000003 0.007747 -0.014782 25 O 0.000000 0.000000 0.000000 0.000000 -0.065180 0.101443 26 C -0.000000 0.000000 -0.000000 0.000060 -0.034880 -0.029569 27 H 0.000000 0.000000 0.000000 0.000000 -0.000955 0.001818 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000170 -0.006011 29 H -0.000000 -0.000000 -0.000000 -0.000000 0.000145 0.015860 30 H 0.000000 0.000000 0.000000 0.000045 0.052505 0.000412 31 H -0.000000 0.000000 0.000003 0.001461 -0.016624 0.384157 32 H 0.000000 0.000032 0.000773 0.010756 -0.187326 -0.021942 33 O -0.000003 0.000056 0.000479 -0.004301 -0.139509 0.109278 34 H 0.000000 -0.000001 -0.000171 0.000567 0.063433 -0.051191 35 H -0.000001 0.000002 -0.000013 -0.013265 0.034383 0.069258 36 O 0.000010 0.000015 -0.000655 -0.004764 0.080119 -0.231639 37 H -0.000000 -0.000000 0.000021 0.000220 0.022755 0.014774 19 20 21 22 23 24 1 C 0.463794 -0.772774 0.642317 -0.449106 0.011636 0.007101 2 C -0.061850 -0.203195 0.072669 0.129840 -0.011024 -0.000510 3 C 0.336318 -0.041622 0.296604 -0.937090 0.006225 -0.000260 4 C 0.058192 -0.040076 -0.093631 -0.546546 -0.000128 0.000002 5 C 0.042752 -0.018338 0.043803 -0.201108 0.002283 0.000000 6 C 0.000324 0.000238 -0.002524 -0.040160 0.000060 -0.000000 7 C -0.030730 0.001857 0.001256 0.071935 -0.000259 0.000002 8 C -0.099304 0.017653 0.036695 0.391800 0.000162 0.000027 9 H 0.000236 -0.000054 0.000009 -0.001264 0.000000 -0.000000 10 H -0.000004 0.000000 -0.000001 0.000027 0.000000 0.000000 11 N -0.000024 -0.000003 0.000002 0.000242 -0.000000 -0.000000 12 O 0.000001 -0.000000 0.000001 0.000017 -0.000000 0.000000 13 O 0.000001 -0.000000 0.000000 0.000010 0.000000 0.000000 14 H 0.000003 -0.000002 0.000002 -0.000126 0.000000 -0.000000 15 H 0.000270 -0.000009 -0.000943 -0.000611 -0.000019 0.000000 16 H 0.007659 0.002807 -0.002217 0.027837 0.000008 0.000003 17 C -0.592834 -3.154855 2.100161 -4.950602 -0.079126 0.007747 18 C -1.174363 0.870190 -2.592816 0.149958 -0.007673 -0.014782 19 C 10.450319 -0.742912 1.413961 -4.243905 0.003828 0.027614 20 C -0.742912 8.770812 -2.267101 3.123532 0.008509 -0.092134 21 C 1.413961 -2.267101 12.400348 -5.750785 -0.031641 0.472524 22 C -4.243905 3.123532 -5.750785 18.973012 0.428927 -0.063248 23 H 0.003828 0.008509 -0.031641 0.428927 0.562172 -0.005835 24 H 0.027614 -0.092134 0.472524 -0.063248 -0.005835 0.551160 25 O 0.028862 0.471164 -0.680010 0.076907 -0.000719 0.007429 26 C -0.225380 -0.040784 0.086310 0.098508 -0.000152 -0.001197 27 H -0.002365 0.014980 -0.004412 0.000782 -0.000000 -0.000040 28 H 0.020104 -0.026212 0.012152 -0.004224 -0.000000 0.000075 29 H 0.012075 -0.039566 0.004177 -0.000434 -0.000002 0.000085 30 H 0.459226 -0.159846 0.011430 -0.014815 0.000099 -0.000336 31 H -0.062206 0.002797 -0.013236 0.046860 -0.000382 0.000089 32 H 0.006648 0.005282 0.063078 0.066276 0.009036 -0.000050 33 O 0.134728 0.002372 0.020122 -0.156485 0.000499 0.000012 34 H -0.019298 0.006954 -0.021597 0.044963 0.000173 0.000010 35 H 0.014540 0.000807 -0.003395 -0.069801 0.000000 -0.000005 36 O -0.048383 -0.007178 -0.042908 0.204436 -0.002964 0.000077 37 H 0.007482 -0.009370 0.020273 -0.054468 -0.000572 -0.000041 25 26 27 28 29 30 1 C 0.001275 0.000352 -0.000062 -0.000284 -0.000106 0.006842 2 C -0.000941 -0.001928 -0.000009 0.000109 -0.000200 -0.000487 3 C -0.000376 -0.001098 0.000000 -0.000004 0.000026 -0.000341 4 C -0.000043 0.000026 -0.000000 -0.000002 -0.000000 0.000056 5 C -0.000001 -0.000030 0.000000 -0.000000 0.000000 0.000004 6 C -0.000001 -0.000002 0.000000 -0.000000 0.000000 0.000000 7 C -0.000001 -0.000002 -0.000000 0.000000 -0.000000 0.000006 8 C -0.000005 -0.000040 0.000000 0.000003 -0.000004 0.000030 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000000 0.000060 0.000000 0.000000 -0.000000 0.000045 17 C -0.065180 -0.034880 -0.000955 -0.000170 0.000145 0.052505 18 C 0.101443 -0.029569 0.001818 -0.006011 0.015860 0.000412 19 C 0.028862 -0.225380 -0.002365 0.020104 0.012075 0.459226 20 C 0.471164 -0.040784 0.014980 -0.026212 -0.039566 -0.159846 21 C -0.680010 0.086310 -0.004412 0.012152 0.004177 0.011430 22 C 0.076907 0.098508 0.000782 -0.004224 -0.000434 -0.014815 23 H -0.000719 -0.000152 -0.000000 -0.000000 -0.000002 0.000099 24 H 0.007429 -0.001197 -0.000040 0.000075 0.000085 -0.000336 25 O 8.472873 0.198554 -0.046060 -0.033824 -0.032937 -0.006918 26 C 0.198554 4.892032 0.407048 0.413988 0.417102 -0.003811 27 H -0.046060 0.407048 0.533127 -0.025597 -0.025693 0.000303 28 H -0.033824 0.413988 -0.025597 0.550353 -0.045378 -0.001404 29 H -0.032937 0.417102 -0.025693 -0.045378 0.549317 -0.001629 30 H -0.006918 -0.003811 0.000303 -0.001404 -0.001629 0.552029 31 H -0.000554 0.000212 -0.000002 0.000019 0.000065 -0.005669 32 H -0.000013 -0.000020 0.000000 0.000000 -0.000000 0.000028 33 O -0.000062 -0.000214 0.000000 0.000006 -0.000002 0.000157 34 H -0.000006 0.000060 -0.000000 -0.000001 0.000000 0.000005 35 H -0.000007 -0.000014 -0.000000 0.000000 0.000000 0.000003 36 O 0.000015 -0.000071 0.000000 -0.000000 -0.000002 -0.000005 37 H -0.000000 -0.000121 -0.000000 -0.000000 0.000000 -0.000004 31 32 33 34 35 36 1 C 0.003153 0.380501 0.238074 0.030996 -0.048060 0.132130 2 C -0.001590 -0.082973 -0.047205 -0.024147 0.237877 -0.052176 3 C -0.004480 0.060226 -0.129648 0.000229 0.041791 -0.162632 4 C -0.001117 -0.067838 0.176694 -0.008640 0.024770 0.042498 5 C 0.000450 0.021500 -0.030169 0.006715 -0.001716 -0.036605 6 C -0.000002 -0.002418 0.005508 0.000827 0.006058 -0.010352 7 C -0.000261 0.005378 -0.006349 0.000690 -0.005487 -0.010474 8 C 0.001570 0.053641 -0.122252 0.018107 -0.061511 0.053375 9 H 0.000001 0.000032 0.000129 -0.000009 0.000366 -0.000212 10 H 0.000000 -0.000001 -0.000016 0.000000 -0.000001 0.000006 11 N -0.000000 -0.000015 -0.000000 -0.000004 -0.000034 0.000014 12 O 0.000000 -0.000003 0.000013 0.000000 -0.000001 0.000012 13 O -0.000000 0.000000 -0.000003 0.000000 -0.000001 0.000010 14 H 0.000000 0.000032 0.000056 -0.000001 0.000002 0.000015 15 H 0.000003 0.000773 0.000479 -0.000171 -0.000013 -0.000655 16 H 0.001461 0.010756 -0.004301 0.000567 -0.013265 -0.004764 17 C -0.016624 -0.187326 -0.139509 0.063433 0.034383 0.080119 18 C 0.384157 -0.021942 0.109278 -0.051191 0.069258 -0.231639 19 C -0.062206 0.006648 0.134728 -0.019298 0.014540 -0.048383 20 C 0.002797 0.005282 0.002372 0.006954 0.000807 -0.007178 21 C -0.013236 0.063078 0.020122 -0.021597 -0.003395 -0.042908 22 C 0.046860 0.066276 -0.156485 0.044963 -0.069801 0.204436 23 H -0.000382 0.009036 0.000499 0.000173 0.000000 -0.002964 24 H 0.000089 -0.000050 0.000012 0.000010 -0.000005 0.000077 25 O -0.000554 -0.000013 -0.000062 -0.000006 -0.000007 0.000015 26 C 0.000212 -0.000020 -0.000214 0.000060 -0.000014 -0.000071 27 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000019 0.000000 0.000006 -0.000001 0.000000 -0.000000 29 H 0.000065 -0.000000 -0.000002 0.000000 0.000000 -0.000002 30 H -0.005669 0.000028 0.000157 0.000005 0.000003 -0.000005 31 H 0.552682 -0.000041 0.000259 -0.000301 -0.000153 0.000347 32 H -0.000041 0.666782 -0.061739 -0.002454 -0.003775 -0.000971 33 O 0.000259 -0.061739 8.241888 0.217797 0.006319 -0.009479 34 H -0.000301 -0.002454 0.217797 0.460067 -0.000015 0.000291 35 H -0.000153 -0.003775 0.006319 -0.000015 0.291961 -0.041919 36 O 0.000347 -0.000971 -0.009479 0.000291 -0.041919 8.880476 37 H 0.000021 -0.000086 0.000508 -0.000017 0.002111 0.231100 37 1 C -0.029386 2 C 0.024871 3 C 0.012104 4 C 0.002193 5 C -0.000699 6 C 0.000341 7 C 0.001998 8 C 0.003331 9 H 0.000010 10 H 0.000000 11 N -0.000001 12 O -0.000000 13 O -0.000000 14 H -0.000000 15 H 0.000021 16 H 0.000220 17 C 0.022755 18 C 0.014774 19 C 0.007482 20 C -0.009370 21 C 0.020273 22 C -0.054468 23 H -0.000572 24 H -0.000041 25 O -0.000000 26 C -0.000121 27 H -0.000000 28 H -0.000000 29 H 0.000000 30 H -0.000004 31 H 0.000021 32 H -0.000086 33 O 0.000508 34 H -0.000017 35 H 0.002111 36 O 0.231100 37 H 0.501562 Mulliken charges: 1 1 C 0.085768 2 C -0.600452 3 C 0.985793 4 C -0.949427 5 C -0.518557 6 C 0.718295 7 C -0.329735 8 C 0.020665 9 H 0.101588 10 H 0.133768 11 N -0.039739 12 O -0.255792 13 O -0.255882 14 H 0.134949 15 H 0.106194 16 H 0.113845 17 C 0.468985 18 C -0.436531 19 C -0.185378 20 C 0.316077 21 C -0.190676 22 C -0.351093 23 H 0.106878 24 H 0.104480 25 O -0.490864 26 C -0.174940 27 H 0.147139 28 H 0.146303 29 H 0.147102 30 H 0.112085 31 H 0.112471 32 H 0.081696 33 O -0.447464 34 H 0.275966 35 H 0.518924 36 O -0.961532 37 H 0.249092 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167464 2 C 0.032317 3 C 0.985793 4 C -0.843233 5 C -0.383608 6 C 0.718295 7 C -0.195967 8 C 0.122253 11 N -0.039739 12 O -0.255792 13 O -0.255882 17 C 0.468985 18 C -0.324059 19 C -0.073294 20 C 0.316077 21 C -0.086195 22 C -0.244214 25 O -0.490864 26 C 0.265603 33 O -0.171498 36 O -0.712440 Electronic spatial extent (au): = 10722.0648 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0510 Y= 3.1134 Z= -7.1527 Tot= 16.9525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.6780 YY= -126.4793 ZZ= -148.7932 XY= 5.7420 XZ= 8.5703 YZ= 14.7954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0278 YY= 34.1708 ZZ= 11.8570 XY= 5.7420 XZ= 8.5703 YZ= 14.7954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -776.6333 YYY= 20.4885 ZZZ= -54.3642 XYY= -18.7772 XXY= -58.6774 XXZ= -53.4745 XZZ= -12.2362 YZZ= 28.2464 YYZ= -21.8594 XYZ= -14.3291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16321.1639 YYYY= -791.8965 ZZZZ= -917.9287 XXXY= 452.6296 XXXZ= 342.7597 YYYX= 3.4564 YYYZ= 23.9494 ZZZX= 2.2338 ZZZY= 73.9326 XXYY= -2291.9034 XXZZ= -2179.9700 YYZZ= -284.4034 XXYZ= 33.6863 YYXZ= 8.5633 ZZXY= -7.7233 N-N= 1.555665918237D+03 E-N=-5.496094588922D+03 KE= 1.008417541310D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FTS\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\ESSELMAN \31-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCR F=(PCM,Solvent=Water) freq\\C15H16O5N(-1) E1cB TS1 transition state (H 2O)\\-1,1\C,0.0151400149,0.0553278578,0.0648364787\C,0.0507474798,0.01 18792436,1.5784455644\C,1.3448517773,-0.0154129621,2.2428587786\C,2.51 4006929,0.576111799,1.7015309963\C,3.6987456815,0.6165611263,2.4019337 062\C,3.767748583,0.0599315277,3.6856281354\C,2.6345026218,-0.53741322 77,4.2550513923\C,1.4576915587,-0.569625589,3.5438375656\H,0.586113112 8,-1.0364813449,3.9882658008\H,2.69845784,-0.9708021057,5.2428792345\N ,4.9962274487,0.0940054421,4.4114174146\O,5.9913370528,0.6249609221,3. 8886237123\O,5.0388373855,-0.4072258643,5.5482333842\H,4.5801305511,1. 0693407987,1.9706996406\H,2.4870278809,1.0062943465,0.7091402932\H,-0. 6112947033,-0.7675214282,1.9646629223\C,-1.3962744811,0.158045585,-0.4 821136654\C,-2.304050549,-0.8914001527,-0.3500083901\C,-3.6032203989,- 0.8021703419,-0.8449581851\C,-4.0174809691,0.3652040769,-1.4893146084\ C,-3.1191941781,1.4251997271,-1.6332458504\C,-1.8279906313,1.313986620 8,-1.137887087\H,-1.1421354076,2.1449409046,-1.2637480167\H,-3.4452939 652,2.3252297659,-2.1405644763\O,-5.2649420457,0.5599612127,-2.0110185 578\C,-6.219707655,-0.4945902412,-1.8940482033\H,-7.1262505012,-0.1283 90087,-2.3699580862\H,-5.8774699467,-1.3963740915,-2.4080422028\H,-6.4 267200859,-0.7261690554,-0.8462167879\H,-4.2748983138,-1.6402526475,-0 .7233889191\H,-1.9969359142,-1.8070226424,0.1417177715\H,0.5681522977, 0.9325026444,-0.2889039178\O,0.6804085849,-1.1318863731,-0.4517528916\ H,0.6291735942,-1.1045371866,-1.4163099432\H,-0.5190981278,1.106808947 ,1.9829398478\O,-1.1184092066,2.2480479973,2.4154607901\H,-1.844779958 ,2.3803809629,1.7939405386\\Version=ES64L-G16RevC.01\State=1-A\HF=-101 2.4231185\RMSD=2.109e-09\RMSF=2.109e-06\Dipole=-3.9991501,-2.414347,-4 .760447\Quadrupole=-15.7290221,14.4217608,1.3072613,13.6841368,-25.661 3792,-7.2529775\PG=C01 [X(C15H16N1O5)]\\@ The archive entry for this job was punched. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 2 days 11 hours 9 minutes 40.8 seconds. Elapsed time: 0 days 3 hours 43 minutes 29.9 seconds. File lengths (MBytes): RWF= 1529 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 12:27:55 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" --------------------------------------------- C15H16O5N(-1) E1cB TS1 transition state (H2O) --------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0151400149,0.0553278578,0.0648364787 C,0,0.0507474798,0.0118792436,1.5784455644 C,0,1.3448517773,-0.0154129621,2.2428587786 C,0,2.514006929,0.576111799,1.7015309963 C,0,3.6987456815,0.6165611263,2.4019337062 C,0,3.767748583,0.0599315277,3.6856281354 C,0,2.6345026218,-0.5374132277,4.2550513923 C,0,1.4576915587,-0.569625589,3.5438375656 H,0,0.5861131128,-1.0364813449,3.9882658008 H,0,2.69845784,-0.9708021057,5.2428792345 N,0,4.9962274487,0.0940054421,4.4114174146 O,0,5.9913370528,0.6249609221,3.8886237123 O,0,5.0388373855,-0.4072258643,5.5482333842 H,0,4.5801305511,1.0693407987,1.9706996406 H,0,2.4870278809,1.0062943465,0.7091402932 H,0,-0.6112947033,-0.7675214282,1.9646629223 C,0,-1.3962744811,0.158045585,-0.4821136654 C,0,-2.304050549,-0.8914001527,-0.3500083901 C,0,-3.6032203989,-0.8021703419,-0.8449581851 C,0,-4.0174809691,0.3652040769,-1.4893146084 C,0,-3.1191941781,1.4251997271,-1.6332458504 C,0,-1.8279906313,1.3139866208,-1.137887087 H,0,-1.1421354076,2.1449409046,-1.2637480167 H,0,-3.4452939652,2.3252297659,-2.1405644763 O,0,-5.2649420457,0.5599612127,-2.0110185578 C,0,-6.219707655,-0.4945902412,-1.8940482033 H,0,-7.1262505012,-0.128390087,-2.3699580862 H,0,-5.8774699467,-1.3963740915,-2.4080422028 H,0,-6.4267200859,-0.7261690554,-0.8462167879 H,0,-4.2748983138,-1.6402526475,-0.7233889191 H,0,-1.9969359142,-1.8070226424,0.1417177715 H,0,0.5681522977,0.9325026444,-0.2889039178 O,0,0.6804085849,-1.1318863731,-0.4517528916 H,0,0.6291735942,-1.1045371866,-1.4163099432 H,0,-0.5190981278,1.106808947,1.9829398478 O,0,-1.1184092066,2.2480479973,2.4154607901 H,0,-1.844779958,2.3803809629,1.7939405386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5172 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.4557 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.455 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0931 calculate D2E/DX2 analytically ! ! R7 R(2,35) 1.2989 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4177 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4186 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3769 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.082 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4019 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.4273 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3754 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.2432 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.2431 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3939 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.3974 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3931 calculate D2E/DX2 analytically ! ! R24 R(18,31) 1.0837 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3963 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.0809 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3969 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.3661 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3874 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0834 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.4274 calculate D2E/DX2 analytically ! ! R33 R(26,27) 1.0874 calculate D2E/DX2 analytically ! ! R34 R(26,28) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(26,29) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(33,34) 0.9663 calculate D2E/DX2 analytically ! ! R37 R(35,36) 1.3597 calculate D2E/DX2 analytically ! ! R38 R(36,37) 0.9651 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.5861 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 109.4962 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 108.6932 calculate D2E/DX2 analytically ! ! A4 A(17,1,32) 107.3953 calculate D2E/DX2 analytically ! ! A5 A(17,1,33) 110.6371 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.9214 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5411 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 111.0563 calculate D2E/DX2 analytically ! ! A9 A(1,2,35) 106.0633 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 111.344 calculate D2E/DX2 analytically ! ! A11 A(3,2,35) 105.2963 calculate D2E/DX2 analytically ! ! A12 A(16,2,35) 103.0206 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.4576 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 119.7931 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 116.5889 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.8451 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 119.7067 calculate D2E/DX2 analytically ! ! A18 A(5,4,15) 118.4475 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.7914 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 120.7374 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.4705 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.112 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.9265 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 119.9604 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 119.4453 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 119.6271 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 120.9266 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 122.2169 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 118.7038 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.0789 calculate D2E/DX2 analytically ! ! A31 A(6,11,12) 119.0336 calculate D2E/DX2 analytically ! ! A32 A(6,11,13) 119.0059 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 121.9604 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 121.3812 calculate D2E/DX2 analytically ! ! A35 A(1,17,22) 120.8376 calculate D2E/DX2 analytically ! ! A36 A(18,17,22) 117.7812 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 121.6986 calculate D2E/DX2 analytically ! ! A38 A(17,18,31) 119.6405 calculate D2E/DX2 analytically ! ! A39 A(19,18,31) 118.6588 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.6164 calculate D2E/DX2 analytically ! ! A41 A(18,19,30) 119.3331 calculate D2E/DX2 analytically ! ! A42 A(20,19,30) 121.0505 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.4193 calculate D2E/DX2 analytically ! ! A44 A(19,20,25) 124.4961 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 116.084 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 120.0569 calculate D2E/DX2 analytically ! ! A47 A(20,21,24) 119.0182 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 120.9237 calculate D2E/DX2 analytically ! ! A49 A(17,22,21) 121.4253 calculate D2E/DX2 analytically ! ! A50 A(17,22,23) 119.524 calculate D2E/DX2 analytically ! ! A51 A(21,22,23) 119.0506 calculate D2E/DX2 analytically ! ! A52 A(20,25,26) 118.3064 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 105.8418 calculate D2E/DX2 analytically ! ! A54 A(25,26,28) 111.1983 calculate D2E/DX2 analytically ! ! A55 A(25,26,29) 111.2121 calculate D2E/DX2 analytically ! ! A56 A(27,26,28) 109.4569 calculate D2E/DX2 analytically ! ! A57 A(27,26,29) 109.4546 calculate D2E/DX2 analytically ! ! A58 A(28,26,29) 109.595 calculate D2E/DX2 analytically ! ! A59 A(1,33,34) 107.8742 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 104.0033 calculate D2E/DX2 analytically ! ! A61 L(2,35,36,13,-1) 179.837 calculate D2E/DX2 analytically ! ! A62 L(2,35,36,13,-2) 180.456 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -176.8083 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 52.3968 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,35) -58.8316 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,3) -57.4174 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,16) 171.7877 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,35) 60.5594 calculate D2E/DX2 analytically ! ! D7 D(33,1,2,3) 60.2539 calculate D2E/DX2 analytically ! ! D8 D(33,1,2,16) -70.541 calculate D2E/DX2 analytically ! ! D9 D(33,1,2,35) 178.2307 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -67.5513 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) 112.477 calculate D2E/DX2 analytically ! ! D12 D(32,1,17,18) 171.8439 calculate D2E/DX2 analytically ! ! D13 D(32,1,17,22) -8.1278 calculate D2E/DX2 analytically ! ! D14 D(33,1,17,18) 54.2914 calculate D2E/DX2 analytically ! ! D15 D(33,1,17,22) -125.6803 calculate D2E/DX2 analytically ! ! D16 D(2,1,33,34) 178.4402 calculate D2E/DX2 analytically ! ! D17 D(17,1,33,34) 54.3368 calculate D2E/DX2 analytically ! ! D18 D(32,1,33,34) -62.8925 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 29.5506 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -155.2138 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) 160.2159 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,8) -24.5485 calculate D2E/DX2 analytically ! ! D23 D(35,2,3,4) -88.8281 calculate D2E/DX2 analytically ! ! D24 D(35,2,3,8) 86.4076 calculate D2E/DX2 analytically ! ! D25 D(1,2,36,37) 38.0256 calculate D2E/DX2 analytically ! ! D26 D(3,2,36,37) 164.5746 calculate D2E/DX2 analytically ! ! D27 D(16,2,36,37) -78.7409 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 175.151 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) -5.1657 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) -0.2257 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,15) 179.4577 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) -175.3722 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) 4.8377 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) 0.1835 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) -179.6066 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 0.1133 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) 179.8094 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,6) -179.5738 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,14) 0.1222 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 0.0519 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) 179.6707 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,7) -179.648 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,11) -0.0292 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) -0.0933 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) 179.5537 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) -179.712 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) -0.065 calculate D2E/DX2 analytically ! ! D48 D(5,6,11,12) 0.1964 calculate D2E/DX2 analytically ! ! D49 D(5,6,11,13) -179.8669 calculate D2E/DX2 analytically ! ! D50 D(7,6,11,12) 179.8157 calculate D2E/DX2 analytically ! ! D51 D(7,6,11,13) -0.2475 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,3) -0.0292 calculate D2E/DX2 analytically ! ! D53 D(6,7,8,9) 179.7602 calculate D2E/DX2 analytically ! ! D54 D(10,7,8,3) -179.6715 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,9) 0.1179 calculate D2E/DX2 analytically ! ! D56 D(1,17,18,19) 179.7388 calculate D2E/DX2 analytically ! ! D57 D(1,17,18,31) -0.7835 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) -0.2887 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,31) 179.189 calculate D2E/DX2 analytically ! ! D60 D(1,17,22,21) -179.4726 calculate D2E/DX2 analytically ! ! D61 D(1,17,22,23) 0.4767 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) 0.5547 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) -179.4959 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) -0.1268 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,30) 179.8591 calculate D2E/DX2 analytically ! ! D66 D(31,18,19,20) -179.6094 calculate D2E/DX2 analytically ! ! D67 D(31,18,19,30) 0.3765 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) 0.2877 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) -179.9936 calculate D2E/DX2 analytically ! ! D70 D(30,19,20,21) -179.698 calculate D2E/DX2 analytically ! ! D71 D(30,19,20,25) 0.0207 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) -0.0283 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) 179.5654 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) -179.7701 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) -0.1765 calculate D2E/DX2 analytically ! ! D76 D(19,20,25,26) 0.0816 calculate D2E/DX2 analytically ! ! D77 D(21,20,25,26) 179.8088 calculate D2E/DX2 analytically ! ! D78 D(20,21,22,17) -0.4035 calculate D2E/DX2 analytically ! ! D79 D(20,21,22,23) 179.6469 calculate D2E/DX2 analytically ! ! D80 D(24,21,22,17) -179.9893 calculate D2E/DX2 analytically ! ! D81 D(24,21,22,23) 0.0611 calculate D2E/DX2 analytically ! ! D82 D(20,25,26,27) -179.9801 calculate D2E/DX2 analytically ! ! D83 D(20,25,26,28) -61.2012 calculate D2E/DX2 analytically ! ! D84 D(20,25,26,29) 61.2363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015140 0.055328 0.064836 2 6 0 0.050747 0.011879 1.578446 3 6 0 1.344852 -0.015413 2.242859 4 6 0 2.514007 0.576112 1.701531 5 6 0 3.698746 0.616561 2.401934 6 6 0 3.767749 0.059932 3.685628 7 6 0 2.634503 -0.537413 4.255051 8 6 0 1.457692 -0.569626 3.543838 9 1 0 0.586113 -1.036481 3.988266 10 1 0 2.698458 -0.970802 5.242879 11 7 0 4.996227 0.094005 4.411417 12 8 0 5.991337 0.624961 3.888624 13 8 0 5.038837 -0.407226 5.548233 14 1 0 4.580131 1.069341 1.970700 15 1 0 2.487028 1.006294 0.709140 16 1 0 -0.611295 -0.767521 1.964663 17 6 0 -1.396274 0.158046 -0.482114 18 6 0 -2.304051 -0.891400 -0.350008 19 6 0 -3.603220 -0.802170 -0.844958 20 6 0 -4.017481 0.365204 -1.489315 21 6 0 -3.119194 1.425200 -1.633246 22 6 0 -1.827991 1.313987 -1.137887 23 1 0 -1.142135 2.144941 -1.263748 24 1 0 -3.445294 2.325230 -2.140564 25 8 0 -5.264942 0.559961 -2.011019 26 6 0 -6.219708 -0.494590 -1.894048 27 1 0 -7.126251 -0.128390 -2.369958 28 1 0 -5.877470 -1.396374 -2.408042 29 1 0 -6.426720 -0.726169 -0.846217 30 1 0 -4.274898 -1.640253 -0.723389 31 1 0 -1.996936 -1.807023 0.141718 32 1 0 0.568152 0.932503 -0.288904 33 8 0 0.680409 -1.131886 -0.451753 34 1 0 0.629174 -1.104537 -1.416310 35 1 0 -0.519098 1.106809 1.982940 36 8 0 -1.118409 2.248048 2.415461 37 1 0 -1.844780 2.380381 1.793941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514651 0.000000 3 C 2.552826 1.454956 0.000000 4 C 3.032214 2.530050 1.417696 0.000000 5 C 4.398404 3.788359 2.442440 1.376883 0.000000 6 C 5.214616 4.273011 2.820938 2.403113 1.400882 7 C 4.976977 3.760549 2.446345 2.788355 2.428645 8 C 3.817718 2.486042 1.418602 2.413008 2.780882 9 H 4.112342 2.681960 2.159794 3.397998 3.864904 10 H 5.921593 4.626457 3.427118 3.868864 3.404595 11 N 6.611013 5.700022 4.248195 3.706390 2.448377 12 O 7.117637 6.403389 4.970759 4.108234 2.732452 13 O 7.451116 6.388733 4.972379 4.705193 3.569760 14 H 5.049720 4.667697 3.423126 2.141166 1.080653 15 H 2.725747 2.771284 2.168120 1.081954 2.117947 16 H 2.163063 1.093128 2.114136 3.412052 4.547894 17 C 1.517167 2.522130 3.869023 4.498153 5.872580 18 C 2.539101 3.174889 4.561228 5.438390 6.773529 19 C 3.828258 4.459489 5.885322 6.767920 8.116269 20 C 4.332833 5.107492 6.544356 7.272298 8.645528 21 C 3.818911 4.728738 6.085003 6.601109 7.963722 22 C 2.535330 3.550155 4.823243 5.240200 6.600117 23 H 2.733296 3.748464 4.811291 4.962004 6.261573 24 H 4.689440 5.604010 6.902065 7.303039 8.636616 25 O 5.695884 6.437484 7.881364 8.619474 9.991249 26 C 6.558427 7.185634 8.635171 9.505386 10.865810 27 H 7.547280 8.192611 9.646264 10.488466 11.853541 28 H 6.553275 7.281416 8.700567 9.549669 10.903746 29 H 6.552734 6.955666 8.393145 9.387415 10.718137 30 H 4.679821 5.170995 6.558988 7.541999 8.856627 31 H 2.742756 3.092830 4.334998 5.334881 6.589622 32 H 1.095623 2.145285 2.812762 2.806278 4.140174 33 O 1.455653 2.413789 2.991476 3.303933 4.506768 34 H 1.978919 3.248003 3.884315 4.012245 5.192633 35 H 2.251698 1.298927 2.191175 3.092015 4.266861 36 O 3.408576 2.658566 3.349732 4.061959 5.085953 37 H 3.443105 3.041260 4.014363 4.718363 5.849051 6 7 8 9 10 6 C 0.000000 7 C 1.401895 0.000000 8 C 2.398502 1.375408 0.000000 9 H 3.378833 2.125122 1.084029 0.000000 10 H 2.151935 1.080611 2.141772 2.457716 0.000000 11 N 1.427267 2.449670 3.703287 4.572326 2.665500 12 O 2.303218 3.571235 4.701048 5.655684 3.901733 13 O 2.302868 2.733147 4.107138 4.759854 2.426569 14 H 2.149384 3.403732 3.861424 4.945426 4.290692 15 H 3.375697 3.870177 3.402729 4.305702 4.950596 16 H 4.777282 3.979200 2.610299 2.366663 4.662884 17 C 6.636779 6.258719 4.988277 5.033989 7.128581 18 C 7.352424 6.761745 5.423678 5.214855 7.504118 19 C 8.694861 8.061599 6.702868 6.400427 8.763638 20 C 9.353236 8.835233 7.495601 7.291206 9.602665 21 C 8.808198 8.463387 7.192316 7.168722 9.320247 22 C 7.493414 7.240533 6.021814 6.134333 8.150041 23 H 7.276713 7.205218 6.102528 6.379023 8.172772 24 H 9.544846 9.276991 8.045613 8.069443 10.155036 25 O 10.690712 10.142440 8.793531 8.530820 10.880166 26 C 11.453801 10.780088 9.408437 9.011907 11.432243 27 H 12.465344 11.803828 10.433203 10.036543 12.457522 28 H 11.501473 10.843814 9.482246 9.100560 11.500619 29 H 11.184041 10.400208 9.025576 8.523400 10.972958 30 H 9.328142 8.587255 7.226206 6.796592 9.201751 31 H 7.019716 6.323104 5.004001 4.697000 6.983397 32 H 5.176456 5.203651 4.211600 4.708652 6.225865 33 O 5.298115 5.130876 4.109142 4.442045 6.043782 34 H 6.102165 6.042128 5.057236 5.405176 6.974570 35 H 4.729921 4.220326 3.025646 3.136322 5.029547 36 O 5.502337 5.022672 3.981057 4.020851 5.737923 37 H 6.361088 5.885114 4.761407 4.732785 6.615634 11 12 13 14 15 11 N 0.000000 12 O 1.243169 0.000000 13 O 1.243141 2.174159 0.000000 14 H 2.661112 2.422274 3.897359 0.000000 15 H 4.564560 4.747074 5.650362 2.444706 0.000000 16 H 6.178442 7.016793 6.700432 5.506814 3.784490 17 C 8.050766 8.596404 8.837154 6.524122 4.149536 18 C 8.771332 9.438157 9.430890 7.524768 5.260938 19 C 10.118454 10.793472 10.757046 8.854248 6.540404 20 C 10.776786 11.365128 11.495244 9.294430 6.895856 21 C 10.206375 10.683314 11.022019 8.508505 6.090319 22 C 8.879926 9.321076 9.737562 7.126512 4.703782 23 H 8.607749 8.929933 9.545736 6.660548 4.284814 24 H 10.916323 11.326607 11.771339 9.104240 6.712142 25 O 12.114306 12.708809 12.815834 10.631980 8.227485 26 C 12.880316 13.557371 13.496297 11.576643 9.210673 27 H 13.892120 14.553642 14.517743 12.542537 10.157927 28 H 12.921438 13.586846 13.544242 11.602351 9.244158 29 H 12.601553 13.358608 13.132011 11.502593 9.212788 30 H 10.739072 11.480307 11.295985 9.644249 7.401351 31 H 8.411217 9.152396 8.982870 7.407864 5.323782 32 H 6.511831 6.852536 7.473558 4.606572 2.164167 33 O 6.616610 7.080349 7.451233 5.091317 3.030406 34 H 7.380384 7.738623 8.272620 5.639826 3.524879 35 H 6.110817 6.800704 6.774531 5.099381 3.266414 36 O 6.783253 7.439967 7.401110 5.836139 4.177638 37 H 7.673205 8.299032 8.321638 6.559691 4.672201 16 17 18 19 20 16 H 0.000000 17 C 2.731224 0.000000 18 C 2.870274 1.393860 0.000000 19 C 4.104484 2.433985 1.393119 0.000000 20 C 4.981479 2.815687 2.410999 1.396270 0.000000 21 C 4.903319 2.428835 2.770883 2.411816 1.396863 22 C 3.929229 1.397361 2.389794 2.777655 2.411961 23 H 4.380281 2.150184 3.377030 3.862355 3.389094 24 H 5.869374 3.412569 3.854249 3.388830 2.143181 25 O 6.262962 4.179196 3.692192 2.444671 1.366113 26 C 6.813108 5.068037 4.227752 2.835701 2.398512 27 H 7.851247 6.039754 5.283559 3.897608 3.268580 28 H 6.873762 5.119232 4.154495 2.822857 2.721539 29 H 6.459251 5.120526 4.155710 2.824523 2.721967 30 H 4.627016 3.402729 2.141129 1.080885 2.162120 31 H 2.514695 2.147429 1.083734 2.136213 3.385475 32 H 3.059369 2.120398 3.402926 4.551773 4.773976 33 O 2.764114 2.444884 2.995861 4.314255 5.038649 34 H 3.617087 2.563060 3.128295 4.281475 4.874102 35 H 1.876686 2.783178 3.552681 4.599241 4.984497 36 O 3.090961 3.583470 4.348528 5.109643 5.215073 37 H 3.385251 3.212531 3.938527 4.492720 4.422819 21 22 23 24 25 21 C 0.000000 22 C 1.387428 0.000000 23 H 2.136192 1.084769 0.000000 24 H 1.083405 2.154912 2.471002 0.000000 25 O 2.344266 3.625403 4.479744 2.538518 0.000000 26 C 3.656063 4.809356 5.757269 3.963525 1.427354 27 H 4.360377 5.627611 6.496258 4.429708 2.016714 28 H 4.021153 5.035636 6.022766 4.453915 2.088077 29 H 4.023373 5.039407 6.028635 4.458169 2.088210 30 H 3.400072 3.858328 4.943064 4.292049 2.734798 31 H 3.854507 3.377370 4.280658 4.937820 4.573483 32 H 3.955569 2.570565 2.312015 4.634230 6.093394 33 O 4.729862 3.570034 3.836483 5.641379 6.375018 34 H 4.527349 3.458964 3.704041 5.374861 6.153441 35 H 4.465274 3.390528 3.465094 5.201006 6.226860 36 O 4.590452 3.741959 3.680730 5.116416 6.295799 37 H 3.779168 3.119790 3.146204 4.247943 5.430391 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092946 1.780081 0.000000 29 H 1.092901 1.780020 1.786099 0.000000 30 H 2.542689 3.623138 2.337898 2.341148 0.000000 31 H 4.868123 5.952831 4.661379 4.665538 2.442403 32 H 7.119559 8.041151 7.173595 7.210411 5.501180 33 O 7.077992 8.101262 6.848561 7.129620 4.988716 34 H 6.892564 7.874574 6.588256 7.088992 4.981672 35 H 7.077603 8.007990 7.366057 6.801760 5.382992 36 O 7.219223 8.040015 7.693936 6.903816 5.910557 37 H 6.403648 7.178155 6.941407 6.133128 5.329908 31 32 33 34 35 31 H 0.000000 32 H 3.777580 0.000000 33 O 2.824215 2.073843 0.000000 34 H 3.133271 2.329012 0.966304 0.000000 35 H 3.750269 2.524633 3.518281 4.214674 0.000000 36 O 4.731312 3.448005 4.783369 5.382968 1.359660 37 H 4.504147 3.500976 4.873986 5.345167 1.848009 36 37 36 O 0.000000 37 H 0.965098 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -0.672827 0.856066 -0.315138 2 6 0 0.177945 -0.372085 -0.066136 3 6 0 1.625750 -0.236164 -0.113901 4 6 0 2.309965 0.959714 0.220144 5 6 0 3.684836 1.023708 0.258123 6 6 0 4.443171 -0.115454 -0.041388 7 6 0 3.804407 -1.316606 -0.379803 8 6 0 2.430271 -1.365694 -0.412795 9 1 0 1.942573 -2.296490 -0.679047 10 1 0 4.397123 -2.188613 -0.616468 11 7 0 5.868609 -0.050500 -0.009762 12 8 0 6.417111 1.024317 0.289211 13 8 0 6.524700 -1.070998 -0.280920 14 1 0 4.188039 1.945713 0.512100 15 1 0 1.745872 1.854299 0.448485 16 1 0 -0.162719 -1.215382 -0.672540 17 6 0 -2.156139 0.579166 -0.157316 18 6 0 -2.838865 -0.247904 -1.047646 19 6 0 -4.199562 -0.510941 -0.905895 20 6 0 -4.906359 0.061647 0.153422 21 6 0 -4.238103 0.895756 1.052822 22 6 0 -2.883701 1.149246 0.890673 23 1 0 -2.382307 1.804067 1.595327 24 1 0 -4.794380 1.342267 1.868268 25 8 0 -6.238959 -0.128166 0.386684 26 6 0 -6.969332 -0.968905 -0.506093 27 1 0 -7.992021 -0.976689 -0.136687 28 1 0 -6.953117 -0.572513 -1.524494 29 1 0 -6.573405 -1.987564 -0.502927 30 1 0 -4.691311 -1.156368 -1.619981 31 1 0 -2.306867 -0.695265 -1.879106 32 1 0 -0.406962 1.637309 0.405531 33 8 0 -0.384280 1.360752 -1.649663 34 1 0 -0.950423 2.128209 -1.805343 35 1 0 -0.090440 -0.755599 1.145515 36 8 0 -0.368765 -1.167098 2.411168 37 1 0 -1.317106 -1.013618 2.503401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643174 0.0967069 0.0961408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.6659182369 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 8.95D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237347/Gau-279590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25230000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2580 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2836 878. Error on total polarization charges = 0.02435 SCF Done: E(RB3LYP) = -1012.42311853 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 660 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 660 NOA= 77 NOB= 77 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.12444984D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95613779D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 1.11D+03 2.90D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 1.83D+02 4.76D+00. 111 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 1.88D+00 1.38D-01. 111 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.32D-02 1.08D-02. 111 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 4.99D-05 5.76D-04. 109 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 1.02D-07 4.04D-05. 47 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 1.46D-10 1.92D-06. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 2.05D-13 4.88D-08. 2 vectors produced by pass 8 Test12= 4.49D-14 1.00D-09 XBig12= 2.80D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.42D-15 Solved reduced A of dimension 716 with 114 vectors. Isotropic polarizability for W= 0.000000 388.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15994 -19.14916 -19.14910 -19.12182 -19.03918 Alpha occ. eigenvalues -- -14.54324 -10.23749 -10.22254 -10.22089 -10.22026 Alpha occ. eigenvalues -- -10.19597 -10.19024 -10.18979 -10.17711 -10.17673 Alpha occ. eigenvalues -- -10.17654 -10.17652 -10.17526 -10.17453 -10.17299 Alpha occ. eigenvalues -- -10.13949 -1.21728 -1.07159 -1.04144 -1.01670 Alpha occ. eigenvalues -- -0.88941 -0.88256 -0.86233 -0.81654 -0.77854 Alpha occ. eigenvalues -- -0.76261 -0.75671 -0.74293 -0.70877 -0.67468 Alpha occ. eigenvalues -- -0.62904 -0.62027 -0.61081 -0.58690 -0.56927 Alpha occ. eigenvalues -- -0.55783 -0.54045 -0.52918 -0.51790 -0.51570 Alpha occ. eigenvalues -- -0.50034 -0.47656 -0.47296 -0.47142 -0.45995 Alpha occ. eigenvalues -- -0.45183 -0.44425 -0.43476 -0.42879 -0.42027 Alpha occ. eigenvalues -- -0.41678 -0.40476 -0.39385 -0.38301 -0.38121 Alpha occ. eigenvalues -- -0.36932 -0.36337 -0.35068 -0.34162 -0.33724 Alpha occ. eigenvalues -- -0.32703 -0.32244 -0.31875 -0.31577 -0.29296 Alpha occ. eigenvalues -- -0.28451 -0.27241 -0.27048 -0.26264 -0.23962 Alpha occ. eigenvalues -- -0.22719 -0.19138 Alpha virt. eigenvalues -- -0.09576 -0.02094 -0.02059 -0.00879 0.00052 Alpha virt. eigenvalues -- 0.00412 0.01031 0.01578 0.02225 0.02472 Alpha virt. eigenvalues -- 0.03002 0.03787 0.03904 0.04295 0.04646 Alpha virt. eigenvalues -- 0.05107 0.05973 0.06087 0.06427 0.06940 Alpha virt. eigenvalues -- 0.07554 0.08349 0.08619 0.09146 0.09622 Alpha virt. eigenvalues -- 0.09866 0.10730 0.11049 0.11618 0.11837 Alpha virt. eigenvalues -- 0.12076 0.12338 0.12937 0.12987 0.13149 Alpha virt. eigenvalues -- 0.13822 0.14060 0.14309 0.14515 0.14692 Alpha virt. eigenvalues -- 0.15115 0.15225 0.15737 0.16131 0.16201 Alpha virt. eigenvalues -- 0.16738 0.17118 0.17649 0.18024 0.18103 Alpha virt. eigenvalues -- 0.18507 0.18808 0.19056 0.19260 0.19647 Alpha virt. eigenvalues -- 0.19947 0.20203 0.20474 0.20693 0.21036 Alpha virt. eigenvalues -- 0.21211 0.21569 0.21640 0.21878 0.22196 Alpha virt. eigenvalues -- 0.22491 0.22714 0.22938 0.23201 0.23431 Alpha virt. eigenvalues -- 0.23496 0.24054 0.24669 0.24740 0.25012 Alpha virt. eigenvalues -- 0.25377 0.25633 0.26051 0.27040 0.27128 Alpha virt. eigenvalues -- 0.27397 0.27643 0.27815 0.27994 0.28572 Alpha virt. eigenvalues -- 0.28811 0.29018 0.29395 0.29534 0.30192 Alpha virt. eigenvalues -- 0.30513 0.30968 0.31114 0.31387 0.31938 Alpha virt. eigenvalues -- 0.32312 0.32658 0.32934 0.33332 0.33501 Alpha virt. eigenvalues -- 0.34140 0.34515 0.34823 0.35806 0.36541 Alpha virt. eigenvalues -- 0.36875 0.37132 0.38103 0.38311 0.39283 Alpha virt. eigenvalues -- 0.39618 0.39997 0.40907 0.41647 0.41982 Alpha virt. eigenvalues -- 0.42796 0.43401 0.44134 0.44192 0.44766 Alpha virt. eigenvalues -- 0.45893 0.47814 0.48411 0.48994 0.50283 Alpha virt. eigenvalues -- 0.50483 0.50998 0.51872 0.52178 0.52743 Alpha virt. eigenvalues -- 0.53117 0.53288 0.53872 0.54026 0.54505 Alpha virt. eigenvalues -- 0.54967 0.55515 0.55937 0.56803 0.57477 Alpha virt. eigenvalues -- 0.58476 0.59545 0.59740 0.60016 0.60737 Alpha virt. eigenvalues -- 0.61034 0.61652 0.62016 0.62469 0.62701 Alpha virt. eigenvalues -- 0.62878 0.63236 0.63798 0.64259 0.64856 Alpha virt. eigenvalues -- 0.65292 0.65491 0.66443 0.66581 0.67022 Alpha virt. eigenvalues -- 0.67495 0.68091 0.68385 0.68817 0.69389 Alpha virt. eigenvalues -- 0.69856 0.70376 0.71185 0.71397 0.72217 Alpha virt. eigenvalues -- 0.72436 0.73060 0.73657 0.74387 0.74587 Alpha virt. eigenvalues -- 0.74848 0.76157 0.76760 0.77272 0.77439 Alpha virt. eigenvalues -- 0.78475 0.78731 0.79190 0.80331 0.80491 Alpha virt. eigenvalues -- 0.80876 0.82029 0.82773 0.82992 0.83293 Alpha virt. eigenvalues -- 0.84011 0.84144 0.84286 0.84865 0.85278 Alpha virt. eigenvalues -- 0.85548 0.86403 0.87267 0.87676 0.88074 Alpha virt. eigenvalues -- 0.88925 0.89225 0.90257 0.91207 0.92327 Alpha virt. eigenvalues -- 0.93658 0.95055 0.96440 0.97296 0.97844 Alpha virt. eigenvalues -- 0.98416 0.99367 1.00457 1.01628 1.02854 Alpha virt. eigenvalues -- 1.03201 1.04256 1.05088 1.05466 1.06208 Alpha virt. eigenvalues -- 1.06936 1.07826 1.08282 1.08815 1.09451 Alpha virt. eigenvalues -- 1.10563 1.11002 1.11559 1.12878 1.13625 Alpha virt. eigenvalues -- 1.13881 1.15211 1.15519 1.15894 1.16410 Alpha virt. eigenvalues -- 1.16982 1.17311 1.17537 1.18640 1.18889 Alpha virt. eigenvalues -- 1.19487 1.20093 1.20569 1.21736 1.22514 Alpha virt. eigenvalues -- 1.23384 1.23617 1.24075 1.25553 1.25829 Alpha virt. eigenvalues -- 1.27579 1.28206 1.28781 1.30057 1.31100 Alpha virt. eigenvalues -- 1.31237 1.32171 1.32681 1.33392 1.33742 Alpha virt. eigenvalues -- 1.34938 1.35454 1.35876 1.36324 1.37618 Alpha virt. eigenvalues -- 1.38252 1.38873 1.39814 1.40689 1.40986 Alpha virt. eigenvalues -- 1.41835 1.42598 1.43280 1.44406 1.44853 Alpha virt. eigenvalues -- 1.47990 1.48576 1.49704 1.50800 1.52436 Alpha virt. eigenvalues -- 1.53050 1.53161 1.53257 1.54212 1.56208 Alpha virt. eigenvalues -- 1.56816 1.57673 1.58211 1.60464 1.61675 Alpha virt. eigenvalues -- 1.62604 1.64217 1.64591 1.65422 1.66237 Alpha virt. eigenvalues -- 1.67633 1.68085 1.68729 1.69316 1.70806 Alpha virt. eigenvalues -- 1.71675 1.72885 1.74670 1.75200 1.75580 Alpha virt. eigenvalues -- 1.76309 1.77540 1.78216 1.78910 1.79440 Alpha virt. eigenvalues -- 1.81622 1.82398 1.83253 1.83846 1.84748 Alpha virt. eigenvalues -- 1.85602 1.86342 1.86786 1.89885 1.90662 Alpha virt. eigenvalues -- 1.91109 1.93007 1.93490 1.94199 1.95818 Alpha virt. eigenvalues -- 1.99075 1.99600 2.00673 2.01241 2.02143 Alpha virt. eigenvalues -- 2.04320 2.06786 2.07291 2.11826 2.12770 Alpha virt. eigenvalues -- 2.13812 2.14756 2.17811 2.19203 2.19667 Alpha virt. eigenvalues -- 2.20414 2.22777 2.24213 2.25073 2.25513 Alpha virt. eigenvalues -- 2.28753 2.29871 2.32212 2.32738 2.35249 Alpha virt. eigenvalues -- 2.36589 2.37480 2.38704 2.39328 2.39561 Alpha virt. eigenvalues -- 2.42274 2.45234 2.45725 2.47506 2.49999 Alpha virt. eigenvalues -- 2.53238 2.53815 2.56421 2.58025 2.58771 Alpha virt. eigenvalues -- 2.59612 2.61863 2.63664 2.63991 2.64098 Alpha virt. eigenvalues -- 2.66710 2.67638 2.69222 2.69702 2.72180 Alpha virt. eigenvalues -- 2.73476 2.75234 2.76649 2.77999 2.78252 Alpha virt. eigenvalues -- 2.79604 2.80959 2.82270 2.82562 2.84058 Alpha virt. eigenvalues -- 2.84397 2.84634 2.85515 2.87516 2.89016 Alpha virt. eigenvalues -- 2.90415 2.91230 2.93080 2.94290 2.95403 Alpha virt. eigenvalues -- 2.97275 2.97876 2.99947 3.01675 3.03321 Alpha virt. eigenvalues -- 3.03851 3.05378 3.07181 3.07569 3.10450 Alpha virt. eigenvalues -- 3.11124 3.12135 3.12968 3.14027 3.14122 Alpha virt. eigenvalues -- 3.15400 3.16101 3.16589 3.18148 3.19480 Alpha virt. eigenvalues -- 3.20394 3.22443 3.24158 3.26340 3.28209 Alpha virt. eigenvalues -- 3.29020 3.29904 3.31913 3.32392 3.33321 Alpha virt. eigenvalues -- 3.34577 3.36244 3.36534 3.37283 3.38695 Alpha virt. eigenvalues -- 3.38883 3.39614 3.40567 3.41542 3.43116 Alpha virt. eigenvalues -- 3.44211 3.45721 3.46767 3.48028 3.48679 Alpha virt. eigenvalues -- 3.49354 3.49939 3.51999 3.53008 3.53535 Alpha virt. eigenvalues -- 3.55719 3.56665 3.57053 3.58305 3.58499 Alpha virt. eigenvalues -- 3.59610 3.60160 3.60855 3.60890 3.61992 Alpha virt. eigenvalues -- 3.62152 3.63163 3.63453 3.65126 3.67053 Alpha virt. eigenvalues -- 3.67876 3.69098 3.69340 3.71725 3.73115 Alpha virt. eigenvalues -- 3.73579 3.75714 3.77095 3.78424 3.78561 Alpha virt. eigenvalues -- 3.79868 3.81210 3.81835 3.82094 3.82842 Alpha virt. eigenvalues -- 3.82995 3.84419 3.85543 3.87447 3.90342 Alpha virt. eigenvalues -- 3.92227 3.94091 3.94369 3.95632 3.96677 Alpha virt. eigenvalues -- 3.98058 3.99260 4.00967 4.03199 4.04468 Alpha virt. eigenvalues -- 4.06436 4.09221 4.10463 4.11495 4.13734 Alpha virt. eigenvalues -- 4.16496 4.17660 4.18282 4.20639 4.24858 Alpha virt. eigenvalues -- 4.25528 4.32409 4.35755 4.41336 4.48422 Alpha virt. eigenvalues -- 4.52646 4.56222 4.57052 4.67271 4.69514 Alpha virt. eigenvalues -- 4.73826 4.79457 4.82895 4.84583 4.85982 Alpha virt. eigenvalues -- 4.88226 4.94990 5.01513 5.02608 5.03872 Alpha virt. eigenvalues -- 5.05852 5.07081 5.08946 5.14529 5.18780 Alpha virt. eigenvalues -- 5.26473 5.27320 5.29366 5.47792 5.49683 Alpha virt. eigenvalues -- 5.51042 5.54401 5.74008 5.80635 5.88887 Alpha virt. eigenvalues -- 6.00611 6.31120 6.73471 6.75045 6.81797 Alpha virt. eigenvalues -- 6.85132 6.87019 6.89289 6.92442 6.92539 Alpha virt. eigenvalues -- 6.96348 6.96402 6.98112 7.01510 7.03246 Alpha virt. eigenvalues -- 7.04052 7.05599 7.08031 7.09414 7.16642 Alpha virt. eigenvalues -- 7.20279 7.27144 7.30015 7.30845 7.38433 Alpha virt. eigenvalues -- 7.44498 7.51740 23.69882 23.73110 23.93576 Alpha virt. eigenvalues -- 23.96536 23.99485 24.03798 24.05935 24.06692 Alpha virt. eigenvalues -- 24.07796 24.11524 24.14109 24.15663 24.17016 Alpha virt. eigenvalues -- 24.19810 24.21364 35.56311 49.95170 50.01989 Alpha virt. eigenvalues -- 50.02813 50.04849 50.06809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.934627 1.057546 -0.961840 0.632834 -0.216546 -0.087622 2 C 1.057546 8.532827 -1.205678 1.235941 -1.036365 -0.484918 3 C -0.961840 -1.205678 10.529695 -1.613949 0.962660 -1.802854 4 C 0.632834 1.235941 -1.613949 16.679149 -4.617774 -1.232406 5 C -0.216546 -1.036365 0.962660 -4.617774 12.250082 0.184351 6 C -0.087622 -0.484918 -1.802854 -1.232406 0.184351 10.109403 7 C -0.016347 -0.113954 -1.090081 -0.247192 -2.225435 0.623242 8 C -0.387223 -1.101661 0.588532 -4.747024 0.947950 -1.080660 9 H 0.001194 -0.017168 -0.037936 0.015736 0.008501 0.018916 10 H 0.000310 0.004012 0.005539 -0.004924 -0.005330 -0.088240 11 N 0.000189 0.008330 -0.016310 -0.026907 -0.000030 0.062846 12 O 0.000854 0.001996 0.046579 0.093240 0.194527 -0.461856 13 O 0.000522 0.002177 0.036309 0.053369 0.022091 -0.439416 14 H 0.000876 0.000515 0.026532 -0.006631 0.452494 -0.110488 15 H -0.003404 0.018647 -0.079085 0.428083 -0.050271 0.019320 16 H -0.054865 0.411273 -0.152838 0.027682 -0.009184 0.003978 17 C 0.324306 -0.067071 -0.362354 0.442405 -0.141262 0.054278 18 C -2.929571 -0.623128 0.665312 0.291384 -0.030743 0.035935 19 C 0.463794 -0.061850 0.336318 0.058192 0.042752 0.000324 20 C -0.772774 -0.203195 -0.041622 -0.040076 -0.018338 0.000238 21 C 0.642317 0.072669 0.296604 -0.093631 0.043803 -0.002524 22 C -0.449106 0.129840 -0.937090 -0.546546 -0.201108 -0.040160 23 H 0.011636 -0.011024 0.006225 -0.000128 0.002283 0.000060 24 H 0.007101 -0.000510 -0.000260 0.000002 0.000000 -0.000000 25 O 0.001275 -0.000941 -0.000376 -0.000043 -0.000001 -0.000001 26 C 0.000352 -0.001928 -0.001098 0.000026 -0.000030 -0.000002 27 H -0.000062 -0.000009 0.000000 -0.000000 0.000000 0.000000 28 H -0.000284 0.000109 -0.000004 -0.000002 -0.000000 -0.000000 29 H -0.000106 -0.000200 0.000026 -0.000000 0.000000 0.000000 30 H 0.006842 -0.000487 -0.000341 0.000056 0.000004 0.000000 31 H 0.003153 -0.001590 -0.004480 -0.001117 0.000450 -0.000002 32 H 0.380501 -0.082973 0.060226 -0.067838 0.021500 -0.002418 33 O 0.238074 -0.047205 -0.129648 0.176694 -0.030169 0.005508 34 H 0.030996 -0.024147 0.000229 -0.008640 0.006715 0.000827 35 H -0.048060 0.237877 0.041791 0.024770 -0.001716 0.006058 36 O 0.132130 -0.052176 -0.162632 0.042498 -0.036605 -0.010352 37 H -0.029386 0.024871 0.012104 0.002193 -0.000699 0.000341 7 8 9 10 11 12 1 C -0.016347 -0.387223 0.001194 0.000310 0.000189 0.000854 2 C -0.113954 -1.101661 -0.017168 0.004012 0.008330 0.001996 3 C -1.090081 0.588532 -0.037936 0.005539 -0.016310 0.046579 4 C -0.247192 -4.747024 0.015736 -0.004924 -0.026907 0.093240 5 C -2.225435 0.947950 0.008501 -0.005330 -0.000030 0.194527 6 C 0.623242 -1.080660 0.018916 -0.088240 0.062846 -0.461856 7 C 8.358137 0.459387 -0.031717 0.434216 -0.113412 0.064792 8 C 0.459387 10.795386 0.382436 0.007006 0.101172 0.002403 9 H -0.031717 0.382436 0.559998 -0.006354 -0.000324 0.000049 10 H 0.434216 0.007006 -0.006354 0.527640 -0.008461 -0.000179 11 N -0.113412 0.101172 -0.000324 -0.008461 6.249909 0.391753 12 O 0.064792 0.002403 0.000049 -0.000179 0.391753 7.996849 13 O 0.196388 0.067226 0.000083 0.001423 0.399964 -0.075817 14 H -0.007204 -0.004724 0.000085 -0.000342 -0.008042 0.000632 15 H 0.006066 0.003566 -0.000423 0.000083 -0.000418 0.000124 16 H 0.033785 0.029582 0.005978 -0.000085 -0.000052 0.000003 17 C 0.031172 0.004242 -0.000525 -0.000004 -0.000166 -0.000174 18 C -0.061667 -0.381540 0.000637 -0.000089 -0.000480 -0.000021 19 C -0.030730 -0.099304 0.000236 -0.000004 -0.000024 0.000001 20 C 0.001857 0.017653 -0.000054 0.000000 -0.000003 -0.000000 21 C 0.001256 0.036695 0.000009 -0.000001 0.000002 0.000001 22 C 0.071935 0.391800 -0.001264 0.000027 0.000242 0.000017 23 H -0.000259 0.000162 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 25 O -0.000001 -0.000005 0.000000 -0.000000 0.000000 0.000000 26 C -0.000002 -0.000040 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000003 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000004 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000006 0.000030 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000261 0.001570 0.000001 0.000000 -0.000000 0.000000 32 H 0.005378 0.053641 0.000032 -0.000001 -0.000015 -0.000003 33 O -0.006349 -0.122252 0.000129 -0.000016 -0.000000 0.000013 34 H 0.000690 0.018107 -0.000009 0.000000 -0.000004 0.000000 35 H -0.005487 -0.061511 0.000366 -0.000001 -0.000034 -0.000001 36 O -0.010474 0.053375 -0.000212 0.000006 0.000014 0.000012 37 H 0.001998 0.003331 0.000010 0.000000 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000522 0.000876 -0.003404 -0.054865 0.324306 -2.929571 2 C 0.002177 0.000515 0.018647 0.411273 -0.067071 -0.623128 3 C 0.036309 0.026532 -0.079085 -0.152838 -0.362354 0.665312 4 C 0.053369 -0.006631 0.428083 0.027682 0.442405 0.291384 5 C 0.022091 0.452494 -0.050271 -0.009184 -0.141262 -0.030743 6 C -0.439416 -0.110488 0.019320 0.003978 0.054278 0.035935 7 C 0.196388 -0.007204 0.006066 0.033785 0.031172 -0.061667 8 C 0.067226 -0.004724 0.003566 0.029582 0.004242 -0.381540 9 H 0.000083 0.000085 -0.000423 0.005978 -0.000525 0.000637 10 H 0.001423 -0.000342 0.000083 -0.000085 -0.000004 -0.000089 11 N 0.399964 -0.008042 -0.000418 -0.000052 -0.000166 -0.000480 12 O -0.075817 0.000632 0.000124 0.000003 -0.000174 -0.000021 13 O 7.991595 -0.000021 0.000047 0.000004 -0.000071 -0.000007 14 H -0.000021 0.527547 -0.006076 0.000031 -0.000130 0.000015 15 H 0.000047 -0.006076 0.564824 -0.000444 -0.007642 0.001684 16 H 0.000004 0.000031 -0.000444 0.605461 -0.051679 0.010650 17 C -0.000071 -0.000130 -0.007642 -0.051679 12.547694 -0.381191 18 C -0.000007 0.000015 0.001684 0.010650 -0.381191 12.252188 19 C 0.000001 0.000003 0.000270 0.007659 -0.592834 -1.174363 20 C -0.000000 -0.000002 -0.000009 0.002807 -3.154855 0.870190 21 C 0.000000 0.000002 -0.000943 -0.002217 2.100161 -2.592816 22 C 0.000010 -0.000126 -0.000611 0.027837 -4.950603 0.149959 23 H 0.000000 0.000000 -0.000019 0.000008 -0.079126 -0.007673 24 H 0.000000 -0.000000 0.000000 0.000003 0.007747 -0.014782 25 O 0.000000 0.000000 0.000000 0.000000 -0.065180 0.101443 26 C -0.000000 0.000000 -0.000000 0.000060 -0.034880 -0.029569 27 H 0.000000 0.000000 0.000000 0.000000 -0.000955 0.001818 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000170 -0.006011 29 H -0.000000 -0.000000 -0.000000 -0.000000 0.000145 0.015860 30 H 0.000000 0.000000 0.000000 0.000045 0.052505 0.000412 31 H -0.000000 0.000000 0.000003 0.001461 -0.016624 0.384157 32 H 0.000000 0.000032 0.000773 0.010756 -0.187326 -0.021942 33 O -0.000003 0.000056 0.000479 -0.004301 -0.139509 0.109278 34 H 0.000000 -0.000001 -0.000171 0.000567 0.063433 -0.051191 35 H -0.000001 0.000002 -0.000013 -0.013265 0.034383 0.069258 36 O 0.000010 0.000015 -0.000655 -0.004764 0.080119 -0.231639 37 H -0.000000 -0.000000 0.000021 0.000220 0.022755 0.014774 19 20 21 22 23 24 1 C 0.463794 -0.772774 0.642317 -0.449106 0.011636 0.007101 2 C -0.061850 -0.203195 0.072669 0.129840 -0.011024 -0.000510 3 C 0.336318 -0.041622 0.296604 -0.937090 0.006225 -0.000260 4 C 0.058192 -0.040076 -0.093631 -0.546546 -0.000128 0.000002 5 C 0.042752 -0.018338 0.043803 -0.201108 0.002283 0.000000 6 C 0.000324 0.000238 -0.002524 -0.040160 0.000060 -0.000000 7 C -0.030730 0.001857 0.001256 0.071935 -0.000259 0.000002 8 C -0.099304 0.017653 0.036695 0.391800 0.000162 0.000027 9 H 0.000236 -0.000054 0.000009 -0.001264 0.000000 -0.000000 10 H -0.000004 0.000000 -0.000001 0.000027 0.000000 0.000000 11 N -0.000024 -0.000003 0.000002 0.000242 -0.000000 -0.000000 12 O 0.000001 -0.000000 0.000001 0.000017 -0.000000 0.000000 13 O 0.000001 -0.000000 0.000000 0.000010 0.000000 0.000000 14 H 0.000003 -0.000002 0.000002 -0.000126 0.000000 -0.000000 15 H 0.000270 -0.000009 -0.000943 -0.000611 -0.000019 0.000000 16 H 0.007659 0.002807 -0.002217 0.027837 0.000008 0.000003 17 C -0.592834 -3.154855 2.100161 -4.950603 -0.079126 0.007747 18 C -1.174363 0.870190 -2.592816 0.149959 -0.007673 -0.014782 19 C 10.450319 -0.742912 1.413961 -4.243906 0.003828 0.027614 20 C -0.742912 8.770812 -2.267101 3.123533 0.008509 -0.092134 21 C 1.413961 -2.267101 12.400348 -5.750786 -0.031641 0.472524 22 C -4.243906 3.123533 -5.750786 18.973014 0.428927 -0.063248 23 H 0.003828 0.008509 -0.031641 0.428927 0.562172 -0.005835 24 H 0.027614 -0.092134 0.472524 -0.063248 -0.005835 0.551160 25 O 0.028862 0.471164 -0.680010 0.076907 -0.000719 0.007429 26 C -0.225380 -0.040784 0.086310 0.098508 -0.000152 -0.001197 27 H -0.002365 0.014980 -0.004412 0.000782 -0.000000 -0.000040 28 H 0.020104 -0.026212 0.012152 -0.004224 -0.000000 0.000075 29 H 0.012075 -0.039566 0.004177 -0.000434 -0.000002 0.000085 30 H 0.459226 -0.159846 0.011430 -0.014815 0.000099 -0.000336 31 H -0.062206 0.002797 -0.013236 0.046860 -0.000382 0.000089 32 H 0.006648 0.005282 0.063078 0.066276 0.009036 -0.000050 33 O 0.134728 0.002372 0.020122 -0.156485 0.000499 0.000012 34 H -0.019298 0.006954 -0.021597 0.044963 0.000173 0.000010 35 H 0.014540 0.000807 -0.003395 -0.069801 0.000000 -0.000005 36 O -0.048383 -0.007178 -0.042908 0.204436 -0.002964 0.000077 37 H 0.007482 -0.009370 0.020273 -0.054468 -0.000572 -0.000041 25 26 27 28 29 30 1 C 0.001275 0.000352 -0.000062 -0.000284 -0.000106 0.006842 2 C -0.000941 -0.001928 -0.000009 0.000109 -0.000200 -0.000487 3 C -0.000376 -0.001098 0.000000 -0.000004 0.000026 -0.000341 4 C -0.000043 0.000026 -0.000000 -0.000002 -0.000000 0.000056 5 C -0.000001 -0.000030 0.000000 -0.000000 0.000000 0.000004 6 C -0.000001 -0.000002 0.000000 -0.000000 0.000000 0.000000 7 C -0.000001 -0.000002 -0.000000 0.000000 -0.000000 0.000006 8 C -0.000005 -0.000040 0.000000 0.000003 -0.000004 0.000030 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000000 0.000060 0.000000 0.000000 -0.000000 0.000045 17 C -0.065180 -0.034880 -0.000955 -0.000170 0.000145 0.052505 18 C 0.101443 -0.029569 0.001818 -0.006011 0.015860 0.000412 19 C 0.028862 -0.225380 -0.002365 0.020104 0.012075 0.459226 20 C 0.471164 -0.040784 0.014980 -0.026212 -0.039566 -0.159846 21 C -0.680010 0.086310 -0.004412 0.012152 0.004177 0.011430 22 C 0.076907 0.098508 0.000782 -0.004224 -0.000434 -0.014815 23 H -0.000719 -0.000152 -0.000000 -0.000000 -0.000002 0.000099 24 H 0.007429 -0.001197 -0.000040 0.000075 0.000085 -0.000336 25 O 8.472873 0.198554 -0.046060 -0.033824 -0.032937 -0.006918 26 C 0.198554 4.892032 0.407048 0.413988 0.417102 -0.003811 27 H -0.046060 0.407048 0.533127 -0.025597 -0.025693 0.000303 28 H -0.033824 0.413988 -0.025597 0.550353 -0.045378 -0.001404 29 H -0.032937 0.417102 -0.025693 -0.045378 0.549317 -0.001629 30 H -0.006918 -0.003811 0.000303 -0.001404 -0.001629 0.552029 31 H -0.000554 0.000212 -0.000002 0.000019 0.000065 -0.005669 32 H -0.000013 -0.000020 0.000000 0.000000 -0.000000 0.000028 33 O -0.000062 -0.000214 0.000000 0.000006 -0.000002 0.000157 34 H -0.000006 0.000060 -0.000000 -0.000001 0.000000 0.000005 35 H -0.000007 -0.000014 -0.000000 0.000000 0.000000 0.000003 36 O 0.000015 -0.000071 0.000000 -0.000000 -0.000002 -0.000005 37 H -0.000000 -0.000121 -0.000000 -0.000000 0.000000 -0.000004 31 32 33 34 35 36 1 C 0.003153 0.380501 0.238074 0.030996 -0.048060 0.132130 2 C -0.001590 -0.082973 -0.047205 -0.024147 0.237877 -0.052176 3 C -0.004480 0.060226 -0.129648 0.000229 0.041791 -0.162632 4 C -0.001117 -0.067838 0.176694 -0.008640 0.024770 0.042498 5 C 0.000450 0.021500 -0.030169 0.006715 -0.001716 -0.036605 6 C -0.000002 -0.002418 0.005508 0.000827 0.006058 -0.010352 7 C -0.000261 0.005378 -0.006349 0.000690 -0.005487 -0.010474 8 C 0.001570 0.053641 -0.122252 0.018107 -0.061511 0.053375 9 H 0.000001 0.000032 0.000129 -0.000009 0.000366 -0.000212 10 H 0.000000 -0.000001 -0.000016 0.000000 -0.000001 0.000006 11 N -0.000000 -0.000015 -0.000000 -0.000004 -0.000034 0.000014 12 O 0.000000 -0.000003 0.000013 0.000000 -0.000001 0.000012 13 O -0.000000 0.000000 -0.000003 0.000000 -0.000001 0.000010 14 H 0.000000 0.000032 0.000056 -0.000001 0.000002 0.000015 15 H 0.000003 0.000773 0.000479 -0.000171 -0.000013 -0.000655 16 H 0.001461 0.010756 -0.004301 0.000567 -0.013265 -0.004764 17 C -0.016624 -0.187326 -0.139509 0.063433 0.034383 0.080119 18 C 0.384157 -0.021942 0.109278 -0.051191 0.069258 -0.231639 19 C -0.062206 0.006648 0.134728 -0.019298 0.014540 -0.048383 20 C 0.002797 0.005282 0.002372 0.006954 0.000807 -0.007178 21 C -0.013236 0.063078 0.020122 -0.021597 -0.003395 -0.042908 22 C 0.046860 0.066276 -0.156485 0.044963 -0.069801 0.204436 23 H -0.000382 0.009036 0.000499 0.000173 0.000000 -0.002964 24 H 0.000089 -0.000050 0.000012 0.000010 -0.000005 0.000077 25 O -0.000554 -0.000013 -0.000062 -0.000006 -0.000007 0.000015 26 C 0.000212 -0.000020 -0.000214 0.000060 -0.000014 -0.000071 27 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000019 0.000000 0.000006 -0.000001 0.000000 -0.000000 29 H 0.000065 -0.000000 -0.000002 0.000000 0.000000 -0.000002 30 H -0.005669 0.000028 0.000157 0.000005 0.000003 -0.000005 31 H 0.552682 -0.000041 0.000259 -0.000301 -0.000153 0.000347 32 H -0.000041 0.666782 -0.061739 -0.002454 -0.003775 -0.000971 33 O 0.000259 -0.061739 8.241888 0.217797 0.006319 -0.009479 34 H -0.000301 -0.002454 0.217797 0.460067 -0.000015 0.000291 35 H -0.000153 -0.003775 0.006319 -0.000015 0.291961 -0.041919 36 O 0.000347 -0.000971 -0.009479 0.000291 -0.041919 8.880476 37 H 0.000021 -0.000086 0.000508 -0.000017 0.002111 0.231100 37 1 C -0.029386 2 C 0.024871 3 C 0.012104 4 C 0.002193 5 C -0.000699 6 C 0.000341 7 C 0.001998 8 C 0.003331 9 H 0.000010 10 H 0.000000 11 N -0.000001 12 O -0.000000 13 O -0.000000 14 H -0.000000 15 H 0.000021 16 H 0.000220 17 C 0.022755 18 C 0.014774 19 C 0.007482 20 C -0.009370 21 C 0.020273 22 C -0.054468 23 H -0.000572 24 H -0.000041 25 O -0.000000 26 C -0.000121 27 H -0.000000 28 H -0.000000 29 H 0.000000 30 H -0.000004 31 H 0.000021 32 H -0.000086 33 O 0.000508 34 H -0.000017 35 H 0.002111 36 O 0.231100 37 H 0.501562 Mulliken charges: 1 1 C 0.085768 2 C -0.600452 3 C 0.985793 4 C -0.949427 5 C -0.518557 6 C 0.718295 7 C -0.329735 8 C 0.020665 9 H 0.101588 10 H 0.133768 11 N -0.039739 12 O -0.255792 13 O -0.255882 14 H 0.134949 15 H 0.106194 16 H 0.113845 17 C 0.468985 18 C -0.436531 19 C -0.185378 20 C 0.316077 21 C -0.190676 22 C -0.351093 23 H 0.106878 24 H 0.104480 25 O -0.490864 26 C -0.174940 27 H 0.147139 28 H 0.146303 29 H 0.147102 30 H 0.112085 31 H 0.112471 32 H 0.081696 33 O -0.447464 34 H 0.275966 35 H 0.518924 36 O -0.961532 37 H 0.249092 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167464 2 C 0.032317 3 C 0.985793 4 C -0.843233 5 C -0.383608 6 C 0.718295 7 C -0.195967 8 C 0.122253 11 N -0.039739 12 O -0.255792 13 O -0.255882 17 C 0.468985 18 C -0.324059 19 C -0.073293 20 C 0.316077 21 C -0.086195 22 C -0.244214 25 O -0.490864 26 C 0.265603 33 O -0.171498 36 O -0.712440 APT charges: 1 1 C 1.033327 2 C -1.359906 3 C 1.143308 4 C -0.535591 5 C 0.492350 6 C -1.213224 7 C 0.468744 8 C -0.538615 9 H 0.042877 10 H 0.100550 11 N 2.996482 12 O -1.350541 13 O -1.359562 14 H 0.100088 15 H 0.056285 16 H 0.017910 17 C -0.159471 18 C 0.050833 19 C -0.244891 20 C 0.842417 21 C -0.213681 22 C 0.054429 23 H 0.044582 24 H 0.053960 25 O -1.206755 26 C 0.633174 27 H -0.005383 28 H -0.037879 29 H -0.036982 30 H 0.065499 31 H 0.059407 32 H -0.086546 33 O -0.956602 34 H 0.303958 35 H 1.040729 36 O -1.520834 37 H 0.225557 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.946781 2 C -0.301267 3 C 1.143308 4 C -0.479307 5 C 0.592438 6 C -1.213224 7 C 0.569294 8 C -0.495738 11 N 2.996482 12 O -1.350541 13 O -1.359562 17 C -0.159471 18 C 0.110240 19 C -0.179393 20 C 0.842417 21 C -0.159721 22 C 0.099010 25 O -1.206755 26 C 0.552930 33 O -0.652644 36 O -1.295277 Electronic spatial extent (au): = 10722.0648 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0510 Y= 3.1134 Z= -7.1527 Tot= 16.9525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.6780 YY= -126.4793 ZZ= -148.7932 XY= 5.7420 XZ= 8.5703 YZ= 14.7954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0278 YY= 34.1708 ZZ= 11.8570 XY= 5.7420 XZ= 8.5703 YZ= 14.7954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -776.6333 YYY= 20.4885 ZZZ= -54.3642 XYY= -18.7772 XXY= -58.6774 XXZ= -53.4745 XZZ= -12.2362 YZZ= 28.2464 YYZ= -21.8594 XYZ= -14.3291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16321.1637 YYYY= -791.8965 ZZZZ= -917.9287 XXXY= 452.6296 XXXZ= 342.7597 YYYX= 3.4564 YYYZ= 23.9494 ZZZX= 2.2338 ZZZY= 73.9326 XXYY= -2291.9034 XXZZ= -2179.9700 YYZZ= -284.4034 XXYZ= 33.6863 YYXZ= 8.5633 ZZXY= -7.7233 N-N= 1.555665918237D+03 E-N=-5.496094588822D+03 KE= 1.008417541122D+03 Exact polarizability: 631.500 40.925 278.084 -56.803 24.954 256.071 Approx polarizability: 687.288 45.671 333.598 -64.755 40.039 292.687 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1198.6378 -8.1400 -3.3486 -0.0007 -0.0006 -0.0003 Low frequencies --- 4.0665 21.9304 27.3622 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 641.1814886 565.9380552 319.9871551 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 -- -1198.6376 21.8548 27.3299 Red. masses -- 1.1595 6.4412 4.4718 Frc consts -- 0.9816 0.0018 0.0020 IR Inten -- 19491.0410 4.3259 0.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.00 0.01 0.15 0.01 -0.05 0.06 2 6 0.03 0.02 -0.02 -0.01 0.01 0.16 0.01 -0.05 0.04 3 6 -0.05 -0.01 0.01 -0.01 -0.00 0.11 0.01 -0.03 0.04 4 6 0.01 0.01 0.00 0.01 0.00 0.04 -0.00 -0.05 0.11 5 6 -0.01 0.00 0.00 0.02 -0.00 -0.04 -0.00 -0.03 0.09 6 6 0.02 0.00 0.00 -0.00 -0.01 -0.04 0.01 0.01 -0.01 7 6 -0.01 -0.00 -0.00 -0.03 -0.02 0.04 0.02 0.02 -0.08 8 6 0.01 -0.01 0.00 -0.03 -0.02 0.11 0.02 -0.00 -0.05 9 1 0.01 -0.01 -0.00 -0.05 -0.03 0.17 0.04 0.01 -0.11 10 1 -0.01 -0.00 -0.01 -0.04 -0.03 0.04 0.03 0.05 -0.16 11 7 -0.03 -0.00 -0.00 -0.00 -0.01 -0.13 0.01 0.04 -0.05 12 8 0.01 0.01 0.00 0.02 -0.00 -0.22 -0.00 0.02 0.04 13 8 0.01 -0.01 -0.00 -0.02 -0.03 -0.13 0.02 0.08 -0.16 14 1 -0.01 0.00 -0.00 0.03 0.01 -0.10 -0.02 -0.04 0.15 15 1 0.01 0.01 0.00 0.03 0.01 0.03 -0.01 -0.07 0.19 16 1 -0.03 -0.06 0.13 -0.03 -0.01 0.21 0.02 -0.04 0.01 17 6 0.00 -0.00 0.00 -0.01 -0.01 0.08 0.00 -0.04 0.04 18 6 -0.00 0.00 -0.00 0.04 0.03 0.01 0.04 -0.17 0.13 19 6 0.00 -0.00 0.00 0.03 0.02 -0.07 0.03 -0.12 0.09 20 6 0.00 0.00 0.00 -0.02 -0.03 -0.08 -0.02 0.06 -0.04 21 6 -0.00 -0.00 0.00 -0.07 -0.07 -0.00 -0.06 0.18 -0.13 22 6 -0.00 -0.00 -0.00 -0.06 -0.06 0.07 -0.05 0.13 -0.09 23 1 -0.00 0.00 -0.00 -0.09 -0.09 0.13 -0.08 0.23 -0.16 24 1 -0.00 0.00 -0.00 -0.11 -0.12 -0.01 -0.10 0.32 -0.23 25 8 -0.00 -0.00 0.00 -0.03 -0.04 -0.16 -0.04 0.12 -0.09 26 6 0.00 0.00 0.00 0.01 0.02 -0.25 -0.00 -0.01 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.31 -0.03 0.07 -0.06 28 1 0.00 -0.00 -0.00 0.07 0.08 -0.22 0.07 -0.17 -0.06 29 1 0.00 -0.00 -0.00 -0.00 0.02 -0.29 -0.03 -0.01 0.19 30 1 -0.00 0.00 0.00 0.07 0.06 -0.13 0.06 -0.23 0.17 31 1 0.00 0.00 0.00 0.08 0.08 0.01 0.08 -0.31 0.23 32 1 -0.00 0.01 -0.00 -0.04 0.00 0.17 0.00 -0.06 0.07 33 8 -0.00 0.00 -0.00 0.04 0.03 0.16 0.01 -0.02 0.07 34 1 -0.01 0.00 0.00 0.05 0.03 0.16 0.01 -0.03 0.08 35 1 -0.18 -0.29 0.92 0.03 0.07 0.19 0.00 -0.08 0.03 36 8 0.02 0.02 -0.07 0.09 0.15 0.23 -0.01 -0.10 0.02 37 1 0.01 0.01 -0.04 0.07 -0.00 0.22 -0.01 -0.09 0.01 4 5 6 A A A Frequencies -- 33.3196 41.7919 49.7770 Red. masses -- 5.0256 6.2949 6.9900 Frc consts -- 0.0033 0.0065 0.0102 IR Inten -- 1.5136 4.3654 17.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.02 0.00 -0.05 -0.07 -0.04 -0.01 0.01 2 6 0.02 -0.11 0.01 -0.00 -0.03 0.02 -0.00 0.01 -0.06 3 6 0.02 -0.07 0.01 -0.00 -0.02 0.01 -0.01 0.03 -0.13 4 6 -0.02 -0.03 -0.03 -0.01 -0.05 0.14 -0.00 0.03 -0.14 5 6 -0.03 0.02 -0.04 -0.01 -0.05 0.15 -0.00 0.02 -0.08 6 6 0.02 0.04 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.03 7 6 0.06 0.00 0.06 0.01 0.03 -0.13 -0.01 0.01 -0.08 8 6 0.06 -0.05 0.06 0.01 0.02 -0.12 -0.01 0.03 -0.13 9 1 0.10 -0.08 0.10 0.02 0.04 -0.22 -0.01 0.04 -0.14 10 1 0.09 0.01 0.10 0.02 0.07 -0.25 -0.01 0.01 -0.05 11 7 0.01 0.10 -0.01 -0.00 0.01 0.01 -0.01 -0.04 0.09 12 8 -0.03 0.14 -0.07 -0.02 -0.05 0.24 -0.01 -0.06 0.16 13 8 0.05 0.11 0.05 0.01 0.08 -0.22 -0.01 -0.05 0.14 14 1 -0.06 0.05 -0.08 -0.02 -0.07 0.26 -0.00 0.01 -0.06 15 1 -0.06 -0.04 -0.07 -0.02 -0.09 0.26 -0.00 0.04 -0.16 16 1 0.04 -0.12 0.01 -0.00 -0.07 0.07 -0.02 0.00 -0.03 17 6 0.01 -0.10 0.01 0.00 -0.03 -0.05 -0.04 -0.04 0.03 18 6 -0.05 -0.03 -0.01 -0.04 0.02 -0.07 -0.02 -0.08 0.06 19 6 -0.06 0.04 -0.01 -0.04 0.03 -0.04 -0.03 -0.06 0.04 20 6 -0.02 0.04 0.01 0.00 -0.02 0.01 -0.05 -0.01 -0.00 21 6 0.04 -0.04 0.05 0.04 -0.08 0.04 -0.06 0.02 -0.01 22 6 0.05 -0.11 0.05 0.04 -0.08 0.01 -0.05 -0.00 0.00 23 1 0.09 -0.16 0.07 0.07 -0.12 0.02 -0.06 0.02 -0.01 24 1 0.07 -0.04 0.07 0.07 -0.11 0.08 -0.07 0.05 -0.04 25 8 -0.03 0.13 0.01 0.01 -0.01 0.04 -0.06 0.03 -0.03 26 6 -0.11 0.28 -0.07 -0.04 0.07 -0.00 -0.06 0.06 -0.05 27 1 -0.12 0.36 -0.08 -0.03 0.07 0.03 -0.08 0.11 -0.09 28 1 -0.06 0.37 -0.04 -0.05 0.15 0.03 -0.00 0.04 -0.05 29 1 -0.22 0.24 -0.16 -0.07 0.06 -0.09 -0.11 0.04 -0.03 30 1 -0.10 0.10 -0.03 -0.07 0.08 -0.06 -0.02 -0.09 0.06 31 1 -0.08 -0.02 -0.04 -0.06 0.06 -0.11 -0.01 -0.11 0.09 32 1 0.02 -0.10 -0.04 0.00 0.01 -0.14 -0.04 -0.02 0.03 33 8 -0.01 -0.16 -0.03 0.00 -0.16 -0.11 -0.10 0.06 0.02 34 1 -0.01 -0.17 -0.05 0.00 -0.18 -0.18 -0.13 0.05 0.07 35 1 0.02 -0.12 0.01 0.01 0.10 0.07 0.16 0.02 -0.02 36 8 0.03 -0.14 -0.00 0.02 0.29 0.13 0.48 0.05 0.06 37 1 0.03 -0.17 0.00 0.03 0.31 0.12 0.42 -0.40 0.17 7 8 9 A A A Frequencies -- 73.4451 79.9827 93.0620 Red. masses -- 3.5748 5.8568 3.5452 Frc consts -- 0.0114 0.0221 0.0181 IR Inten -- 10.6844 1.0428 1.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.02 -0.07 0.07 2 6 -0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.01 -0.11 -0.03 3 6 -0.03 -0.02 0.06 -0.01 -0.02 0.00 0.00 -0.09 -0.07 4 6 -0.03 -0.02 0.05 -0.02 -0.07 0.21 -0.03 -0.06 -0.11 5 6 -0.03 -0.01 0.05 -0.02 -0.06 0.19 -0.03 -0.02 -0.10 6 6 -0.03 -0.01 0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.05 7 6 -0.03 -0.02 0.07 0.00 0.04 -0.18 0.04 -0.03 -0.04 8 6 -0.03 -0.03 0.08 0.00 0.04 -0.20 0.04 -0.08 -0.06 9 1 -0.02 -0.03 0.10 0.01 0.09 -0.39 0.07 -0.10 -0.04 10 1 -0.02 -0.02 0.07 0.01 0.09 -0.34 0.07 -0.02 -0.02 11 7 -0.03 0.02 -0.02 -0.01 0.01 0.00 -0.00 0.03 0.02 12 8 -0.04 0.02 -0.01 -0.01 0.09 -0.29 -0.05 0.05 0.07 13 8 -0.03 0.04 -0.08 -0.00 -0.07 0.30 0.05 0.06 0.05 14 1 -0.04 -0.01 0.03 -0.03 -0.10 0.36 -0.06 -0.00 -0.12 15 1 -0.04 -0.02 0.05 -0.03 -0.13 0.41 -0.05 -0.07 -0.15 16 1 -0.03 -0.02 0.04 -0.00 -0.02 -0.03 -0.02 -0.09 -0.03 17 6 -0.01 0.05 -0.06 -0.00 -0.00 -0.02 0.01 -0.04 0.04 18 6 -0.03 0.11 -0.10 -0.01 0.02 -0.03 -0.01 0.03 -0.02 19 6 -0.03 0.12 -0.09 -0.01 0.03 -0.02 -0.02 0.09 -0.06 20 6 -0.01 0.07 -0.05 -0.00 0.02 -0.01 -0.02 0.07 -0.04 21 6 0.01 0.03 -0.03 0.01 0.00 -0.01 -0.00 0.00 0.01 22 6 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.05 0.05 23 1 0.03 -0.02 -0.01 0.02 -0.02 -0.00 0.03 -0.11 0.09 24 1 0.03 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.02 25 8 0.00 0.04 -0.02 -0.00 0.02 -0.00 -0.03 0.12 -0.08 26 6 0.04 -0.14 0.13 0.00 -0.03 0.04 0.03 -0.12 0.09 27 1 0.07 -0.23 0.20 0.01 -0.05 0.06 0.04 -0.17 0.13 28 1 -0.09 -0.25 0.08 -0.03 -0.07 0.03 -0.05 -0.30 0.02 29 1 0.18 -0.09 0.21 0.03 -0.02 0.07 0.15 -0.07 0.26 30 1 -0.05 0.16 -0.12 -0.02 0.04 -0.03 -0.04 0.15 -0.10 31 1 -0.04 0.15 -0.13 -0.02 0.02 -0.03 -0.01 0.05 -0.03 32 1 0.01 0.02 -0.05 0.01 -0.02 -0.01 0.03 -0.15 0.15 33 8 0.06 -0.06 -0.04 0.02 -0.03 -0.01 0.04 0.06 0.13 34 1 0.09 -0.05 -0.09 0.03 -0.02 -0.02 0.07 0.10 0.21 35 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.02 -0.06 -0.02 36 8 0.18 -0.12 0.05 0.04 0.06 0.03 -0.05 0.09 0.02 37 1 0.10 -0.62 0.05 0.04 0.03 0.04 0.03 0.56 0.10 10 11 12 A A A Frequencies -- 112.6276 122.4856 130.4992 Red. masses -- 5.5966 1.2663 5.9889 Frc consts -- 0.0418 0.0112 0.0601 IR Inten -- 0.3543 130.2690 15.6172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.05 2 6 0.06 0.08 0.07 -0.00 0.01 -0.01 0.03 -0.00 -0.18 3 6 0.06 0.12 0.03 -0.00 0.01 0.01 0.04 -0.01 -0.02 4 6 0.11 0.11 0.01 0.00 0.01 0.02 0.04 -0.04 0.09 5 6 0.12 0.07 -0.01 0.00 0.00 0.03 0.04 -0.06 0.17 6 6 0.09 0.05 -0.03 -0.00 -0.00 0.03 0.05 -0.05 0.17 7 6 0.04 0.08 -0.03 -0.01 0.00 0.03 0.05 -0.06 0.20 8 6 0.04 0.12 -0.01 -0.01 0.01 0.02 0.05 -0.04 0.11 9 1 0.02 0.13 -0.01 -0.01 0.01 0.02 0.06 -0.04 0.11 10 1 0.01 0.06 -0.06 -0.01 -0.00 0.03 0.05 -0.08 0.24 11 7 0.10 -0.04 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 12 8 0.17 -0.08 0.01 0.01 -0.01 -0.02 0.06 0.02 -0.11 13 8 0.03 -0.09 0.01 -0.01 -0.01 -0.02 0.06 0.02 -0.11 14 1 0.15 0.05 -0.01 0.01 -0.00 0.03 0.04 -0.06 0.19 15 1 0.14 0.12 0.04 0.00 0.01 0.03 0.04 -0.03 0.06 16 1 0.11 0.04 0.09 0.00 0.01 -0.01 0.08 0.03 -0.25 17 6 -0.04 -0.07 0.07 -0.01 0.01 -0.01 -0.03 -0.08 -0.05 18 6 -0.05 -0.00 0.02 -0.01 0.01 -0.01 -0.06 -0.07 -0.04 19 6 -0.07 0.05 -0.04 -0.01 0.00 -0.01 -0.08 -0.04 -0.02 20 6 -0.08 0.05 -0.04 -0.01 -0.00 -0.00 -0.06 -0.02 -0.02 21 6 -0.06 -0.06 0.04 -0.01 0.00 -0.00 -0.02 -0.05 -0.02 22 6 -0.04 -0.11 0.09 -0.01 0.01 -0.01 -0.02 -0.08 -0.04 23 1 -0.03 -0.17 0.14 -0.01 0.01 -0.01 0.00 -0.10 -0.04 24 1 -0.06 -0.08 0.05 -0.01 0.00 -0.00 0.01 -0.04 -0.01 25 8 -0.12 0.16 -0.13 -0.00 -0.01 -0.00 -0.06 0.05 0.00 26 6 -0.04 -0.11 0.06 -0.00 -0.00 -0.01 -0.12 0.01 0.09 27 1 -0.04 -0.12 0.05 -0.00 -0.01 -0.00 -0.11 0.07 0.13 28 1 -0.07 -0.36 -0.04 -0.01 0.00 -0.00 -0.15 -0.07 0.06 29 1 0.06 -0.08 0.30 -0.00 -0.00 -0.01 -0.16 -0.00 0.16 30 1 -0.08 0.12 -0.09 -0.01 0.00 -0.01 -0.10 -0.03 -0.02 31 1 -0.06 0.03 -0.00 -0.01 0.01 -0.01 -0.09 -0.09 -0.05 32 1 -0.06 0.09 -0.09 -0.01 0.02 -0.02 -0.06 -0.11 0.07 33 8 -0.15 -0.13 -0.06 -0.02 -0.01 -0.02 -0.07 0.23 0.04 34 1 -0.24 -0.22 -0.14 -0.02 -0.01 -0.03 -0.09 0.25 0.19 35 1 0.04 0.05 0.06 0.02 -0.01 -0.01 0.02 0.00 -0.23 36 8 -0.08 -0.05 -0.00 0.06 -0.08 -0.02 0.07 0.17 -0.12 37 1 -0.09 -0.08 -0.11 0.26 0.88 0.37 0.01 -0.13 -0.21 13 14 15 A A A Frequencies -- 156.5514 177.9900 226.9292 Red. masses -- 4.7848 4.5233 1.9948 Frc consts -- 0.0691 0.0844 0.0605 IR Inten -- 7.3992 1.4742 0.0845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 0.02 0.01 -0.02 -0.00 0.07 -0.02 2 6 -0.02 0.02 -0.09 -0.01 0.03 0.04 -0.01 0.06 0.04 3 6 -0.03 -0.02 -0.04 -0.03 0.06 0.04 0.00 -0.01 0.01 4 6 -0.05 -0.03 0.01 -0.04 0.08 0.02 0.04 -0.03 0.00 5 6 -0.06 -0.04 0.06 -0.05 0.08 -0.02 0.04 -0.06 -0.02 6 6 -0.06 -0.04 0.07 -0.07 0.06 -0.03 0.03 -0.07 -0.04 7 6 -0.05 -0.04 0.06 -0.07 0.07 -0.02 0.00 -0.06 -0.03 8 6 -0.05 -0.03 0.01 -0.06 0.06 0.01 -0.01 -0.02 0.00 9 1 -0.05 -0.03 -0.00 -0.07 0.07 0.02 -0.03 -0.02 0.01 10 1 -0.04 -0.04 0.08 -0.06 0.07 -0.03 -0.03 -0.07 -0.04 11 7 -0.07 0.01 0.00 -0.08 -0.01 -0.01 0.03 -0.00 -0.00 12 8 -0.10 0.03 -0.03 -0.01 -0.05 0.01 -0.05 0.04 0.02 13 8 -0.05 0.03 -0.03 -0.14 -0.06 0.00 0.12 0.05 0.02 14 1 -0.06 -0.04 0.08 -0.03 0.08 -0.03 0.06 -0.07 -0.03 15 1 -0.06 -0.03 0.00 -0.05 0.07 0.02 0.07 -0.02 0.02 16 1 -0.05 0.05 -0.11 0.01 0.01 0.04 -0.05 0.05 0.06 17 6 0.05 0.02 0.10 0.04 -0.07 -0.10 -0.02 0.08 -0.03 18 6 0.09 -0.01 0.11 0.04 -0.12 -0.06 -0.02 0.05 -0.01 19 6 0.10 -0.02 0.09 0.04 -0.13 -0.01 -0.01 -0.02 0.02 20 6 0.08 0.02 0.04 0.07 -0.06 -0.02 -0.02 -0.04 0.02 21 6 0.07 -0.04 0.12 0.11 -0.14 0.01 -0.02 -0.04 0.02 22 6 0.07 -0.04 0.14 0.09 -0.13 -0.04 -0.03 0.02 0.00 23 1 0.07 -0.07 0.17 0.13 -0.16 -0.04 -0.05 0.02 0.01 24 1 0.05 -0.07 0.12 0.13 -0.15 0.03 -0.02 -0.07 0.04 25 8 0.03 0.13 -0.13 0.03 0.15 -0.06 -0.04 -0.01 -0.01 26 6 0.19 -0.05 -0.10 -0.06 0.06 0.12 -0.05 -0.01 0.01 27 1 0.12 0.04 -0.29 -0.09 0.37 0.03 -0.16 0.43 -0.28 28 1 0.39 -0.26 -0.18 0.10 -0.23 0.01 0.35 -0.30 -0.10 29 1 0.19 -0.05 0.19 -0.25 -0.02 0.43 -0.38 -0.14 0.40 30 1 0.12 -0.01 0.08 0.02 -0.14 0.02 0.02 -0.06 0.04 31 1 0.11 0.01 0.11 0.03 -0.13 -0.06 -0.02 0.07 -0.03 32 1 0.10 0.07 -0.11 -0.06 -0.01 0.03 -0.01 0.10 -0.05 33 8 -0.15 -0.03 -0.11 0.16 0.08 0.04 0.04 0.01 -0.03 34 1 -0.21 -0.07 -0.10 0.24 0.14 0.05 0.08 0.04 -0.06 35 1 -0.01 0.03 -0.12 -0.02 0.02 0.04 -0.02 0.05 0.05 36 8 0.03 0.05 -0.07 -0.00 -0.02 0.03 -0.00 -0.02 0.02 37 1 0.01 -0.07 -0.09 0.01 0.04 0.08 0.00 -0.01 0.06 16 17 18 A A A Frequencies -- 246.6412 268.1523 279.3502 Red. masses -- 2.3483 2.1971 4.8976 Frc consts -- 0.0842 0.0931 0.2252 IR Inten -- 3.7016 22.6524 5.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 0.03 -0.04 0.04 0.02 0.07 2 6 -0.00 -0.09 -0.05 -0.01 0.02 -0.01 0.03 0.02 0.03 3 6 -0.00 -0.02 -0.03 -0.00 0.02 -0.02 0.01 0.05 -0.16 4 6 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.06 -0.19 5 6 -0.04 0.06 0.03 0.01 -0.01 0.01 -0.00 -0.02 0.09 6 6 0.00 0.08 0.05 0.01 -0.02 0.02 -0.02 -0.07 0.27 7 6 0.03 0.06 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.09 8 6 0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.05 -0.19 9 1 0.09 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.09 -0.32 10 1 0.07 0.09 0.05 -0.02 -0.02 0.01 -0.00 -0.03 0.11 11 7 0.01 0.01 0.01 0.01 -0.00 0.01 -0.03 -0.02 0.07 12 8 0.11 -0.04 -0.02 -0.01 0.01 -0.01 -0.03 0.02 -0.08 13 8 -0.09 -0.05 -0.02 0.03 0.01 -0.01 -0.03 0.02 -0.08 14 1 -0.08 0.08 0.03 0.02 -0.02 0.01 0.01 -0.03 0.11 15 1 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.01 0.10 -0.33 16 1 0.02 -0.07 -0.08 -0.01 0.02 0.00 -0.04 0.01 0.08 17 6 -0.02 0.01 -0.00 -0.03 0.04 -0.03 0.03 0.05 0.09 18 6 -0.06 0.05 -0.01 -0.05 -0.02 0.05 0.09 0.05 0.05 19 6 -0.05 0.05 0.03 -0.04 -0.04 0.10 0.08 -0.00 -0.05 20 6 -0.03 0.02 0.05 -0.06 -0.00 0.07 0.02 -0.04 -0.07 21 6 -0.02 0.04 0.03 -0.02 -0.04 0.08 -0.04 -0.02 -0.04 22 6 -0.01 0.03 -0.00 -0.02 -0.01 0.01 -0.04 0.03 0.06 23 1 0.00 0.02 -0.01 -0.02 -0.01 0.01 -0.11 0.04 0.10 24 1 0.00 0.06 0.04 0.02 -0.04 0.11 -0.11 -0.05 -0.07 25 8 -0.03 -0.05 0.04 -0.09 0.06 -0.04 0.02 -0.04 -0.03 26 6 0.07 -0.03 -0.06 0.02 -0.03 -0.07 -0.16 0.01 0.08 27 1 -0.07 0.30 -0.42 0.07 -0.37 0.06 -0.12 0.15 0.19 28 1 0.52 -0.23 -0.13 -0.20 0.11 -0.01 -0.23 -0.03 0.06 29 1 -0.18 -0.13 0.27 0.30 0.08 -0.25 -0.28 -0.04 0.08 30 1 -0.05 0.03 0.05 -0.04 -0.05 0.11 0.13 -0.01 -0.09 31 1 -0.08 0.05 -0.03 -0.08 -0.06 0.04 0.15 0.09 0.07 32 1 0.03 -0.11 0.03 -0.01 0.04 -0.05 0.08 0.05 0.03 33 8 0.06 -0.05 0.03 0.15 -0.04 -0.04 0.08 -0.13 0.03 34 1 0.21 0.07 0.08 0.62 0.33 0.08 0.13 -0.12 -0.07 35 1 0.01 -0.08 -0.06 -0.00 0.02 -0.01 0.11 0.01 0.05 36 8 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.02 -0.01 0.01 37 1 0.00 0.01 -0.06 0.01 0.00 -0.02 -0.03 0.02 -0.14 19 20 21 A A A Frequencies -- 297.3530 313.7463 326.7872 Red. masses -- 3.2344 1.5379 5.1291 Frc consts -- 0.1685 0.0892 0.3227 IR Inten -- 32.8386 179.4132 15.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.02 -0.02 -0.01 -0.04 0.07 -0.06 2 6 0.01 0.03 0.07 0.00 0.01 0.02 -0.11 -0.02 0.06 3 6 -0.00 0.07 -0.04 -0.00 0.03 0.00 -0.08 -0.14 -0.05 4 6 0.04 0.07 -0.08 0.01 0.02 -0.01 -0.08 -0.11 -0.10 5 6 0.04 -0.03 0.03 0.02 -0.01 0.01 -0.08 -0.00 0.02 6 6 0.00 -0.08 0.12 -0.00 -0.02 0.02 0.05 0.06 0.10 7 6 -0.03 -0.04 0.02 -0.01 -0.01 -0.00 0.07 0.06 0.01 8 6 -0.03 0.06 -0.09 -0.02 0.02 -0.01 0.05 -0.06 -0.08 9 1 -0.08 0.10 -0.16 -0.03 0.03 -0.02 0.18 -0.11 -0.15 10 1 -0.07 -0.06 0.00 -0.03 -0.02 -0.01 0.12 0.10 -0.02 11 7 -0.00 -0.03 0.03 -0.00 -0.01 0.00 0.09 0.03 0.04 12 8 -0.06 0.02 -0.03 -0.02 0.00 -0.00 0.22 -0.01 -0.02 13 8 0.06 0.03 -0.03 0.02 0.01 -0.00 0.01 -0.00 -0.02 14 1 0.08 -0.06 0.03 0.03 -0.02 0.01 -0.21 0.07 0.05 15 1 0.07 0.11 -0.15 0.03 0.04 -0.02 -0.13 -0.13 -0.16 16 1 0.02 -0.03 0.14 0.01 -0.03 0.06 -0.23 -0.08 0.20 17 6 -0.03 -0.10 -0.09 0.00 -0.06 0.01 -0.04 0.10 -0.08 18 6 -0.08 -0.07 -0.07 0.01 -0.02 -0.02 0.00 0.03 -0.04 19 6 -0.09 0.02 0.01 -0.00 0.02 -0.04 0.03 -0.08 0.03 20 6 -0.01 0.05 0.05 0.02 0.02 -0.03 0.04 -0.06 0.03 21 6 0.04 0.03 0.01 0.01 0.03 -0.04 0.03 -0.07 0.04 22 6 0.04 -0.05 -0.08 0.02 -0.02 -0.01 -0.01 0.05 -0.03 23 1 0.12 -0.05 -0.13 0.04 -0.03 -0.01 -0.01 0.06 -0.05 24 1 0.11 0.07 0.04 0.00 0.05 -0.05 0.02 -0.12 0.06 25 8 0.00 0.02 0.06 0.04 -0.02 0.03 0.01 0.07 -0.05 26 6 0.16 0.00 -0.05 0.03 0.01 0.01 0.01 0.02 0.01 27 1 0.11 -0.06 -0.22 0.02 0.07 -0.04 0.05 -0.09 0.11 28 1 0.30 0.02 -0.04 0.10 -0.01 0.01 -0.12 0.04 0.01 29 1 0.22 0.03 -0.01 -0.02 -0.01 0.05 0.11 0.06 -0.05 30 1 -0.15 0.04 0.05 -0.02 0.04 -0.04 0.04 -0.11 0.06 31 1 -0.15 -0.12 -0.09 0.01 -0.00 -0.03 0.01 0.05 -0.04 32 1 -0.15 -0.03 0.05 -0.02 -0.00 -0.03 -0.02 0.07 -0.07 33 8 0.02 0.06 0.06 -0.12 -0.02 -0.03 -0.11 0.12 -0.08 34 1 -0.43 -0.32 -0.15 0.60 0.60 0.42 -0.09 0.16 0.04 35 1 0.02 0.03 0.14 -0.00 0.01 0.06 -0.15 0.02 0.26 36 8 -0.03 -0.04 0.08 -0.01 -0.02 0.04 -0.06 -0.08 0.20 37 1 -0.03 -0.01 0.05 -0.01 -0.01 0.04 -0.05 -0.11 0.34 22 23 24 A A A Frequencies -- 398.4709 426.5459 427.0753 Red. masses -- 6.9059 3.1503 3.0690 Frc consts -- 0.6460 0.3377 0.3298 IR Inten -- 0.6533 0.3491 1.1939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.11 -0.01 0.01 -0.01 0.00 -0.02 0.01 2 6 -0.18 -0.09 -0.06 -0.04 0.01 -0.01 0.02 -0.01 0.00 3 6 -0.18 0.08 0.01 -0.04 0.00 -0.01 0.02 0.01 0.00 4 6 -0.08 0.03 0.04 -0.03 0.04 -0.17 0.02 0.04 -0.11 5 6 -0.04 -0.03 -0.04 -0.02 -0.06 0.17 0.02 -0.03 0.11 6 6 0.03 -0.02 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 7 6 -0.12 0.03 0.05 -0.03 0.06 -0.17 0.01 0.02 -0.11 8 6 -0.15 0.12 0.01 -0.04 -0.04 0.18 0.02 -0.03 0.11 9 1 -0.15 0.12 0.01 -0.03 -0.09 0.35 0.00 -0.05 0.22 10 1 -0.24 -0.07 0.09 -0.04 0.10 -0.39 0.02 0.07 -0.25 11 7 0.13 -0.02 -0.01 0.03 0.00 -0.00 -0.02 -0.00 -0.00 12 8 0.12 -0.02 -0.00 0.04 -0.00 -0.01 -0.03 0.00 -0.01 13 8 0.22 0.03 0.01 0.04 0.01 0.01 -0.02 -0.01 0.00 14 1 -0.05 -0.01 -0.08 -0.04 -0.11 0.41 0.03 -0.07 0.25 15 1 0.01 0.08 0.08 -0.01 0.09 -0.33 0.02 0.07 -0.22 16 1 -0.08 0.02 -0.26 -0.05 0.01 0.01 0.03 -0.02 0.00 17 6 -0.12 0.06 -0.02 0.00 -0.02 0.02 -0.01 0.02 -0.02 18 6 -0.01 0.04 -0.08 0.03 -0.11 0.08 -0.05 0.16 -0.13 19 6 0.04 -0.11 -0.05 -0.02 0.10 -0.08 0.04 -0.16 0.11 20 6 0.11 -0.09 -0.02 -0.01 0.04 -0.03 0.01 -0.04 0.03 21 6 -0.00 -0.06 0.01 0.01 -0.06 0.04 -0.03 0.11 -0.09 22 6 -0.07 0.07 -0.01 -0.02 0.05 -0.02 0.02 -0.10 0.07 23 1 -0.06 0.09 -0.04 -0.03 0.11 -0.07 0.06 -0.23 0.16 24 1 -0.11 -0.12 -0.03 0.03 -0.15 0.11 -0.08 0.27 -0.20 25 8 0.12 0.09 -0.01 0.01 -0.02 0.01 -0.00 0.03 -0.01 26 6 0.12 0.08 0.06 0.00 -0.00 0.01 0.01 0.01 -0.00 27 1 0.13 0.03 0.10 -0.01 0.05 -0.02 0.02 -0.06 0.04 28 1 0.05 0.08 0.05 0.04 -0.02 0.00 -0.04 0.03 0.01 29 1 0.16 0.10 0.04 -0.03 -0.02 0.03 0.05 0.03 -0.04 30 1 0.04 -0.13 -0.02 -0.04 0.17 -0.13 0.07 -0.30 0.21 31 1 0.08 0.13 -0.07 0.07 -0.24 0.18 -0.10 0.37 -0.27 32 1 -0.08 -0.15 0.17 -0.02 0.02 -0.01 0.01 -0.03 0.03 33 8 -0.00 -0.17 0.16 0.03 -0.00 -0.01 -0.02 -0.01 0.02 34 1 0.10 -0.12 0.05 0.02 -0.02 -0.06 -0.03 -0.02 0.04 35 1 -0.11 -0.14 -0.20 -0.02 0.03 -0.03 0.03 -0.01 -0.01 36 8 0.04 0.06 -0.13 0.00 0.01 -0.02 0.00 0.00 -0.01 37 1 0.04 0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.05 25 26 27 A A A Frequencies -- 432.6364 460.3995 486.6423 Red. masses -- 4.7784 3.7608 2.7668 Frc consts -- 0.5270 0.4697 0.3861 IR Inten -- 1.9213 17.9516 45.6024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.05 -0.06 0.14 0.07 0.00 0.03 0.00 2 6 0.10 -0.06 0.01 0.02 0.17 0.10 -0.01 0.01 0.03 3 6 0.11 0.01 0.01 0.04 -0.06 -0.09 0.02 -0.08 0.23 4 6 0.08 0.04 -0.02 0.02 -0.10 -0.01 0.01 -0.02 0.00 5 6 0.07 0.02 0.04 -0.00 -0.02 0.02 0.01 0.02 -0.11 6 6 0.00 -0.01 -0.00 0.00 0.03 -0.06 -0.00 -0.05 0.19 7 6 0.07 -0.02 -0.04 0.06 -0.03 0.03 0.02 0.02 -0.11 8 6 0.09 -0.02 0.03 0.05 -0.11 -0.02 0.02 -0.02 0.00 9 1 0.06 -0.01 0.06 0.09 -0.15 0.06 0.03 0.06 -0.31 10 1 0.11 0.02 -0.07 0.12 -0.03 0.15 0.04 0.13 -0.47 11 7 -0.07 -0.01 -0.00 -0.02 0.05 -0.01 -0.01 -0.01 0.07 12 8 -0.12 0.01 -0.00 0.04 0.02 0.02 -0.00 0.01 -0.02 13 8 -0.10 -0.02 -0.01 -0.10 0.00 0.01 -0.03 0.01 -0.02 14 1 0.12 -0.02 0.06 -0.04 -0.03 0.13 0.02 0.12 -0.47 15 1 0.07 0.04 -0.05 -0.04 -0.17 0.11 0.01 0.06 -0.33 16 1 0.16 -0.08 -0.00 -0.17 0.16 0.22 0.06 0.07 -0.09 17 6 -0.04 0.09 -0.07 -0.07 -0.02 0.01 -0.01 0.01 0.01 18 6 -0.03 0.06 -0.06 -0.02 -0.05 -0.02 -0.00 -0.01 0.01 19 6 -0.01 -0.01 -0.02 -0.04 -0.06 -0.08 -0.01 -0.01 -0.02 20 6 0.05 -0.16 0.10 -0.01 -0.02 -0.07 -0.01 -0.00 -0.03 21 6 0.04 -0.17 0.11 -0.07 -0.04 -0.06 -0.02 -0.02 -0.02 22 6 -0.08 0.23 -0.17 -0.09 -0.05 0.01 -0.03 -0.01 0.01 23 1 -0.13 0.44 -0.33 -0.12 -0.06 0.04 -0.04 -0.03 0.03 24 1 0.03 -0.23 0.14 -0.15 -0.08 -0.09 -0.04 -0.05 -0.02 25 8 -0.01 0.09 -0.05 0.03 0.06 0.10 -0.00 0.02 0.03 26 6 0.02 0.02 0.00 0.15 0.08 0.06 0.04 0.02 0.02 27 1 0.04 -0.04 0.03 0.11 -0.00 -0.07 0.02 -0.01 -0.03 28 1 -0.04 -0.00 -0.01 0.24 0.10 0.07 0.07 0.03 0.02 29 1 0.10 0.05 0.02 0.22 0.10 0.06 0.06 0.03 0.02 30 1 -0.04 0.10 -0.10 -0.01 -0.07 -0.09 0.01 -0.03 -0.03 31 1 -0.02 0.08 -0.07 0.02 -0.03 0.00 0.02 -0.02 0.03 32 1 0.02 -0.11 0.09 -0.19 0.25 -0.00 -0.01 0.04 -0.00 33 8 -0.11 -0.05 0.07 0.02 -0.06 0.04 -0.01 0.00 -0.01 34 1 -0.02 0.05 0.22 0.14 -0.00 -0.11 0.01 0.01 -0.01 35 1 0.13 -0.07 0.00 0.17 0.20 -0.01 -0.14 0.03 -0.15 36 8 0.01 -0.00 0.01 0.02 0.01 -0.08 0.02 0.04 -0.10 37 1 -0.01 0.06 -0.21 0.01 0.10 -0.31 0.03 -0.09 0.28 28 29 30 A A A Frequencies -- 506.4986 543.3550 550.3701 Red. masses -- 3.9365 5.2901 2.8663 Frc consts -- 0.5950 0.9202 0.5115 IR Inten -- 91.3620 43.1263 24.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.09 0.01 0.06 0.02 -0.08 -0.01 0.01 2 6 0.01 -0.12 -0.13 0.00 0.04 0.07 -0.02 -0.01 0.02 3 6 0.02 0.04 -0.02 0.00 -0.09 0.00 0.01 -0.01 -0.01 4 6 0.03 0.06 0.01 -0.09 -0.02 0.00 0.04 -0.01 -0.00 5 6 0.04 0.03 0.02 -0.09 0.19 0.03 0.04 0.01 0.01 6 6 0.02 0.02 -0.02 -0.02 0.13 0.06 0.03 0.01 -0.00 7 6 0.04 0.02 0.02 0.05 0.19 0.04 0.06 0.01 0.01 8 6 0.06 0.06 0.01 0.06 -0.02 0.01 0.06 0.00 -0.00 9 1 0.06 0.05 0.04 0.20 -0.08 -0.05 0.09 -0.02 0.00 10 1 0.04 0.02 0.05 0.20 0.30 0.02 0.08 0.02 0.02 11 7 -0.02 -0.05 -0.02 0.02 -0.19 -0.04 -0.01 -0.01 -0.00 12 8 -0.10 -0.02 -0.00 -0.23 -0.12 -0.04 -0.06 0.00 0.00 13 8 0.02 -0.04 -0.01 0.26 -0.09 -0.02 -0.02 -0.02 -0.01 14 1 0.06 0.01 0.05 -0.25 0.28 0.02 0.03 0.01 0.02 15 1 0.05 0.07 0.03 -0.23 -0.10 -0.04 0.04 -0.01 0.00 16 1 0.13 -0.12 -0.19 -0.12 0.01 0.18 -0.01 -0.02 0.03 17 6 -0.06 0.09 0.05 0.02 -0.02 -0.00 -0.11 0.13 -0.13 18 6 -0.01 0.02 0.09 0.01 -0.00 -0.01 -0.02 -0.05 -0.02 19 6 -0.02 -0.07 -0.09 0.00 0.01 0.00 0.00 -0.02 0.04 20 6 -0.04 -0.01 -0.13 -0.01 -0.02 0.02 0.02 0.20 -0.09 21 6 -0.10 -0.07 -0.07 0.01 -0.00 -0.01 0.02 0.03 0.09 22 6 -0.11 0.00 0.10 0.01 -0.01 -0.02 0.01 -0.00 0.03 23 1 -0.19 -0.08 0.24 -0.00 0.02 -0.05 0.17 -0.30 0.19 24 1 -0.22 -0.24 -0.05 0.02 0.05 -0.03 0.10 -0.30 0.33 25 8 0.02 0.04 0.09 -0.02 0.01 0.01 0.09 -0.07 -0.06 26 6 0.12 0.07 0.06 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 27 1 0.08 -0.01 -0.06 -0.01 -0.02 -0.02 0.01 0.09 0.12 28 1 0.21 0.11 0.07 0.01 0.00 -0.00 -0.11 -0.02 -0.01 29 1 0.19 0.10 0.06 0.02 0.00 0.00 -0.14 -0.06 -0.04 30 1 0.11 -0.17 -0.08 -0.01 0.05 -0.02 -0.00 -0.34 0.33 31 1 0.11 -0.03 0.19 -0.02 0.02 -0.05 0.06 -0.34 0.19 32 1 0.14 -0.15 -0.06 -0.04 0.11 -0.01 -0.09 -0.03 0.04 33 8 0.07 0.07 -0.09 -0.02 -0.00 0.00 -0.03 -0.03 0.05 34 1 -0.04 -0.00 -0.08 0.01 0.01 -0.01 0.02 -0.00 0.03 35 1 -0.13 -0.18 0.10 0.14 0.11 -0.02 -0.01 0.00 -0.00 36 8 -0.04 -0.03 0.12 0.03 0.00 -0.04 0.00 0.01 -0.02 37 1 -0.03 -0.10 0.32 0.01 0.13 -0.40 0.01 -0.00 0.02 31 32 33 A A A Frequencies -- 559.1636 577.1972 636.5960 Red. masses -- 1.3122 4.0192 3.1764 Frc consts -- 0.2417 0.7889 0.7584 IR Inten -- 119.2360 80.0934 132.0982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.13 -0.03 -0.08 0.01 -0.11 -0.06 2 6 -0.02 0.03 -0.00 -0.02 0.02 -0.02 0.03 -0.05 0.21 3 6 0.00 -0.00 -0.04 0.00 -0.01 0.02 0.03 0.01 0.03 4 6 0.02 -0.01 -0.02 0.02 -0.02 0.02 -0.06 0.05 -0.03 5 6 0.02 0.01 0.03 0.02 0.00 -0.02 -0.06 -0.02 0.02 6 6 0.02 0.02 -0.03 0.02 -0.00 0.03 -0.04 -0.01 -0.04 7 6 0.03 0.01 0.03 0.04 0.01 -0.02 0.02 -0.05 0.02 8 6 0.03 -0.00 -0.02 0.04 -0.01 0.02 0.01 0.03 -0.04 9 1 0.06 -0.03 0.04 0.06 -0.00 -0.04 -0.04 0.05 -0.01 10 1 0.05 0.01 0.12 0.05 0.03 -0.08 0.01 -0.08 0.11 11 7 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 12 8 -0.04 -0.00 0.00 -0.03 0.01 -0.00 0.03 -0.02 -0.00 13 8 -0.00 -0.02 -0.00 -0.02 -0.01 -0.01 0.02 0.02 0.01 14 1 0.00 -0.00 0.11 0.02 0.02 -0.09 -0.02 -0.08 0.14 15 1 0.01 -0.03 0.03 0.02 -0.01 -0.02 -0.08 0.02 0.07 16 1 -0.03 0.08 -0.06 -0.00 -0.06 0.08 0.03 -0.33 0.61 17 6 0.00 -0.04 0.01 -0.13 -0.13 0.10 -0.01 0.03 0.04 18 6 0.00 -0.01 -0.01 -0.08 -0.05 -0.01 -0.10 0.05 0.08 19 6 0.00 0.01 0.00 -0.04 0.01 -0.03 -0.09 -0.06 -0.04 20 6 0.02 -0.02 0.03 0.14 -0.06 0.08 0.01 -0.02 -0.04 21 6 0.00 0.02 0.01 -0.07 0.11 0.11 0.07 -0.02 -0.05 22 6 0.00 -0.00 -0.01 -0.07 0.03 0.11 0.07 0.09 0.07 23 1 0.01 0.04 -0.06 -0.03 0.21 -0.08 0.04 0.07 0.12 24 1 -0.00 0.08 -0.03 -0.25 0.30 -0.11 0.02 -0.09 -0.05 25 8 0.01 0.00 -0.01 0.19 -0.03 -0.15 0.02 -0.01 -0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 27 1 -0.00 0.01 0.01 0.07 0.19 0.23 0.01 0.00 0.01 28 1 -0.02 -0.01 -0.01 -0.17 -0.06 -0.02 -0.01 -0.01 -0.01 29 1 -0.02 -0.01 -0.00 -0.16 -0.05 0.01 -0.01 -0.01 -0.01 30 1 -0.04 0.08 -0.04 -0.25 0.27 -0.12 -0.03 -0.10 -0.05 31 1 -0.02 0.04 -0.05 -0.07 0.18 -0.12 -0.04 0.05 0.12 32 1 -0.04 0.04 0.02 -0.19 -0.01 -0.09 0.03 -0.11 -0.07 33 8 0.00 -0.03 0.03 0.10 0.06 -0.06 0.01 0.07 -0.04 34 1 0.03 -0.02 -0.02 0.07 0.02 -0.17 -0.09 0.03 0.12 35 1 -0.25 0.04 -0.03 0.05 0.03 0.04 0.07 0.35 -0.08 36 8 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.01 0.03 -0.14 37 1 0.01 -0.29 0.86 -0.01 0.08 -0.25 0.03 -0.07 0.17 34 35 36 A A A Frequencies -- 642.8474 655.0126 674.3138 Red. masses -- 7.1175 5.1337 5.3933 Frc consts -- 1.7330 1.2977 1.4449 IR Inten -- 3.7816 37.0421 221.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 -0.05 0.11 0.04 0.05 0.04 0.04 2 6 -0.01 -0.02 -0.01 -0.08 0.08 -0.12 0.23 0.11 -0.13 3 6 0.01 -0.11 -0.03 -0.06 0.02 -0.02 0.16 0.01 -0.03 4 6 0.30 -0.18 -0.04 -0.03 -0.02 0.03 -0.10 0.12 0.06 5 6 0.28 0.20 0.05 -0.02 -0.07 -0.04 -0.12 0.13 0.01 6 6 -0.00 0.10 0.03 0.07 -0.02 0.03 -0.18 -0.00 0.02 7 6 -0.29 0.18 0.04 0.10 0.01 -0.03 -0.06 -0.13 -0.06 8 6 -0.27 -0.20 -0.05 0.10 0.07 0.05 -0.04 -0.19 -0.02 9 1 -0.17 -0.24 -0.07 0.15 0.04 0.04 -0.21 -0.11 -0.00 10 1 -0.19 0.24 0.05 0.06 0.00 -0.09 0.09 -0.03 -0.08 11 7 0.00 0.01 0.00 0.00 -0.01 0.01 -0.06 -0.01 0.01 12 8 -0.00 0.03 0.01 -0.05 0.03 0.00 0.12 -0.10 -0.03 13 8 -0.01 0.03 0.01 -0.04 -0.04 -0.02 0.12 0.10 0.03 14 1 0.17 0.25 0.06 -0.04 -0.03 -0.13 -0.02 0.10 -0.06 15 1 0.19 -0.24 -0.06 0.04 0.04 -0.01 -0.28 0.02 0.00 16 1 -0.00 -0.05 0.03 -0.11 0.27 -0.37 0.25 0.23 -0.30 17 6 -0.01 0.02 0.03 0.00 0.03 0.05 -0.03 -0.01 0.01 18 6 -0.09 0.03 0.07 -0.17 0.02 0.13 -0.11 0.02 -0.00 19 6 -0.08 -0.06 -0.04 -0.17 -0.09 -0.09 -0.09 -0.06 -0.01 20 6 0.01 -0.02 -0.03 0.01 -0.05 -0.04 0.01 0.04 -0.04 21 6 0.08 -0.02 -0.05 0.23 -0.02 -0.14 0.01 -0.01 0.03 22 6 0.08 0.07 0.05 0.23 0.09 0.08 -0.01 0.05 0.01 23 1 0.06 0.06 0.08 0.19 0.14 0.07 0.01 0.01 0.04 24 1 0.05 -0.06 -0.05 0.18 0.03 -0.20 -0.01 -0.15 0.09 25 8 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.08 -0.02 -0.05 26 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.02 0.01 0.00 27 1 -0.00 -0.00 0.00 -0.03 -0.04 -0.04 0.05 0.07 0.09 28 1 -0.02 -0.01 -0.01 -0.03 -0.04 -0.04 -0.05 -0.01 -0.00 29 1 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 -0.05 -0.02 -0.01 30 1 -0.04 -0.08 -0.05 -0.12 -0.04 -0.18 -0.11 -0.16 0.10 31 1 -0.05 0.03 0.09 -0.14 0.08 0.12 -0.11 -0.03 0.02 32 1 0.05 -0.09 -0.00 -0.08 0.12 0.05 -0.04 0.08 0.03 33 8 0.00 0.01 0.01 -0.01 -0.06 0.07 -0.01 -0.04 0.03 34 1 -0.03 -0.01 0.05 0.09 -0.03 -0.10 0.04 -0.01 -0.01 35 1 -0.00 -0.00 -0.01 -0.06 -0.19 0.06 0.02 -0.11 0.06 36 8 0.00 -0.00 -0.00 -0.00 -0.02 0.08 -0.03 -0.01 0.07 37 1 -0.00 0.00 -0.02 -0.02 0.06 -0.16 -0.02 -0.11 0.33 37 38 39 A A A Frequencies -- 716.7350 749.2447 766.4457 Red. masses -- 3.2097 3.7510 3.9564 Frc consts -- 0.9715 1.2407 1.3693 IR Inten -- 35.1379 3.6480 55.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.03 0.01 -0.00 0.12 0.06 0.06 2 6 0.01 0.00 0.01 -0.01 -0.04 0.02 0.00 -0.04 0.05 3 6 -0.00 0.06 -0.20 0.03 -0.00 0.00 -0.01 -0.04 0.15 4 6 0.00 -0.02 0.09 0.01 0.05 0.01 -0.01 -0.01 -0.09 5 6 0.00 0.03 -0.15 0.02 0.05 0.01 -0.01 -0.03 0.01 6 6 0.01 -0.03 0.10 -0.04 0.00 -0.01 0.02 0.05 -0.17 7 6 0.00 0.04 -0.15 0.01 -0.04 -0.02 -0.02 0.03 0.01 8 6 -0.00 -0.01 0.10 0.01 -0.05 -0.02 -0.01 0.05 -0.08 9 1 -0.01 -0.13 0.53 -0.03 -0.04 0.04 -0.01 -0.01 0.13 10 1 -0.01 0.00 -0.03 0.06 -0.03 0.04 -0.05 -0.11 0.42 11 7 0.00 -0.06 0.22 -0.03 -0.01 0.03 0.02 -0.08 0.28 12 8 -0.00 0.02 -0.06 0.02 -0.03 -0.02 -0.01 0.04 -0.08 13 8 -0.00 0.01 -0.07 0.02 0.04 0.00 -0.01 0.01 -0.09 14 1 0.00 -0.00 -0.01 0.07 0.01 0.05 -0.05 -0.11 0.36 15 1 -0.00 -0.15 0.58 -0.02 0.02 0.05 0.01 -0.03 0.04 16 1 -0.08 -0.13 0.25 0.04 -0.04 -0.02 0.10 0.22 -0.37 17 6 0.00 -0.01 0.01 -0.07 0.23 -0.17 0.05 0.01 -0.01 18 6 0.02 0.01 -0.01 0.04 -0.11 0.06 -0.08 0.00 0.04 19 6 0.02 0.00 0.00 -0.01 0.11 -0.08 -0.08 0.00 0.03 20 6 -0.00 0.01 -0.01 0.05 -0.20 0.15 -0.01 0.00 0.01 21 6 0.00 -0.00 0.00 -0.02 0.10 -0.07 -0.03 -0.02 -0.01 22 6 -0.00 0.01 -0.00 0.04 -0.11 0.08 -0.04 -0.04 -0.05 23 1 0.00 0.00 0.00 0.10 -0.30 0.22 -0.09 -0.04 -0.01 24 1 0.01 -0.03 0.02 -0.08 0.37 -0.27 -0.02 -0.01 -0.00 25 8 -0.01 0.00 0.01 -0.02 0.02 -0.00 0.08 -0.02 -0.06 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.03 0.02 27 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.07 0.10 0.11 28 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 0.01 29 1 0.01 0.00 -0.00 0.02 0.01 0.01 -0.04 -0.01 0.01 30 1 0.04 -0.02 0.01 -0.06 0.29 -0.22 -0.11 0.01 0.05 31 1 0.03 0.01 0.00 0.12 -0.37 0.25 -0.18 -0.05 0.00 32 1 -0.01 -0.05 -0.01 0.01 -0.03 0.02 0.14 0.09 0.01 33 8 0.01 0.00 0.01 -0.03 -0.01 0.03 -0.02 0.01 -0.04 34 1 -0.01 -0.01 0.03 -0.01 -0.00 0.03 -0.03 0.01 0.05 35 1 0.06 0.15 0.03 -0.00 -0.05 0.01 -0.09 -0.23 -0.04 36 8 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 37 1 -0.00 -0.06 0.15 0.00 0.01 -0.02 0.01 0.05 -0.13 40 41 42 A A A Frequencies -- 778.7022 819.0059 822.1049 Red. masses -- 4.9023 1.9037 1.2871 Frc consts -- 1.7514 0.7524 0.5125 IR Inten -- 4.1502 16.4815 14.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 0.05 -0.01 0.02 0.03 0.00 -0.00 0.01 2 6 0.07 -0.00 0.01 -0.09 -0.07 0.06 0.00 -0.00 0.02 3 6 -0.02 0.03 -0.11 -0.01 0.00 -0.01 0.00 0.00 -0.00 4 6 -0.03 -0.08 0.03 0.03 0.03 0.03 -0.00 -0.02 0.05 5 6 -0.04 -0.07 -0.05 0.05 0.03 0.03 -0.00 -0.02 0.05 6 6 0.05 -0.04 0.13 -0.04 -0.02 0.06 -0.00 -0.00 0.01 7 6 -0.05 0.08 -0.00 0.04 -0.02 -0.07 0.00 0.02 -0.06 8 6 -0.03 0.07 0.07 0.03 0.00 -0.06 -0.00 0.02 -0.05 9 1 -0.01 0.05 0.11 0.02 -0.14 0.45 -0.01 -0.11 0.40 10 1 -0.15 0.07 -0.19 0.09 -0.09 0.32 -0.01 -0.10 0.35 11 7 0.05 0.05 -0.18 -0.05 0.01 -0.05 0.00 0.00 -0.01 12 8 -0.02 0.04 0.06 0.01 -0.06 -0.00 -0.00 -0.00 0.00 13 8 -0.02 -0.07 0.04 0.01 0.06 0.03 -0.00 -0.00 0.00 14 1 -0.13 0.01 -0.19 0.12 0.06 -0.20 -0.00 0.08 -0.31 15 1 0.03 -0.06 0.10 0.05 0.07 -0.10 0.00 0.08 -0.32 16 1 -0.04 -0.02 0.10 -0.09 0.07 -0.13 0.01 0.04 -0.04 17 6 0.09 0.07 -0.05 0.02 0.01 -0.01 -0.00 -0.02 0.01 18 6 -0.13 0.03 0.10 -0.00 -0.03 0.06 -0.01 0.03 -0.04 19 6 -0.12 0.07 0.07 0.01 -0.05 0.08 -0.01 0.05 -0.05 20 6 -0.02 -0.06 0.05 -0.02 0.04 -0.03 0.01 -0.01 0.01 21 6 -0.08 -0.02 -0.06 0.00 -0.00 -0.04 0.01 -0.03 0.04 22 6 -0.08 -0.10 -0.09 -0.01 -0.01 -0.04 0.01 -0.02 0.03 23 1 -0.16 -0.21 0.07 -0.01 -0.09 0.03 -0.04 0.19 -0.13 24 1 -0.02 -0.01 -0.04 0.08 -0.16 0.10 -0.07 0.24 -0.17 25 8 0.14 -0.03 -0.11 0.02 -0.02 -0.01 -0.01 0.01 0.00 26 6 0.07 0.05 0.05 0.01 0.01 0.01 -0.00 -0.00 -0.00 27 1 0.13 0.19 0.22 0.02 0.04 0.02 -0.00 -0.02 -0.00 28 1 -0.07 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.06 -0.00 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 30 1 -0.13 0.02 0.12 -0.10 0.41 -0.26 0.09 -0.38 0.26 31 1 -0.28 -0.23 0.14 -0.13 0.30 -0.20 0.08 -0.24 0.16 32 1 0.28 0.02 0.03 0.01 0.03 0.00 -0.01 0.01 -0.00 33 8 -0.03 -0.01 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.02 34 1 -0.08 -0.02 0.17 -0.01 0.01 -0.02 0.00 0.01 -0.00 35 1 0.07 0.08 -0.00 -0.07 -0.12 0.01 -0.01 -0.02 0.00 36 8 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 37 1 -0.00 -0.04 0.12 0.01 0.03 -0.08 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 824.9634 833.3903 848.4515 Red. masses -- 1.9402 2.2575 2.1707 Frc consts -- 0.7780 0.9238 0.9206 IR Inten -- 2.7119 111.9658 85.1242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.06 0.02 0.07 0.01 0.01 -0.02 2 6 -0.10 -0.05 0.02 0.03 -0.04 0.08 0.05 -0.01 -0.00 3 6 -0.02 -0.00 0.00 0.02 -0.01 0.04 0.03 -0.00 0.01 4 6 0.03 0.05 -0.04 -0.01 -0.00 -0.09 -0.03 0.03 0.00 5 6 0.05 0.05 -0.04 -0.01 0.00 -0.07 -0.03 0.02 0.00 6 6 -0.04 -0.01 0.03 0.00 -0.03 0.11 0.02 -0.00 0.01 7 6 0.04 -0.04 0.02 -0.02 0.02 -0.02 -0.03 -0.02 -0.01 8 6 0.03 -0.02 0.03 -0.01 0.03 -0.03 -0.03 -0.04 -0.02 9 1 0.05 0.03 -0.18 -0.03 -0.05 0.26 -0.07 -0.03 0.05 10 1 0.10 0.06 -0.22 -0.04 -0.01 0.07 -0.04 -0.04 0.03 11 7 -0.06 0.01 -0.03 0.02 0.03 -0.09 0.07 0.00 -0.00 12 8 0.02 -0.07 -0.01 -0.01 0.00 0.03 -0.01 0.09 0.02 13 8 0.01 0.07 0.03 -0.00 -0.02 0.02 -0.01 -0.09 -0.02 14 1 0.12 -0.08 0.30 -0.05 -0.10 0.35 -0.05 0.03 0.01 15 1 0.04 -0.06 0.39 -0.03 -0.18 0.55 -0.07 0.00 0.02 16 1 -0.10 0.02 -0.07 0.15 0.22 -0.36 0.08 -0.05 0.03 17 6 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.09 -0.07 18 6 -0.02 0.06 0.03 0.01 -0.05 -0.09 0.01 -0.05 0.02 19 6 -0.01 0.06 0.03 -0.02 -0.05 -0.09 0.01 -0.07 0.04 20 6 -0.03 0.03 -0.02 0.04 -0.01 0.01 -0.03 0.11 -0.08 21 6 0.02 -0.09 0.00 -0.01 0.06 0.07 0.02 -0.08 0.08 22 6 0.00 -0.08 -0.02 0.01 0.06 0.06 0.02 -0.06 0.06 23 1 -0.14 0.29 -0.26 0.09 0.00 0.06 -0.10 0.37 -0.26 24 1 -0.04 0.34 -0.28 -0.06 -0.02 0.08 -0.15 0.50 -0.36 25 8 0.03 -0.01 -0.02 -0.04 0.02 0.03 0.00 -0.02 0.02 26 6 0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 27 1 0.03 0.03 0.05 -0.04 -0.06 -0.06 -0.01 0.01 -0.02 28 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 29 1 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 30 1 0.10 -0.23 0.22 -0.08 -0.10 -0.01 -0.11 0.34 -0.25 31 1 -0.04 -0.11 0.11 0.09 -0.06 -0.04 -0.04 0.20 -0.15 32 1 -0.01 0.01 0.00 0.05 0.08 0.00 0.04 -0.02 0.01 33 8 -0.00 0.00 -0.00 0.00 0.02 -0.07 -0.01 -0.01 0.03 34 1 0.01 0.01 -0.04 -0.02 0.02 0.02 -0.02 -0.01 0.04 35 1 -0.07 -0.08 0.00 -0.07 -0.25 -0.02 0.03 0.01 -0.00 36 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 37 1 0.00 0.02 -0.07 0.00 0.02 -0.04 -0.00 -0.01 0.03 46 47 48 A A A Frequencies -- 858.2458 878.4236 913.6158 Red. masses -- 4.7145 3.5773 2.6743 Frc consts -- 2.0460 1.6263 1.3152 IR Inten -- 19.0671 110.7127 23.9837 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.03 -0.13 -0.06 -0.15 0.15 0.09 -0.12 2 6 0.06 -0.00 -0.01 0.13 0.12 -0.09 -0.08 0.01 -0.14 3 6 -0.01 0.01 -0.07 0.03 -0.03 0.16 -0.06 -0.05 0.10 4 6 0.05 -0.16 0.01 0.01 -0.10 -0.11 0.01 0.09 -0.01 5 6 -0.00 -0.14 -0.01 -0.05 -0.09 -0.06 0.04 0.05 -0.01 6 6 -0.02 0.01 -0.05 0.02 -0.01 0.07 0.01 -0.02 0.03 7 6 -0.02 0.12 0.06 -0.03 0.10 -0.03 0.03 -0.03 -0.04 8 6 0.04 0.15 0.09 0.01 0.09 -0.07 0.01 -0.01 -0.05 9 1 0.14 0.19 -0.19 0.04 -0.05 0.38 0.03 -0.08 0.13 10 1 -0.09 0.14 -0.14 -0.09 -0.04 0.39 0.04 -0.10 0.24 11 7 -0.16 -0.02 0.04 -0.06 0.01 -0.05 -0.01 0.01 -0.02 12 8 0.03 -0.18 -0.06 0.01 -0.06 -0.01 0.00 0.00 0.01 13 8 0.01 0.19 0.04 0.01 0.05 0.03 -0.00 -0.00 0.00 14 1 -0.06 -0.06 -0.21 -0.17 -0.11 0.24 0.12 -0.03 0.16 15 1 0.17 -0.03 -0.26 -0.01 -0.21 0.26 0.07 0.09 0.15 16 1 -0.01 -0.06 0.12 0.31 -0.07 0.07 -0.33 -0.30 0.44 17 6 -0.01 0.06 -0.04 -0.03 0.01 -0.02 0.05 -0.01 0.02 18 6 0.00 -0.09 -0.08 0.02 0.05 0.08 -0.00 -0.04 -0.05 19 6 -0.04 -0.11 -0.06 0.06 0.05 0.07 -0.05 -0.03 -0.07 20 6 0.01 0.06 -0.04 -0.02 -0.00 -0.01 0.01 -0.01 0.01 21 6 -0.02 0.01 0.12 0.02 -0.04 -0.06 -0.05 0.05 0.05 22 6 0.01 0.01 0.08 -0.00 -0.03 -0.03 -0.01 0.02 0.03 23 1 0.01 0.20 -0.08 -0.04 -0.02 -0.01 -0.00 0.05 0.00 24 1 -0.18 0.29 -0.14 0.04 0.00 -0.07 -0.06 -0.09 0.12 25 8 -0.02 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.00 -0.00 26 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 27 1 -0.03 -0.03 -0.05 0.01 0.02 0.02 0.00 -0.01 -0.00 28 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 29 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 30 1 -0.20 0.14 -0.18 0.14 0.12 -0.03 -0.09 -0.14 0.05 31 1 0.01 0.03 -0.14 0.02 0.07 0.08 -0.03 -0.00 -0.09 32 1 0.24 0.01 0.02 -0.25 -0.09 -0.05 0.31 -0.04 -0.03 33 8 -0.02 -0.01 0.00 0.00 -0.02 0.10 -0.03 -0.05 0.11 34 1 -0.06 -0.02 0.12 0.05 -0.02 -0.04 -0.02 -0.06 0.08 35 1 0.07 0.08 0.02 0.03 0.12 0.01 -0.00 0.34 -0.02 36 8 -0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.02 0.02 37 1 -0.00 -0.03 0.08 -0.01 -0.00 0.00 -0.00 0.01 -0.06 49 50 51 A A A Frequencies -- 957.6122 973.1692 982.2728 Red. masses -- 1.4445 1.3667 1.8834 Frc consts -- 0.7805 0.7626 1.0707 IR Inten -- 4.7232 2.5026 54.6600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 0.01 -0.03 -0.04 -0.01 0.18 2 6 0.02 -0.03 0.04 -0.00 -0.00 0.02 0.03 -0.00 -0.08 3 6 0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 4 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 5 6 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.09 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.03 7 6 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 -0.06 8 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.04 9 1 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.03 0.05 -0.27 10 1 -0.02 0.02 -0.07 0.00 0.01 -0.04 -0.02 -0.10 0.45 11 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.02 0.02 -0.06 -0.00 0.02 -0.04 0.01 -0.16 0.49 15 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.04 0.12 -0.29 16 1 0.09 0.03 -0.08 0.04 0.03 -0.05 -0.13 -0.17 0.25 17 6 -0.01 0.04 -0.03 0.00 -0.00 -0.00 -0.03 0.03 -0.01 18 6 0.02 -0.09 0.07 -0.02 0.07 -0.05 -0.00 -0.02 -0.00 19 6 -0.02 0.07 -0.05 0.01 -0.05 0.03 -0.00 0.01 0.01 20 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 21 6 -0.02 0.05 -0.03 -0.02 0.07 -0.05 0.02 0.01 -0.04 22 6 0.02 -0.06 0.04 0.02 -0.08 0.07 0.01 -0.04 0.01 23 1 -0.10 0.35 -0.26 -0.13 0.49 -0.35 -0.06 0.18 -0.14 24 1 0.07 -0.27 0.20 0.09 -0.37 0.27 0.09 -0.10 0.06 25 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 29 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 30 1 0.10 -0.36 0.25 -0.06 0.26 -0.19 -0.02 -0.01 0.04 31 1 -0.12 0.52 -0.35 0.10 -0.41 0.28 -0.02 0.05 -0.05 32 1 -0.02 0.01 -0.03 -0.00 0.00 -0.02 0.02 -0.03 0.16 33 8 -0.01 -0.00 0.03 -0.00 -0.00 0.01 0.01 0.02 -0.09 34 1 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.04 0.03 -0.12 35 1 -0.01 -0.07 0.02 -0.02 -0.03 0.01 0.11 0.12 -0.06 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 37 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.05 52 53 54 A A A Frequencies -- 989.0566 992.9564 1018.2310 Red. masses -- 1.3497 1.8166 2.7204 Frc consts -- 0.7779 1.0553 1.6618 IR Inten -- 0.2967 54.3611 43.6541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.03 -0.00 0.15 0.00 -0.01 0.04 2 6 0.00 -0.00 -0.00 0.02 -0.00 -0.10 -0.00 0.01 -0.04 3 6 0.00 0.00 -0.00 0.00 -0.02 0.06 0.00 -0.01 0.01 4 6 0.00 0.02 -0.08 -0.00 0.05 -0.06 0.03 -0.17 -0.05 5 6 -0.00 -0.02 0.09 -0.00 -0.04 0.06 0.02 0.20 0.05 6 6 -0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.02 -0.00 0.00 7 6 -0.00 0.02 -0.09 -0.01 0.00 0.08 0.04 -0.19 -0.05 8 6 -0.00 -0.02 0.09 -0.00 0.01 -0.08 0.02 0.18 0.04 9 1 0.01 0.13 -0.48 0.02 -0.13 0.40 -0.26 0.31 0.11 10 1 -0.01 -0.14 0.48 -0.01 0.14 -0.41 -0.28 -0.39 -0.12 11 7 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 12 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 13 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 14 1 0.01 0.13 -0.48 0.04 0.07 -0.42 -0.30 0.36 0.10 15 1 -0.01 -0.12 0.45 0.03 -0.05 0.39 -0.23 -0.33 -0.09 16 1 -0.00 -0.01 0.01 -0.14 -0.19 0.27 -0.05 -0.07 0.10 17 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.01 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 19 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.00 -0.00 -0.01 22 6 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 23 1 -0.00 0.01 -0.01 -0.04 0.08 -0.06 -0.02 0.02 -0.00 24 1 0.01 -0.00 0.00 0.06 -0.04 0.01 0.00 -0.01 -0.01 25 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.03 -0.00 0.04 -0.02 0.00 0.02 31 1 -0.00 0.00 -0.00 -0.02 0.03 -0.04 -0.01 0.00 -0.02 32 1 -0.00 0.00 0.01 0.03 -0.03 0.15 0.02 -0.02 0.05 33 8 0.00 0.00 -0.01 0.01 0.01 -0.07 0.00 0.00 -0.02 34 1 0.00 0.00 -0.01 0.04 0.03 -0.13 0.01 0.00 -0.02 35 1 0.00 -0.01 -0.01 0.10 0.14 -0.07 0.01 0.06 0.02 36 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1027.1780 1038.7791 1042.8341 Red. masses -- 2.7016 4.1638 4.4149 Frc consts -- 1.6794 2.6472 2.8288 IR Inten -- 0.3635 175.8151 33.9055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.05 0.25 -0.07 0.09 -0.18 0.00 2 6 0.00 -0.00 -0.01 0.10 -0.25 0.02 -0.08 0.19 0.00 3 6 0.00 -0.00 0.01 0.05 -0.04 -0.03 -0.05 0.03 0.01 4 6 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 7 6 -0.00 -0.00 -0.00 -0.07 0.03 0.00 0.05 -0.02 -0.00 8 6 0.00 0.01 -0.00 0.01 0.05 0.02 -0.01 -0.04 -0.02 9 1 -0.01 0.01 0.01 0.00 0.06 -0.02 -0.00 -0.05 -0.00 10 1 -0.01 -0.01 -0.01 -0.24 -0.08 -0.01 0.20 0.07 0.02 11 7 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 12 8 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.01 0.01 -0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 15 1 -0.01 -0.01 0.01 -0.05 0.00 -0.05 0.05 0.01 0.02 16 1 -0.00 -0.03 0.03 0.10 -0.32 0.12 -0.06 0.28 -0.14 17 6 0.02 0.01 -0.00 -0.02 -0.04 0.05 -0.00 0.03 -0.03 18 6 -0.03 0.11 0.16 -0.03 0.02 0.00 -0.04 0.01 0.05 19 6 -0.02 -0.12 -0.15 -0.01 0.01 0.03 0.00 0.02 0.02 20 6 0.01 0.00 0.00 0.11 0.03 0.00 0.14 0.03 -0.01 21 6 -0.02 0.11 0.15 0.03 -0.03 -0.05 -0.01 -0.03 -0.04 22 6 -0.03 -0.12 -0.15 -0.07 -0.02 -0.05 -0.08 -0.06 -0.02 23 1 0.20 -0.15 -0.30 -0.12 -0.14 0.09 -0.22 0.05 -0.01 24 1 0.33 0.29 0.29 -0.05 -0.05 -0.10 -0.19 -0.15 -0.10 25 8 0.01 0.01 0.01 0.09 0.11 0.12 0.13 0.16 0.17 26 6 -0.02 -0.02 -0.01 -0.10 -0.12 -0.13 -0.14 -0.17 -0.18 27 1 -0.03 -0.03 -0.03 -0.07 -0.07 -0.07 -0.11 -0.10 -0.10 28 1 0.01 -0.00 -0.00 -0.07 -0.07 -0.10 -0.08 -0.09 -0.13 29 1 0.01 0.00 -0.01 -0.06 -0.09 -0.08 -0.07 -0.12 -0.10 30 1 0.28 -0.15 -0.33 -0.13 0.05 0.08 -0.08 0.02 0.09 31 1 0.25 0.24 0.26 -0.02 -0.09 0.08 -0.12 0.06 -0.02 32 1 -0.05 -0.01 0.04 -0.06 0.23 -0.04 0.12 -0.16 -0.02 33 8 0.00 0.00 -0.01 -0.03 0.00 0.06 0.02 -0.01 -0.03 34 1 0.02 0.01 -0.05 0.20 0.06 -0.48 -0.19 -0.06 0.46 35 1 0.02 0.01 -0.01 0.10 -0.14 0.01 -0.10 0.10 0.01 36 8 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 37 1 -0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.02 -0.06 58 59 60 A A A Frequencies -- 1129.3253 1134.5462 1137.3315 Red. masses -- 1.3485 2.3749 1.3419 Frc consts -- 1.0133 1.8011 1.0227 IR Inten -- 29.9486 269.3646 29.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.03 0.01 2 6 -0.01 -0.00 0.01 0.02 -0.01 0.03 -0.00 -0.03 -0.01 3 6 -0.01 0.04 0.01 -0.04 0.03 0.00 -0.01 0.06 0.01 4 6 0.03 -0.02 -0.00 -0.01 0.07 0.02 0.05 -0.05 -0.01 5 6 -0.02 -0.02 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.01 6 6 -0.00 0.02 0.01 0.28 0.03 0.01 -0.06 0.03 0.01 7 6 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.04 -0.02 -0.01 8 6 -0.02 -0.02 -0.01 -0.04 -0.10 -0.03 -0.04 -0.01 -0.00 9 1 -0.17 0.05 0.01 -0.02 -0.12 -0.04 -0.35 0.14 0.03 10 1 0.24 0.11 0.03 -0.30 -0.25 -0.07 0.51 0.26 0.08 11 7 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 0.01 0.00 12 8 -0.00 -0.00 -0.00 -0.03 -0.08 -0.02 0.00 0.01 0.00 13 8 0.00 -0.00 -0.00 -0.04 0.07 0.02 0.01 -0.02 -0.01 14 1 -0.23 0.09 0.02 -0.66 0.35 0.08 -0.30 0.09 0.02 15 1 0.18 0.06 0.02 0.22 0.21 0.06 0.30 0.09 0.03 16 1 0.14 -0.05 -0.01 0.11 -0.01 -0.03 0.11 -0.11 0.04 17 6 -0.01 0.02 0.04 0.01 -0.00 -0.01 0.02 -0.01 -0.01 18 6 0.06 -0.01 -0.04 -0.01 0.00 0.01 -0.03 0.00 0.01 19 6 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 20 6 -0.02 0.02 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.01 21 6 0.06 -0.01 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.02 22 6 -0.06 -0.02 -0.01 0.01 0.00 -0.00 0.03 0.01 -0.01 23 1 -0.37 0.02 0.17 0.07 -0.01 -0.03 0.21 -0.03 -0.10 24 1 0.46 0.21 0.11 -0.09 -0.04 -0.02 -0.25 -0.11 -0.06 25 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 27 1 0.05 0.06 0.07 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 28 1 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 29 1 -0.05 -0.03 -0.00 0.01 0.01 0.00 0.02 0.01 -0.00 30 1 -0.34 0.01 0.14 0.08 -0.01 -0.04 0.16 -0.01 -0.07 31 1 0.34 0.12 0.06 -0.08 -0.03 -0.02 -0.20 -0.08 -0.04 32 1 0.13 -0.05 -0.01 0.02 -0.01 0.01 0.08 -0.05 0.07 33 8 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 34 1 0.02 0.00 -0.04 -0.01 0.00 0.02 0.08 0.03 -0.19 35 1 -0.01 0.00 0.01 0.05 -0.01 -0.12 0.00 0.01 0.02 36 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1169.0752 1191.0649 1197.7458 Red. masses -- 1.2713 1.2829 1.5027 Frc consts -- 1.0237 1.0723 1.2702 IR Inten -- 1.3631 118.9390 13.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 0.01 0.00 -0.03 -0.02 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.01 3 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 6 6 -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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 9 1 0.00 -0.00 -0.00 -0.03 0.02 0.00 0.13 -0.07 -0.02 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.01 11 7 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.06 -0.02 -0.01 15 1 -0.00 -0.00 -0.00 0.04 0.02 0.01 -0.06 -0.04 -0.01 16 1 0.00 0.00 -0.00 -0.06 0.01 0.01 0.19 -0.03 -0.02 17 6 -0.00 -0.00 0.00 -0.09 -0.01 0.01 0.08 0.02 0.00 18 6 0.00 -0.00 0.00 0.02 0.03 0.03 0.04 0.00 -0.01 19 6 -0.00 0.00 -0.00 -0.02 0.02 0.03 -0.04 -0.03 -0.02 20 6 0.00 -0.00 0.00 0.06 0.01 -0.00 -0.07 0.01 0.04 21 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.06 -0.01 0.01 22 6 -0.00 0.00 -0.00 0.02 -0.03 -0.05 0.05 0.01 -0.01 23 1 0.00 -0.00 0.00 0.39 -0.09 -0.27 0.17 -0.01 -0.07 24 1 0.00 -0.01 0.00 -0.31 -0.19 -0.15 -0.26 -0.12 -0.07 25 8 0.01 -0.05 0.04 -0.04 -0.02 -0.01 -0.01 0.03 0.04 26 6 -0.03 0.11 -0.08 0.01 0.02 0.02 0.09 -0.03 -0.08 27 1 0.06 -0.23 0.16 -0.03 -0.06 -0.08 0.26 0.35 0.39 28 1 -0.24 -0.53 -0.33 0.02 -0.00 0.01 -0.33 -0.06 -0.09 29 1 0.32 0.25 0.53 0.01 0.02 -0.00 -0.30 -0.18 -0.00 30 1 0.00 -0.02 0.01 -0.40 0.07 0.24 -0.09 -0.02 0.00 31 1 0.00 0.00 -0.00 0.47 0.25 0.20 0.16 0.06 0.02 32 1 0.00 -0.00 0.00 0.05 0.06 -0.06 0.06 -0.17 0.14 33 8 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 34 1 -0.00 -0.00 0.00 -0.05 -0.02 0.12 0.11 0.04 -0.26 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.01 36 8 -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 -0.01 64 65 66 A A A Frequencies -- 1204.7857 1205.7918 1226.2372 Red. masses -- 1.4182 1.6169 1.8338 Frc consts -- 1.2129 1.3851 1.6246 IR Inten -- 66.7914 281.0045 164.8750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.01 -0.00 -0.07 -0.03 0.01 2 6 0.01 -0.04 -0.02 -0.00 0.01 0.02 0.01 -0.03 -0.02 3 6 0.03 -0.03 0.00 -0.04 0.01 -0.00 0.04 -0.03 0.01 4 6 0.02 0.02 0.00 0.07 -0.01 -0.00 0.06 0.02 0.00 5 6 -0.01 -0.01 -0.00 -0.04 0.01 0.00 -0.03 -0.01 -0.00 6 6 0.01 -0.00 -0.00 -0.12 -0.00 -0.00 -0.04 -0.01 -0.00 7 6 0.00 0.01 0.00 -0.04 -0.02 -0.00 -0.02 0.01 0.00 8 6 -0.02 0.02 0.00 0.07 -0.00 0.00 0.01 0.02 0.00 9 1 -0.21 0.11 0.03 0.58 -0.25 -0.05 -0.00 0.03 0.01 10 1 0.07 0.05 0.02 -0.28 -0.16 -0.05 -0.05 -0.01 0.00 11 7 -0.01 0.00 -0.00 -0.06 -0.00 -0.00 -0.03 -0.00 -0.00 12 8 0.00 0.00 0.00 0.04 0.06 0.02 0.02 0.02 0.01 13 8 0.00 -0.00 -0.00 0.05 -0.06 -0.01 0.02 -0.02 -0.01 14 1 -0.08 0.02 0.01 -0.26 0.12 0.02 -0.25 0.09 0.03 15 1 0.07 0.05 0.02 0.46 0.22 0.07 0.25 0.14 0.05 16 1 -0.29 0.05 0.03 0.16 -0.02 -0.02 -0.38 0.07 0.04 17 6 -0.11 -0.02 0.02 -0.05 -0.00 0.02 0.16 -0.00 -0.08 18 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.07 0.03 0.02 19 6 0.05 0.01 0.00 0.03 0.01 0.00 -0.08 -0.02 -0.00 20 6 -0.06 -0.00 0.02 -0.00 0.00 0.01 -0.03 -0.02 -0.02 21 6 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.03 0.02 0.04 22 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.02 23 1 0.12 -0.01 -0.06 0.06 -0.02 -0.04 -0.17 0.05 0.14 24 1 0.13 0.05 0.02 0.07 0.03 0.01 -0.21 -0.07 -0.02 25 8 -0.01 0.02 0.03 -0.00 -0.00 -0.00 0.02 0.01 0.00 26 6 0.06 -0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 0.18 0.25 0.28 0.00 0.01 0.01 -0.01 -0.01 -0.02 28 1 -0.21 -0.03 -0.06 -0.00 0.00 0.00 0.03 0.01 0.00 29 1 -0.19 -0.11 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 30 1 0.31 -0.02 -0.15 0.10 -0.00 -0.04 -0.24 -0.00 0.08 31 1 0.02 -0.00 0.01 -0.04 -0.02 -0.01 0.10 0.04 0.03 32 1 -0.08 0.28 -0.25 0.18 -0.04 -0.01 -0.54 0.24 -0.12 33 8 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 34 1 -0.17 -0.07 0.43 -0.03 -0.01 0.07 -0.08 -0.02 0.21 35 1 0.04 -0.05 -0.01 0.01 0.02 -0.06 0.05 -0.10 -0.05 36 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 67 68 69 A A A Frequencies -- 1254.2627 1261.9483 1295.3389 Red. masses -- 2.1078 2.7207 3.6771 Frc consts -- 1.9537 2.5528 3.6352 IR Inten -- 870.7299 61.4067 1631.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.03 -0.03 0.02 0.02 0.12 0.01 0.01 2 6 -0.07 0.02 0.01 0.05 -0.01 -0.01 0.09 -0.01 -0.01 3 6 0.18 -0.06 -0.01 -0.10 0.04 0.01 -0.13 -0.03 -0.01 4 6 0.05 0.04 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 5 6 -0.06 -0.03 -0.01 0.03 0.02 0.00 0.03 0.04 0.01 6 6 -0.03 -0.02 -0.01 0.01 0.01 0.00 -0.11 -0.01 -0.01 7 6 -0.03 0.04 0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.01 8 6 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.03 0.02 0.01 9 1 -0.13 0.10 0.02 0.10 -0.07 -0.01 0.29 -0.14 -0.03 10 1 -0.25 -0.09 -0.03 0.14 0.05 0.01 0.03 -0.04 -0.01 11 7 0.05 0.00 0.00 -0.03 -0.00 -0.00 0.25 0.01 0.01 12 8 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.08 -0.09 -0.02 13 8 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.09 0.08 0.02 14 1 -0.27 0.07 0.02 0.11 -0.02 -0.01 -0.05 0.08 0.02 15 1 0.11 0.07 0.03 -0.04 -0.03 -0.01 0.34 0.21 0.07 16 1 -0.46 0.23 -0.08 0.22 -0.13 0.06 0.03 0.01 -0.00 17 6 -0.01 0.02 0.02 0.06 0.03 0.02 -0.07 -0.10 -0.14 18 6 -0.04 -0.00 0.01 -0.07 0.01 0.04 0.02 0.04 0.05 19 6 0.04 -0.01 -0.02 0.06 -0.02 -0.05 -0.02 0.03 0.06 20 6 0.11 0.04 0.01 0.24 0.07 0.01 0.02 -0.04 -0.07 21 6 0.01 -0.00 -0.01 0.02 0.01 0.01 0.07 0.04 0.02 22 6 -0.02 -0.02 -0.02 -0.02 -0.04 -0.05 -0.06 0.03 0.06 23 1 -0.16 0.00 0.05 -0.39 0.01 0.16 -0.16 0.05 0.12 24 1 0.01 -0.00 -0.01 -0.13 -0.08 -0.06 -0.02 -0.01 -0.01 25 8 -0.08 -0.02 0.00 -0.17 -0.04 0.00 -0.03 -0.00 0.01 26 6 0.04 0.02 0.01 0.09 0.04 0.02 0.02 0.00 -0.01 27 1 0.05 0.05 0.05 0.09 0.08 0.07 0.05 0.07 0.08 28 1 -0.13 -0.04 -0.03 -0.26 -0.09 -0.05 -0.07 -0.02 -0.02 29 1 -0.13 -0.06 -0.02 -0.25 -0.11 -0.03 -0.07 -0.04 -0.01 30 1 -0.03 0.01 0.02 -0.14 0.01 0.06 0.22 0.00 -0.08 31 1 -0.14 -0.05 -0.02 -0.28 -0.09 -0.03 0.17 0.13 0.10 32 1 0.14 -0.23 0.11 -0.23 0.21 -0.12 -0.43 0.03 0.19 33 8 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.03 0.00 0.01 34 1 0.16 0.06 -0.40 -0.12 -0.05 0.30 0.11 0.04 -0.27 35 1 -0.14 0.08 0.16 0.11 -0.06 -0.10 0.05 0.03 0.08 36 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.02 -0.05 -0.00 -0.01 0.03 -0.00 -0.01 0.02 70 71 72 A A A Frequencies -- 1299.1888 1326.5060 1332.4673 Red. masses -- 3.1431 2.3580 1.6105 Frc consts -- 3.1257 2.4447 1.6847 IR Inten -- 889.0665 23.2385 6.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.02 0.03 0.06 0.01 0.04 0.01 -0.00 2 6 -0.02 -0.01 -0.05 -0.11 -0.03 -0.03 -0.02 -0.01 -0.01 3 6 0.06 0.07 0.02 0.12 0.17 0.04 0.02 0.03 0.01 4 6 0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.01 0.02 0.00 5 6 0.01 -0.02 -0.01 0.03 -0.05 -0.01 0.02 -0.00 -0.00 6 6 -0.11 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.06 -0.02 7 6 -0.03 -0.01 -0.00 -0.08 0.00 -0.00 -0.02 0.00 0.00 8 6 0.03 -0.02 -0.01 0.04 -0.04 -0.01 -0.01 0.01 0.00 9 1 0.23 -0.12 -0.02 0.28 -0.16 -0.04 0.17 -0.07 -0.02 10 1 -0.11 -0.06 -0.02 0.12 0.13 0.04 0.15 0.11 0.03 11 7 0.24 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 12 8 -0.07 -0.09 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 13 8 -0.08 0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.18 0.08 0.02 -0.36 0.14 0.03 -0.20 0.10 0.02 15 1 -0.01 -0.04 -0.01 -0.53 -0.33 -0.10 -0.20 -0.11 -0.03 16 1 0.13 -0.18 0.11 0.07 -0.19 0.09 -0.01 -0.02 0.00 17 6 0.07 0.09 0.12 -0.02 -0.06 -0.07 -0.01 -0.01 -0.01 18 6 -0.01 -0.03 -0.04 0.05 0.04 0.03 -0.08 -0.04 -0.03 19 6 0.02 -0.03 -0.05 -0.04 0.02 0.04 0.02 -0.01 -0.02 20 6 -0.03 0.04 0.06 0.02 -0.06 -0.09 -0.02 0.09 0.13 21 6 -0.06 -0.03 -0.02 0.05 0.03 0.03 -0.01 -0.02 -0.02 22 6 0.05 -0.02 -0.05 -0.06 0.02 0.04 0.07 -0.01 -0.04 23 1 0.13 -0.04 -0.09 0.09 -0.01 -0.04 -0.40 0.06 0.23 24 1 0.02 0.02 0.01 0.04 0.03 0.02 -0.27 -0.15 -0.12 25 8 0.04 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.01 -0.02 26 6 -0.03 -0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 27 1 -0.05 -0.06 -0.07 0.04 0.05 0.05 -0.04 -0.04 -0.03 28 1 0.07 0.02 0.02 -0.06 -0.01 -0.02 0.09 0.01 0.02 29 1 0.07 0.04 0.01 -0.06 -0.03 -0.00 0.08 0.04 -0.01 30 1 -0.16 -0.01 0.05 0.01 0.01 0.02 0.33 -0.05 -0.20 31 1 -0.15 -0.11 -0.09 -0.09 -0.04 -0.01 0.42 0.21 0.15 32 1 0.20 0.34 -0.46 -0.03 -0.04 0.16 -0.16 -0.03 0.12 33 8 0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 34 1 -0.13 -0.06 0.32 -0.08 -0.03 0.20 -0.00 -0.00 -0.00 35 1 -0.04 -0.12 0.12 -0.14 0.03 0.07 -0.04 0.04 0.02 36 8 -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 0.02 -0.04 0.00 0.00 -0.01 73 74 75 A A A Frequencies -- 1339.0479 1362.6511 1379.2313 Red. masses -- 1.9312 1.8347 1.4843 Frc consts -- 2.0402 2.0072 1.6636 IR Inten -- 47.0008 26.8772 17.8622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.07 0.10 -0.02 -0.05 -0.02 0.04 2 6 -0.06 -0.00 -0.01 -0.03 0.02 0.01 -0.01 0.05 0.00 3 6 0.06 0.06 0.01 0.03 -0.13 -0.04 0.02 -0.05 -0.02 4 6 -0.02 -0.06 -0.02 0.04 0.05 0.01 0.01 0.02 0.01 5 6 -0.02 -0.04 -0.01 -0.06 0.03 0.01 -0.03 0.02 0.01 6 6 -0.02 0.19 0.05 -0.01 -0.09 -0.03 0.01 -0.05 -0.01 7 6 0.00 -0.01 -0.00 0.04 0.05 0.01 0.02 0.02 0.01 8 6 0.07 -0.07 -0.02 -0.03 0.04 0.01 -0.02 0.02 0.00 9 1 -0.35 0.13 0.03 -0.12 0.08 0.02 -0.03 0.02 0.01 10 1 -0.42 -0.27 -0.08 -0.02 0.01 0.00 -0.00 0.01 0.00 11 7 0.01 0.05 0.01 0.04 -0.03 -0.01 -0.00 -0.02 -0.01 12 8 -0.03 -0.04 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 13 8 0.03 -0.03 -0.01 -0.03 0.03 0.01 -0.01 0.01 0.00 14 1 0.31 -0.22 -0.06 -0.02 0.02 0.00 0.01 0.00 -0.00 15 1 0.23 0.08 0.03 0.07 0.06 0.02 -0.01 0.00 -0.00 16 1 0.14 -0.13 0.05 0.43 -0.12 -0.07 0.15 -0.13 0.17 17 6 0.00 -0.04 -0.04 0.02 -0.01 0.01 0.01 -0.04 -0.05 18 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.00 19 6 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.08 0.00 0.03 20 6 0.00 0.02 0.02 0.00 -0.00 -0.01 0.02 -0.00 -0.01 21 6 0.03 0.01 0.01 0.00 0.01 0.01 0.08 0.04 0.03 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 23 1 -0.20 0.02 0.12 0.00 -0.01 0.01 -0.15 0.00 0.05 24 1 -0.16 -0.09 -0.06 -0.03 -0.01 -0.00 -0.23 -0.13 -0.09 25 8 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.02 28 1 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 29 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 30 1 0.19 -0.03 -0.11 -0.03 -0.00 0.01 0.24 -0.04 -0.15 31 1 0.17 0.09 0.07 -0.05 -0.03 -0.01 0.06 0.02 0.01 32 1 0.01 -0.08 0.15 0.03 -0.36 0.48 0.56 0.16 -0.41 33 8 0.01 -0.02 -0.02 0.03 -0.03 -0.05 0.00 0.01 0.02 34 1 -0.08 -0.03 0.20 -0.20 -0.08 0.50 0.03 0.01 -0.08 35 1 -0.08 0.01 0.04 -0.04 0.15 0.12 -0.12 -0.37 -0.17 36 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 76 77 78 A A A Frequencies -- 1388.1630 1410.1645 1440.2776 Red. masses -- 1.1166 1.5138 7.1945 Frc consts -- 1.2678 1.7736 8.7931 IR Inten -- 21.5333 24.6856 400.7674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 -0.04 0.05 -0.01 0.00 -0.01 2 6 -0.01 -0.06 -0.01 -0.10 0.02 -0.03 0.01 -0.01 0.00 3 6 -0.00 -0.00 0.01 0.03 -0.03 -0.03 -0.00 -0.07 -0.02 4 6 -0.00 0.00 -0.00 0.05 0.02 0.01 0.19 0.09 0.03 5 6 -0.00 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.03 -0.01 6 6 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 7 6 0.00 0.00 0.00 0.05 0.03 0.01 0.11 -0.03 -0.01 8 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.21 0.08 0.02 9 1 0.00 -0.00 -0.01 -0.10 0.02 0.00 0.43 -0.25 -0.06 10 1 -0.00 -0.00 0.00 -0.13 -0.07 -0.03 0.06 -0.07 -0.02 11 7 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 0.48 0.13 12 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.09 -0.20 -0.06 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.19 -0.05 14 1 0.01 -0.01 0.01 0.02 -0.03 -0.02 0.01 -0.09 -0.02 15 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.38 -0.26 -0.08 16 1 0.14 0.13 -0.34 0.52 -0.30 0.07 -0.01 0.01 -0.01 17 6 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.02 0.03 18 6 0.02 0.01 0.00 -0.03 -0.01 0.01 0.03 0.00 -0.01 19 6 -0.03 -0.00 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.02 0.02 21 6 0.03 0.01 0.01 -0.05 -0.02 -0.00 0.04 0.01 -0.01 22 6 -0.01 -0.01 -0.00 0.03 0.01 0.01 -0.03 -0.01 -0.00 23 1 -0.05 0.00 0.01 0.02 0.03 0.01 0.04 -0.03 -0.05 24 1 -0.09 -0.05 -0.03 0.13 0.08 0.06 -0.07 -0.05 -0.05 25 8 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 28 1 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.02 -0.01 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 30 1 0.07 -0.02 -0.05 -0.10 0.03 0.07 0.06 -0.02 -0.06 31 1 0.00 -0.00 -0.01 0.01 0.03 0.02 -0.06 -0.05 -0.05 32 1 0.14 0.19 -0.27 -0.40 0.37 -0.21 -0.01 -0.03 0.04 33 8 0.00 0.01 0.01 -0.02 0.01 0.02 0.00 -0.00 -0.00 34 1 0.01 0.01 -0.02 0.07 0.03 -0.19 -0.01 -0.00 0.02 35 1 0.18 0.74 0.33 -0.33 0.08 -0.05 0.03 -0.02 -0.00 36 8 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 37 1 -0.00 -0.01 0.01 0.00 0.03 -0.08 -0.00 -0.00 0.01 79 80 81 A A A Frequencies -- 1453.4892 1473.7364 1476.8156 Red. masses -- 2.4290 1.1747 3.6330 Frc consts -- 3.0235 1.5032 4.6684 IR Inten -- 14.5817 13.1178 106.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 2 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.01 3 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.14 -0.05 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.19 0.02 0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.21 -0.01 0.00 6 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.02 7 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.21 -0.02 -0.01 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.18 0.04 0.01 9 1 0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.22 0.26 0.06 10 1 0.04 0.03 0.01 0.01 0.01 0.00 0.23 0.27 0.07 11 7 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.16 0.04 12 8 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.02 13 8 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.06 -0.02 14 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.26 0.25 0.06 15 1 -0.03 -0.02 -0.00 0.00 0.01 0.00 0.23 0.29 0.08 16 1 -0.05 0.04 -0.02 0.01 -0.00 0.00 0.31 -0.09 0.01 17 6 0.02 -0.09 -0.12 -0.01 -0.01 -0.00 0.00 0.01 0.00 18 6 -0.14 -0.01 0.03 -0.01 0.01 0.02 0.01 0.00 0.00 19 6 0.12 0.04 0.01 0.04 -0.00 -0.02 -0.01 -0.00 -0.00 20 6 -0.00 -0.08 -0.11 0.01 -0.00 -0.01 -0.00 0.00 0.00 21 6 -0.14 -0.01 0.04 0.02 0.02 0.01 0.00 0.00 -0.00 22 6 0.13 0.04 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 23 1 -0.24 0.10 0.24 -0.08 0.00 0.03 0.01 -0.00 -0.01 24 1 0.20 0.19 0.18 -0.07 -0.03 -0.02 -0.01 -0.01 -0.00 25 8 0.00 0.02 0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 26 6 0.02 -0.00 -0.01 -0.05 -0.06 -0.06 0.00 0.00 0.00 27 1 -0.00 -0.06 -0.08 0.13 0.33 0.41 -0.01 -0.03 -0.03 28 1 -0.13 0.05 0.01 0.29 0.46 0.16 -0.02 -0.04 -0.01 29 1 -0.10 -0.05 0.08 0.38 0.13 0.40 -0.03 -0.01 -0.03 30 1 -0.20 0.10 0.21 -0.14 0.02 0.08 0.00 -0.00 -0.01 31 1 0.29 0.21 0.20 -0.07 -0.02 -0.00 -0.03 -0.01 -0.02 32 1 0.52 -0.03 -0.14 0.02 0.00 -0.01 -0.04 0.05 -0.04 33 8 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.02 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.01 35 1 0.13 -0.02 0.03 -0.01 -0.00 -0.00 -0.31 0.10 -0.03 36 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 37 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.03 -0.08 82 83 84 A A A Frequencies -- 1485.6663 1496.8874 1515.1040 Red. masses -- 1.0448 1.0596 1.8617 Frc consts -- 1.3587 1.3988 2.5180 IR Inten -- 12.6818 43.4996 7.6655 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 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.02 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.07 0.02 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.07 -0.02 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.03 -0.01 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 0.09 0.03 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.07 -0.02 9 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.41 0.16 0.04 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.33 -0.15 -0.04 11 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.36 0.15 0.04 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.36 -0.16 -0.04 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.09 0.01 -0.03 17 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 24 1 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 0.01 0.00 0.00 25 8 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 0.01 -0.04 0.03 0.04 -0.01 -0.03 -0.00 -0.00 -0.00 27 1 -0.15 0.57 -0.41 -0.09 -0.27 -0.34 0.00 0.00 0.00 28 1 -0.49 -0.05 -0.00 -0.39 0.46 0.17 0.00 0.01 0.00 29 1 0.46 0.15 -0.08 -0.24 -0.10 0.57 0.00 0.00 0.01 30 1 0.00 -0.02 0.01 0.04 -0.01 -0.03 0.01 -0.00 -0.00 31 1 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 32 1 -0.00 0.00 -0.00 -0.03 0.00 0.01 0.01 0.00 -0.02 33 8 -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 0.02 0.01 -0.04 35 1 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.49 -0.13 0.02 36 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.11 85 86 87 A A A Frequencies -- 1539.8784 1541.2597 1585.1348 Red. masses -- 1.6152 1.8576 6.1812 Frc consts -- 2.2565 2.5999 9.1507 IR Inten -- 157.7935 52.0375 55.4423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.05 -0.01 -0.01 -0.00 -0.01 0.01 2 6 -0.10 0.03 -0.01 -0.08 0.02 -0.01 -0.03 0.04 0.01 3 6 0.06 -0.01 0.01 0.04 -0.01 0.01 0.00 -0.25 -0.07 4 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.09 0.18 0.05 5 6 -0.04 0.03 0.01 -0.03 0.02 0.00 0.10 -0.22 -0.06 6 6 0.04 -0.02 -0.00 0.03 -0.01 -0.00 -0.03 0.40 0.11 7 6 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 -0.07 -0.22 -0.06 8 6 0.01 0.02 0.00 0.01 0.01 0.00 -0.09 0.16 0.04 9 1 0.06 -0.01 0.00 0.05 -0.01 0.00 0.33 -0.05 -0.01 10 1 0.10 0.07 0.03 0.08 0.05 0.02 0.28 -0.03 -0.00 11 7 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.13 -0.04 12 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 14 1 0.11 -0.04 -0.00 0.08 -0.03 -0.00 -0.31 -0.04 -0.02 15 1 0.13 0.06 0.02 0.09 0.04 0.02 -0.39 -0.10 -0.03 16 1 0.14 -0.06 -0.02 0.12 -0.05 -0.01 0.24 -0.04 -0.03 17 6 0.07 0.01 -0.01 -0.10 -0.02 0.01 0.00 0.00 0.00 18 6 -0.03 -0.03 -0.03 0.05 0.05 0.05 -0.00 -0.00 -0.00 19 6 -0.06 0.02 0.04 0.07 -0.02 -0.06 -0.01 0.00 0.01 20 6 0.08 0.02 0.00 -0.11 -0.02 0.01 0.01 -0.00 -0.01 21 6 -0.05 -0.04 -0.04 0.06 0.05 0.05 -0.00 0.00 0.00 22 6 -0.05 0.02 0.05 0.06 -0.03 -0.06 0.00 -0.00 -0.00 23 1 0.21 -0.01 -0.10 -0.27 0.02 0.12 -0.01 0.00 0.00 24 1 0.20 0.09 0.04 -0.26 -0.12 -0.06 0.00 0.00 0.01 25 8 -0.02 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 26 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 27 1 0.01 0.04 0.05 -0.02 -0.06 -0.07 0.00 0.00 0.00 28 1 0.03 0.09 0.03 -0.05 -0.11 -0.04 0.00 0.00 0.00 29 1 0.05 0.02 0.09 -0.07 -0.02 -0.10 0.00 0.00 0.00 30 1 0.23 -0.02 -0.11 -0.30 0.02 0.14 0.02 -0.00 -0.01 31 1 0.19 0.08 0.04 -0.27 -0.11 -0.07 0.01 0.01 -0.00 32 1 -0.10 0.03 -0.01 -0.05 0.02 -0.00 0.04 0.00 -0.02 33 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.01 -0.04 0.02 0.01 -0.06 0.00 0.00 -0.01 35 1 0.72 -0.23 0.12 0.61 -0.21 0.09 0.12 -0.03 0.02 36 8 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 37 1 -0.01 -0.06 0.16 -0.01 -0.05 0.14 -0.00 -0.01 0.02 88 89 90 A A A Frequencies -- 1611.9844 1630.7573 1642.1518 Red. masses -- 6.1501 5.3923 5.6610 Frc consts -- 9.4157 8.4489 8.9944 IR Inten -- 23.9134 358.7021 92.7445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.02 0.00 0.02 0.01 0.00 2 6 -0.00 -0.00 0.00 0.03 -0.01 0.02 0.01 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.20 -0.01 -0.01 -0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.29 0.07 0.02 -0.00 -0.00 -0.00 5 6 -0.01 -0.00 -0.00 -0.27 0.05 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.10 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.01 -0.01 -0.00 -0.27 -0.07 -0.02 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.30 -0.04 -0.01 -0.00 -0.00 -0.00 9 1 -0.00 0.01 0.00 -0.29 0.26 0.07 0.00 -0.00 -0.00 10 1 0.01 0.01 0.00 0.21 0.24 0.07 -0.01 -0.00 -0.00 11 7 0.00 -0.00 -0.00 0.07 0.00 0.00 -0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 13 8 -0.00 0.00 0.00 -0.02 0.03 0.01 0.00 -0.00 -0.00 14 1 -0.00 -0.01 -0.00 0.23 -0.22 -0.06 -0.00 0.00 0.00 15 1 -0.04 -0.02 -0.01 -0.28 -0.28 -0.08 -0.00 -0.00 -0.00 16 1 0.01 -0.01 0.00 -0.01 0.06 -0.04 -0.02 0.00 0.01 17 6 0.03 -0.19 -0.27 -0.00 0.01 0.01 -0.21 -0.07 -0.02 18 6 0.06 0.13 0.15 -0.00 -0.00 -0.00 0.29 0.12 0.06 19 6 0.13 -0.11 -0.20 -0.01 0.00 0.01 -0.24 -0.03 0.05 20 6 -0.04 0.21 0.30 0.01 -0.00 -0.01 0.17 0.06 0.03 21 6 -0.03 -0.12 -0.16 -0.00 0.00 0.00 -0.28 -0.11 -0.04 22 6 -0.15 0.10 0.19 0.01 -0.00 -0.01 0.28 0.02 -0.08 23 1 0.37 0.03 -0.10 -0.01 -0.00 -0.00 -0.28 0.10 0.24 24 1 0.23 0.01 -0.08 -0.00 0.00 0.00 0.25 0.18 0.16 25 8 0.02 -0.02 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 -0.04 -0.05 -0.06 0.00 0.00 0.00 -0.00 0.03 0.04 28 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.04 0.09 0.03 29 1 -0.00 0.01 0.01 0.00 0.00 -0.00 0.06 0.02 0.08 30 1 -0.37 -0.05 0.07 0.02 0.00 -0.00 0.19 -0.09 -0.20 31 1 -0.28 -0.04 0.04 0.01 0.00 -0.00 -0.35 -0.21 -0.17 32 1 0.29 0.01 -0.08 -0.01 0.01 -0.03 0.06 -0.02 0.01 33 8 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.02 0.01 -0.04 -0.01 -0.01 0.01 35 1 -0.01 0.00 -0.01 -0.08 0.12 -0.22 -0.02 -0.00 -0.00 36 8 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 91 92 93 A A A Frequencies -- 3002.2020 3017.2231 3049.6647 Red. masses -- 1.0830 1.0331 1.0830 Frc consts -- 5.7512 5.5411 5.9344 IR Inten -- 54.1037 72.7274 59.9843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.01 2 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.06 -0.04 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.05 -0.11 -0.08 -0.00 -0.00 -0.00 0.31 0.76 0.54 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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 0.31 -0.00 -0.11 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.01 -0.01 -0.26 0.62 -0.00 -0.00 0.00 29 1 -0.00 0.01 -0.00 -0.25 0.62 -0.02 -0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 32 1 0.25 0.71 0.64 -0.00 -0.01 -0.01 0.03 0.10 0.09 33 8 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 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 36 8 -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 94 95 96 A A A Frequencies -- 3078.5945 3137.1812 3158.0115 Red. masses -- 1.1069 1.1010 1.0882 Frc consts -- 6.1813 6.3845 6.3944 IR Inten -- 48.1589 27.6117 17.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 7 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 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.57 0.61 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.17 -0.14 -0.25 25 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.02 0.08 -0.05 -0.08 0.01 0.04 0.00 0.00 0.00 27 1 -0.01 0.02 -0.01 0.89 0.00 -0.33 -0.00 0.00 0.00 28 1 -0.03 -0.26 0.65 -0.01 0.09 -0.20 -0.00 0.00 -0.00 29 1 0.27 -0.65 -0.00 0.07 -0.20 0.02 0.00 -0.00 -0.00 30 1 0.00 -0.00 0.00 0.01 0.02 0.02 0.01 0.01 0.02 31 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 33 8 -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 -0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 8 -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 97 98 99 A A A Frequencies -- 3166.6821 3171.0355 3181.4947 Red. masses -- 1.0894 1.0888 1.0931 Frc consts -- 6.4366 6.4509 6.5189 IR Inten -- 17.3899 15.1504 15.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.04 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.44 0.85 0.24 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 1 0.08 -0.12 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.01 0.01 0.01 0.01 0.01 0.01 -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 0.04 -0.04 -0.06 -0.00 0.00 0.01 19 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.06 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 23 1 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.15 0.20 0.21 24 1 -0.00 0.00 0.00 -0.03 0.03 0.05 -0.48 0.39 0.71 25 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 -0.09 -0.12 -0.14 0.01 0.01 0.01 31 1 0.01 -0.00 -0.01 -0.47 0.40 0.75 0.04 -0.03 -0.06 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 8 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 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 -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 -0.00 100 101 102 A A A Frequencies -- 3188.3100 3205.8940 3214.3653 Red. masses -- 1.0884 1.0914 1.0921 Frc consts -- 6.5184 6.6089 6.6481 IR Inten -- 13.1071 10.3262 2.0410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.04 -0.07 -0.02 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 -0.01 -0.02 -0.01 6 6 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 0.05 -0.07 -0.02 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.11 0.03 10 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.52 0.77 0.21 11 7 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.22 -0.06 0.00 0.00 0.00 0.12 0.22 0.06 15 1 -0.51 0.79 0.20 -0.00 0.00 0.00 -0.03 0.04 0.01 16 1 -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 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.04 -0.05 -0.06 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 0.45 0.58 0.64 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.10 0.08 0.15 -0.00 0.00 0.00 32 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 8 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 -0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 -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 0.00 103 104 105 A A A Frequencies -- 3215.2394 3784.1759 3812.6412 Red. masses -- 1.0929 1.0662 1.0666 Frc consts -- 6.6565 8.9958 9.1350 IR Inten -- 2.8211 22.5889 17.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.04 -0.07 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.14 -0.21 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 7 -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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.43 0.79 0.22 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.13 0.20 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 8 0.00 0.00 -0.00 0.04 -0.05 0.01 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.58 0.79 -0.17 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 36 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.01 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.98 -0.16 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 290.10285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1695.679545 18661.963953 18771.847713 X 0.999991 0.002688 0.003426 Y -0.003659 0.945208 0.326449 Z -0.002361 -0.326458 0.945209 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05108 0.00464 0.00461 Rotational constants (GHZ): 1.06432 0.09671 0.09614 1 imaginary frequencies ignored. Zero-point vibrational energy 738149.4 (Joules/Mol) 176.42195 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.44 39.32 47.94 60.13 71.62 (Kelvin) 105.67 115.08 133.90 162.05 176.23 187.76 225.24 256.09 326.50 354.86 385.81 401.92 427.82 451.41 470.17 573.31 613.70 614.47 622.47 662.41 700.17 728.74 781.77 791.86 804.51 830.46 915.92 924.91 942.42 970.19 1031.22 1078.00 1102.74 1120.38 1178.37 1182.83 1186.94 1199.06 1220.73 1234.82 1263.86 1314.49 1377.79 1400.17 1413.27 1423.03 1428.64 1465.01 1477.88 1494.57 1500.41 1624.85 1632.36 1636.37 1682.04 1713.68 1723.29 1733.42 1734.87 1764.28 1804.60 1815.66 1863.70 1869.24 1908.55 1917.12 1926.59 1960.55 1984.41 1997.26 2028.91 2072.24 2091.25 2120.38 2124.81 2137.54 2153.69 2179.90 2215.54 2217.53 2280.66 2319.29 2346.30 2362.69 4319.50 4341.11 4387.79 4429.41 4513.70 4543.67 4556.15 4562.41 4577.46 4587.27 4612.57 4624.75 4626.01 5444.59 5485.54 Zero-point correction= 0.281146 (Hartree/Particle) Thermal correction to Energy= 0.301772 Thermal correction to Enthalpy= 0.302716 Thermal correction to Gibbs Free Energy= 0.228801 Sum of electronic and zero-point Energies= -1012.141972 Sum of electronic and thermal Energies= -1012.121347 Sum of electronic and thermal Enthalpies= -1012.120403 Sum of electronic and thermal Free Energies= -1012.194318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 189.365 76.281 155.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.740 Vibrational 187.587 70.320 77.935 Vibration 1 0.593 1.985 6.458 Vibration 2 0.593 1.984 6.014 Vibration 3 0.594 1.983 5.621 Vibration 4 0.594 1.980 5.172 Vibration 5 0.595 1.978 4.826 Vibration 6 0.599 1.967 4.059 Vibration 7 0.600 1.963 3.891 Vibration 8 0.602 1.954 3.595 Vibration 9 0.607 1.939 3.223 Vibration 10 0.610 1.930 3.061 Vibration 11 0.612 1.923 2.939 Vibration 12 0.620 1.895 2.591 Vibration 13 0.628 1.869 2.349 Vibration 14 0.651 1.800 1.903 Vibration 15 0.661 1.768 1.754 Vibration 16 0.673 1.732 1.608 Vibration 17 0.680 1.712 1.538 Vibration 18 0.691 1.679 1.432 Vibration 19 0.702 1.647 1.342 Vibration 20 0.710 1.622 1.276 Vibration 21 0.765 1.473 0.968 Vibration 22 0.788 1.412 0.870 Vibration 23 0.789 1.411 0.868 Vibration 24 0.794 1.399 0.850 Vibration 25 0.818 1.338 0.765 Vibration 26 0.843 1.280 0.692 Vibration 27 0.862 1.236 0.642 Vibration 28 0.898 1.154 0.558 Vibration 29 0.906 1.139 0.543 Vibration 30 0.915 1.120 0.526 Vibration 31 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.574293-105 -105.240867 -242.326051 Total V=0 0.119489D+25 24.077328 55.440097 Vib (Bot) 0.338924-120 -120.469898 -277.392192 Vib (Bot) 1 0.947747D+01 0.976693 2.248918 Vib (Bot) 2 0.757685D+01 0.879489 2.025097 Vib (Bot) 3 0.621260D+01 0.793273 1.826579 Vib (Bot) 4 0.495009D+01 0.694613 1.599406 Vib (Bot) 5 0.415306D+01 0.618369 1.423846 Vib (Bot) 6 0.280678D+01 0.448208 1.032036 Vib (Bot) 7 0.257486D+01 0.410753 0.945793 Vib (Bot) 8 0.220814D+01 0.344026 0.792148 Vib (Bot) 9 0.181746D+01 0.259464 0.597438 Vib (Bot) 10 0.166745D+01 0.222053 0.511295 Vib (Bot) 11 0.156200D+01 0.193681 0.445967 Vib (Bot) 12 0.129272D+01 0.111505 0.256751 Vib (Bot) 13 0.112922D+01 0.052777 0.121523 Vib (Bot) 14 0.869087D+00 -0.060937 -0.140312 Vib (Bot) 15 0.792570D+00 -0.100963 -0.232475 Vib (Bot) 16 0.721391D+00 -0.141829 -0.326573 Vib (Bot) 17 0.688481D+00 -0.162108 -0.373267 Vib (Bot) 18 0.640514D+00 -0.193471 -0.445484 Vib (Bot) 19 0.601377D+00 -0.220853 -0.508534 Vib (Bot) 20 0.572892D+00 -0.241927 -0.557058 Vib (Bot) 21 0.447800D+00 -0.348916 -0.803408 Vib (Bot) 22 0.409585D+00 -0.387656 -0.892610 Vib (Bot) 23 0.408910D+00 -0.388372 -0.894261 Vib (Bot) 24 0.401907D+00 -0.395875 -0.911535 Vib (Bot) 25 0.369313D+00 -0.432605 -0.996111 Vib (Bot) 26 0.341711D+00 -0.466342 -1.073791 Vib (Bot) 27 0.322612D+00 -0.491320 -1.131305 Vib (Bot) 28 0.290660D+00 -0.536615 -1.235601 Vib (Bot) 29 0.285038D+00 -0.545097 -1.255132 Vib (Bot) 30 0.278181D+00 -0.555672 -1.279483 Vib (Bot) 31 0.264744D+00 -0.577174 -1.328993 Vib (V=0) 0.705175D+09 8.848297 20.373956 Vib (V=0) 1 0.999065D+01 0.999594 2.301650 Vib (V=0) 2 0.809333D+01 0.908127 2.091040 Vib (V=0) 3 0.673269D+01 0.828188 1.906974 Vib (V=0) 4 0.547528D+01 0.738406 1.700243 Vib (V=0) 5 0.468305D+01 0.670529 1.543951 Vib (V=0) 6 0.335096D+01 0.525170 1.209248 Vib (V=0) 7 0.312295D+01 0.494565 1.138779 Vib (V=0) 8 0.276404D+01 0.441544 1.016692 Vib (V=0) 9 0.238498D+01 0.377485 0.869191 Vib (V=0) 10 0.224080D+01 0.350403 0.806833 Vib (V=0) 11 0.214007D+01 0.330429 0.760840 Vib (V=0) 12 0.188605D+01 0.275553 0.634484 Vib (V=0) 13 0.173496D+01 0.239290 0.550985 Vib (V=0) 14 0.150265D+01 0.176859 0.407232 Vib (V=0) 15 0.143711D+01 0.157489 0.362631 Vib (V=0) 16 0.137773D+01 0.139163 0.320435 Vib (V=0) 17 0.135089D+01 0.130619 0.300761 Vib (V=0) 18 0.131256D+01 0.118120 0.271982 Vib (V=0) 19 0.128208D+01 0.107916 0.248486 Vib (V=0) 20 0.126040D+01 0.100508 0.231428 Vib (V=0) 21 0.117121D+01 0.068635 0.158039 Vib (V=0) 22 0.114634D+01 0.059315 0.136577 Vib (V=0) 23 0.114592D+01 0.059153 0.136204 Vib (V=0) 24 0.114151D+01 0.057478 0.132348 Vib (V=0) 25 0.112160D+01 0.049840 0.114760 Vib (V=0) 26 0.110561D+01 0.043603 0.100399 Vib (V=0) 27 0.109504D+01 0.039432 0.090795 Vib (V=0) 28 0.107835D+01 0.032758 0.075428 Vib (V=0) 29 0.107554D+01 0.031627 0.072823 Vib (V=0) 30 0.107218D+01 0.030266 0.069690 Vib (V=0) 31 0.106576D+01 0.027661 0.063692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194215D+09 8.288282 19.084474 Rotational 0.872468D+07 6.940750 15.981667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001442 0.000000439 0.000001063 2 6 0.000003426 -0.000006196 -0.000002723 3 6 0.000001254 0.000000004 -0.000000005 4 6 -0.000000350 -0.000001382 0.000000127 5 6 -0.000001587 0.000000056 -0.000001797 6 6 0.000003116 -0.000000926 -0.000001637 7 6 0.000000584 0.000002556 0.000000746 8 6 0.000000031 0.000001607 -0.000000357 9 1 0.000000051 0.000001863 0.000000714 10 1 0.000000549 0.000001945 0.000000637 11 7 -0.000001947 0.000008894 -0.000008021 12 8 0.000001770 -0.000003094 0.000004135 13 8 0.000001568 -0.000001794 0.000003771 14 1 -0.000000638 -0.000000886 -0.000001517 15 1 0.000000608 -0.000001037 -0.000001177 16 1 -0.000001861 0.000002172 0.000000985 17 6 -0.000001317 -0.000000028 0.000002445 18 6 -0.000000540 -0.000000473 0.000001200 19 6 -0.000000717 -0.000000463 0.000001010 20 6 -0.000002267 -0.000001751 -0.000001197 21 6 -0.000000499 -0.000000383 -0.000000786 22 6 -0.000000157 -0.000000882 -0.000002305 23 1 0.000000496 -0.000001051 -0.000001472 24 1 0.000000397 -0.000001219 -0.000000994 25 8 0.000001393 -0.000000452 0.000001640 26 6 0.000000401 -0.000000100 0.000001293 27 1 -0.000000139 -0.000000462 0.000000724 28 1 -0.000000562 -0.000000741 0.000001972 29 1 -0.000000545 0.000000934 0.000001261 30 1 -0.000000474 0.000000123 0.000001619 31 1 -0.000000823 0.000000021 0.000001771 32 1 -0.000000758 -0.000000751 -0.000000578 33 8 -0.000002278 -0.000002055 -0.000000730 34 1 0.000000733 -0.000000976 0.000000338 35 1 -0.000003181 0.000002959 -0.000000162 36 8 -0.000000792 0.000007601 -0.000000325 37 1 0.000003613 -0.000004072 -0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008894 RMS 0.000002108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009371 RMS 0.000001672 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03779 0.00039 0.00161 0.00321 0.00351 Eigenvalues --- 0.00372 0.00436 0.00520 0.01274 0.01365 Eigenvalues --- 0.01542 0.01578 0.01716 0.01765 0.01783 Eigenvalues --- 0.01935 0.01988 0.02115 0.02167 0.02208 Eigenvalues --- 0.02283 0.02377 0.02450 0.02591 0.02717 Eigenvalues --- 0.02739 0.02844 0.02881 0.03110 0.03604 Eigenvalues --- 0.04389 0.04802 0.05617 0.06241 0.06608 Eigenvalues --- 0.07461 0.08531 0.08567 0.09528 0.10864 Eigenvalues --- 0.10915 0.11144 0.11333 0.11568 0.11863 Eigenvalues --- 0.11872 0.12584 0.12602 0.12773 0.15092 Eigenvalues --- 0.15736 0.16363 0.17251 0.17496 0.17624 Eigenvalues --- 0.17965 0.18207 0.18278 0.18659 0.19277 Eigenvalues --- 0.19338 0.19674 0.20183 0.21241 0.22020 Eigenvalues --- 0.22084 0.24694 0.26297 0.26858 0.28025 Eigenvalues --- 0.29676 0.30702 0.32170 0.32280 0.32549 Eigenvalues --- 0.32810 0.33127 0.33955 0.34206 0.34249 Eigenvalues --- 0.35236 0.35466 0.35507 0.35680 0.35886 Eigenvalues --- 0.36127 0.36441 0.36581 0.37377 0.38657 Eigenvalues --- 0.39014 0.40525 0.41383 0.42750 0.43804 Eigenvalues --- 0.44871 0.45692 0.45840 0.48244 0.49581 Eigenvalues --- 0.51376 0.51534 0.52138 0.52192 0.66988 Eigenvectors required to have negative eigenvalues: R37 R7 R5 R15 D20 1 0.80660 -0.52830 0.10856 0.06357 0.06283 D2 D4 D19 D7 D8 1 0.05956 -0.05952 0.05910 -0.05799 0.05697 Angle between quadratic step and forces= 77.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029415 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00000 0.00000 -0.00001 -0.00001 2.86227 R2 2.86703 0.00000 0.00000 0.00000 0.00000 2.86703 R3 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R4 2.75078 0.00000 0.00000 0.00001 0.00001 2.75080 R5 2.74947 0.00000 0.00000 0.00000 0.00000 2.74947 R6 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R7 2.45462 0.00000 0.00000 -0.00003 -0.00003 2.45458 R8 2.67906 -0.00000 0.00000 -0.00001 -0.00001 2.67905 R9 2.68077 -0.00000 0.00000 -0.00000 -0.00000 2.68077 R10 2.60193 0.00000 0.00000 0.00000 0.00000 2.60193 R11 2.04460 0.00000 0.00000 -0.00000 -0.00000 2.04460 R12 2.64728 0.00000 0.00000 -0.00000 -0.00000 2.64728 R13 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R14 2.64920 -0.00000 0.00000 0.00000 0.00000 2.64920 R15 2.69714 0.00000 0.00000 0.00000 0.00000 2.69715 R16 2.59914 0.00000 0.00000 -0.00000 -0.00000 2.59914 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R19 2.34925 -0.00000 0.00000 -0.00001 -0.00001 2.34924 R20 2.34920 0.00001 0.00000 0.00001 0.00001 2.34921 R21 2.63401 0.00000 0.00000 0.00000 0.00000 2.63402 R22 2.64063 0.00000 0.00000 0.00000 0.00000 2.64063 R23 2.63261 -0.00000 0.00000 -0.00001 -0.00001 2.63261 R24 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R25 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R26 2.04258 -0.00000 0.00000 -0.00000 -0.00000 2.04258 R27 2.63969 0.00000 0.00000 -0.00000 -0.00000 2.63969 R28 2.58158 -0.00000 0.00000 -0.00001 -0.00001 2.58157 R29 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R30 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R31 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R32 2.69731 -0.00000 0.00000 -0.00000 -0.00000 2.69731 R33 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05486 R34 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R35 2.06528 -0.00000 0.00000 0.00000 0.00000 2.06528 R36 1.82605 0.00000 0.00000 -0.00000 -0.00000 1.82605 R37 2.56938 0.00000 0.00000 0.00011 0.00011 2.56950 R38 1.82377 -0.00000 0.00000 -0.00000 -0.00000 1.82377 A1 1.96500 -0.00000 0.00000 0.00001 0.00001 1.96500 A2 1.91107 0.00000 0.00000 -0.00001 -0.00001 1.91106 A3 1.89705 0.00000 0.00000 0.00002 0.00002 1.89708 A4 1.87440 0.00000 0.00000 0.00000 0.00000 1.87440 A5 1.93098 -0.00000 0.00000 -0.00002 -0.00002 1.93096 A6 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A7 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A8 1.93830 0.00000 0.00000 0.00004 0.00004 1.93834 A9 1.85115 -0.00000 0.00000 -0.00008 -0.00008 1.85107 A10 1.94332 -0.00000 0.00000 0.00001 0.00001 1.94333 A11 1.83777 0.00000 0.00000 0.00001 0.00001 1.83778 A12 1.79805 -0.00000 0.00000 -0.00001 -0.00001 1.79803 A13 2.15474 0.00000 0.00000 0.00001 0.00001 2.15475 A14 2.09078 -0.00000 0.00000 -0.00001 -0.00001 2.09078 A15 2.03486 -0.00000 0.00000 0.00000 0.00000 2.03486 A16 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A17 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A18 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A19 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A20 2.10726 -0.00000 0.00000 -0.00001 -0.00001 2.10726 A21 2.08515 0.00000 0.00000 0.00001 0.00001 2.08516 A22 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A23 2.09311 0.00001 0.00000 0.00002 0.00002 2.09314 A24 2.09370 -0.00001 0.00000 -0.00002 -0.00002 2.09369 A25 2.08471 0.00000 0.00000 0.00000 0.00000 2.08472 A26 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A27 2.11057 -0.00000 0.00000 0.00000 0.00000 2.11057 A28 2.13309 0.00000 0.00000 -0.00000 -0.00000 2.13309 A29 2.07177 -0.00000 0.00000 0.00000 0.00000 2.07177 A30 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A31 2.07753 0.00001 0.00000 0.00002 0.00002 2.07755 A32 2.07705 -0.00000 0.00000 -0.00001 -0.00001 2.07703 A33 2.12861 -0.00000 0.00000 -0.00001 -0.00001 2.12860 A34 2.11850 -0.00000 0.00000 -0.00001 -0.00001 2.11850 A35 2.10901 0.00000 0.00000 0.00001 0.00001 2.10902 A36 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 A37 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A38 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 A39 2.07099 -0.00000 0.00000 -0.00001 -0.00001 2.07098 A40 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A41 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A42 2.11273 0.00000 0.00000 0.00000 0.00000 2.11273 A43 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A44 2.17287 -0.00000 0.00000 -0.00000 -0.00000 2.17287 A45 2.02605 0.00000 0.00000 0.00000 0.00000 2.02605 A46 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A47 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A48 2.11052 0.00000 0.00000 -0.00000 -0.00000 2.11052 A49 2.11927 -0.00000 0.00000 0.00000 0.00000 2.11927 A50 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A51 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A52 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06483 A53 1.84729 0.00000 0.00000 0.00000 0.00000 1.84729 A54 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A55 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94101 A56 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A57 1.91034 0.00000 0.00000 0.00000 0.00000 1.91035 A58 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A59 1.88276 -0.00000 0.00000 -0.00000 -0.00000 1.88275 A60 1.81520 -0.00001 0.00000 -0.00021 -0.00021 1.81499 A61 3.13875 0.00001 0.00000 0.00013 0.00013 3.13888 A62 3.14955 -0.00000 0.00000 -0.00010 -0.00010 3.14945 D1 -3.08589 -0.00000 0.00000 -0.00010 -0.00010 -3.08599 D2 0.91450 -0.00000 0.00000 -0.00017 -0.00017 0.91432 D3 -1.02680 0.00000 0.00000 -0.00013 -0.00013 -1.02694 D4 -1.00212 -0.00000 0.00000 -0.00010 -0.00010 -1.00222 D5 2.99826 -0.00000 0.00000 -0.00018 -0.00018 2.99809 D6 1.05696 0.00000 0.00000 -0.00013 -0.00013 1.05683 D7 1.05163 0.00000 0.00000 -0.00009 -0.00009 1.05154 D8 -1.23117 -0.00000 0.00000 -0.00017 -0.00017 -1.23134 D9 3.11071 0.00000 0.00000 -0.00013 -0.00013 3.11059 D10 -1.17899 -0.00000 0.00000 0.00040 0.00040 -1.17859 D11 1.96309 0.00000 0.00000 0.00049 0.00049 1.96358 D12 2.99924 0.00000 0.00000 0.00041 0.00041 2.99965 D13 -0.14186 0.00000 0.00000 0.00049 0.00049 -0.14136 D14 0.94756 0.00000 0.00000 0.00042 0.00042 0.94798 D15 -2.19353 0.00000 0.00000 0.00051 0.00051 -2.19303 D16 3.11437 0.00000 0.00000 0.00029 0.00029 3.11466 D17 0.94836 0.00000 0.00000 0.00029 0.00029 0.94864 D18 -1.09768 0.00000 0.00000 0.00030 0.00030 -1.09738 D19 0.51576 -0.00000 0.00000 -0.00013 -0.00013 0.51562 D20 -2.70899 -0.00000 0.00000 -0.00015 -0.00015 -2.70914 D21 2.79629 0.00000 0.00000 -0.00004 -0.00004 2.79625 D22 -0.42845 0.00000 0.00000 -0.00006 -0.00006 -0.42851 D23 -1.55034 0.00000 0.00000 -0.00005 -0.00005 -1.55039 D24 1.50810 0.00000 0.00000 -0.00006 -0.00006 1.50803 D25 0.66367 -0.00000 0.00000 0.00081 0.00081 0.66448 D26 2.87237 0.00000 0.00000 0.00079 0.00079 2.87316 D27 -1.37429 0.00000 0.00000 0.00083 0.00083 -1.37346 D28 3.05696 -0.00000 0.00000 -0.00004 -0.00004 3.05693 D29 -0.09016 -0.00000 0.00000 -0.00004 -0.00004 -0.09019 D30 -0.00394 -0.00000 0.00000 -0.00002 -0.00002 -0.00396 D31 3.13213 -0.00000 0.00000 -0.00002 -0.00002 3.13210 D32 -3.06082 0.00000 0.00000 0.00003 0.00003 -3.06079 D33 0.08443 0.00000 0.00000 0.00002 0.00002 0.08445 D34 0.00320 0.00000 0.00000 0.00002 0.00002 0.00322 D35 -3.13473 -0.00000 0.00000 0.00000 0.00000 -3.13472 D36 0.00198 0.00000 0.00000 0.00002 0.00002 0.00200 D37 3.13827 0.00000 0.00000 0.00001 0.00001 3.13828 D38 -3.13415 -0.00000 0.00000 0.00002 0.00002 -3.13414 D39 0.00213 0.00000 0.00000 0.00001 0.00001 0.00214 D40 0.00091 -0.00000 0.00000 -0.00001 -0.00001 0.00090 D41 3.13585 0.00000 0.00000 0.00002 0.00002 3.13586 D42 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D43 -0.00051 0.00000 0.00000 0.00003 0.00003 -0.00048 D44 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D45 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D46 -3.13657 -0.00000 0.00000 -0.00002 -0.00002 -3.13659 D47 -0.00113 -0.00000 0.00000 -0.00002 -0.00002 -0.00116 D48 0.00343 -0.00000 0.00000 0.00003 0.00003 0.00345 D49 -3.13927 0.00000 0.00000 0.00005 0.00005 -3.13922 D50 3.13838 -0.00000 0.00000 0.00005 0.00005 3.13843 D51 -0.00432 0.00000 0.00000 0.00008 0.00008 -0.00424 D52 -0.00051 -0.00000 0.00000 -0.00001 -0.00001 -0.00052 D53 3.13741 0.00000 0.00000 0.00001 0.00001 3.13741 D54 -3.13586 -0.00000 0.00000 -0.00001 -0.00001 -3.13587 D55 0.00206 0.00000 0.00000 0.00001 0.00001 0.00206 D56 3.13703 0.00000 0.00000 0.00009 0.00009 3.13712 D57 -0.01368 0.00000 0.00000 0.00009 0.00009 -0.01359 D58 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D59 3.12744 0.00000 0.00000 0.00000 0.00000 3.12744 D60 -3.13239 -0.00000 0.00000 -0.00009 -0.00009 -3.13248 D61 0.00832 -0.00000 0.00000 -0.00009 -0.00009 0.00823 D62 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D63 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D64 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D65 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13914 D66 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D67 0.00657 -0.00000 0.00000 0.00000 0.00000 0.00657 D68 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D69 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D70 -3.13632 -0.00000 0.00000 -0.00001 -0.00001 -3.13633 D71 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D72 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D73 3.13401 0.00000 0.00000 0.00002 0.00002 3.13403 D74 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D75 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D76 0.00142 0.00000 0.00000 -0.00004 -0.00004 0.00138 D77 3.13826 0.00000 0.00000 -0.00003 -0.00003 3.13823 D78 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D79 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D80 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D81 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14125 0.00000 0.00000 0.00011 0.00011 -3.14114 D83 -1.06816 0.00000 0.00000 0.00011 0.00011 -1.06806 D84 1.06877 0.00000 0.00000 0.00011 0.00011 1.06888 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.916431D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5172 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4557 -DE/DX = 0.0 ! ! R5 R(2,3) 1.455 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,35) 1.2989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4177 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4186 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R11 R(4,15) 1.082 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0807 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4019 -DE/DX = 0.0 ! ! R15 R(6,11) 1.4273 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3754 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R18 R(8,9) 1.084 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2432 -DE/DX = 0.0 ! ! R20 R(11,13) 1.2431 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3939 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3974 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3931 -DE/DX = 0.0 ! ! R24 R(18,31) 1.0837 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3963 -DE/DX = 0.0 ! ! R26 R(19,30) 1.0809 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3969 -DE/DX = 0.0 ! ! R28 R(20,25) 1.3661 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0834 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0848 -DE/DX = 0.0 ! ! R32 R(25,26) 1.4274 -DE/DX = 0.0 ! ! R33 R(26,27) 1.0874 -DE/DX = 0.0 ! ! R34 R(26,28) 1.0929 -DE/DX = 0.0 ! ! R35 R(26,29) 1.0929 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9663 -DE/DX = 0.0 ! ! R37 R(35,36) 1.3597 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9651 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.5861 -DE/DX = 0.0 ! ! A2 A(2,1,32) 109.4962 -DE/DX = 0.0 ! ! A3 A(2,1,33) 108.6932 -DE/DX = 0.0 ! ! A4 A(17,1,32) 107.3953 -DE/DX = 0.0 ! ! A5 A(17,1,33) 110.6371 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.9214 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.0563 -DE/DX = 0.0 ! ! A9 A(1,2,35) 106.0633 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.344 -DE/DX = 0.0 ! ! A11 A(3,2,35) 105.2963 -DE/DX = 0.0 ! ! A12 A(16,2,35) 103.0206 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4576 -DE/DX = 0.0 ! ! A14 A(2,3,8) 119.7931 -DE/DX = 0.0 ! ! A15 A(4,3,8) 116.5889 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.8451 -DE/DX = 0.0 ! ! A17 A(3,4,15) 119.7067 -DE/DX = 0.0 ! ! A18 A(5,4,15) 118.4475 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7914 -DE/DX = 0.0 ! ! A20 A(4,5,14) 120.7374 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.4705 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.112 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.9265 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9604 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.4453 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.6271 -DE/DX = 0.0 ! ! A27 A(8,7,10) 120.9266 -DE/DX = 0.0 ! ! A28 A(3,8,7) 122.2169 -DE/DX = 0.0 ! ! A29 A(3,8,9) 118.7038 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.0789 -DE/DX = 0.0 ! ! A31 A(6,11,12) 119.0336 -DE/DX = 0.0 ! ! A32 A(6,11,13) 119.0059 -DE/DX = 0.0 ! ! A33 A(12,11,13) 121.9604 -DE/DX = 0.0 ! ! A34 A(1,17,18) 121.3812 -DE/DX = 0.0 ! ! A35 A(1,17,22) 120.8376 -DE/DX = 0.0 ! ! A36 A(18,17,22) 117.7812 -DE/DX = 0.0 ! ! A37 A(17,18,19) 121.6986 -DE/DX = 0.0 ! ! A38 A(17,18,31) 119.6405 -DE/DX = 0.0 ! ! A39 A(19,18,31) 118.6588 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.6164 -DE/DX = 0.0 ! ! A41 A(18,19,30) 119.3331 -DE/DX = 0.0 ! ! A42 A(20,19,30) 121.0505 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.4193 -DE/DX = 0.0 ! ! A44 A(19,20,25) 124.4961 -DE/DX = 0.0 ! ! A45 A(21,20,25) 116.084 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.0569 -DE/DX = 0.0 ! ! A47 A(20,21,24) 119.0182 -DE/DX = 0.0 ! ! A48 A(22,21,24) 120.9237 -DE/DX = 0.0 ! ! A49 A(17,22,21) 121.4253 -DE/DX = 0.0 ! ! A50 A(17,22,23) 119.524 -DE/DX = 0.0 ! ! A51 A(21,22,23) 119.0506 -DE/DX = 0.0 ! ! A52 A(20,25,26) 118.3064 -DE/DX = 0.0 ! ! A53 A(25,26,27) 105.8418 -DE/DX = 0.0 ! ! A54 A(25,26,28) 111.1983 -DE/DX = 0.0 ! ! A55 A(25,26,29) 111.2121 -DE/DX = 0.0 ! ! A56 A(27,26,28) 109.4569 -DE/DX = 0.0 ! ! A57 A(27,26,29) 109.4546 -DE/DX = 0.0 ! ! A58 A(28,26,29) 109.595 -DE/DX = 0.0 ! ! A59 A(1,33,34) 107.8742 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.0033 -DE/DX = 0.0 ! ! A61 L(2,35,36,13,-1) 179.837 -DE/DX = 0.0 ! ! A62 L(2,35,36,13,-2) 180.456 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -176.8083 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 52.3968 -DE/DX = 0.0 ! ! D3 D(17,1,2,35) -58.8316 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) -57.4174 -DE/DX = 0.0 ! ! D5 D(32,1,2,16) 171.7877 -DE/DX = 0.0 ! ! D6 D(32,1,2,35) 60.5594 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) 60.2539 -DE/DX = 0.0 ! ! D8 D(33,1,2,16) -70.541 -DE/DX = 0.0 ! ! D9 D(33,1,2,35) 178.2307 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -67.5513 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 112.477 -DE/DX = 0.0 ! ! D12 D(32,1,17,18) 171.8439 -DE/DX = 0.0 ! ! D13 D(32,1,17,22) -8.1278 -DE/DX = 0.0 ! ! D14 D(33,1,17,18) 54.2914 -DE/DX = 0.0 ! ! D15 D(33,1,17,22) -125.6803 -DE/DX = 0.0 ! ! D16 D(2,1,33,34) 178.4402 -DE/DX = 0.0 ! ! D17 D(17,1,33,34) 54.3368 -DE/DX = 0.0 ! ! D18 D(32,1,33,34) -62.8925 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5506 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -155.2138 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) 160.2159 -DE/DX = 0.0 ! ! D22 D(16,2,3,8) -24.5485 -DE/DX = 0.0 ! ! D23 D(35,2,3,4) -88.8281 -DE/DX = 0.0 ! ! D24 D(35,2,3,8) 86.4076 -DE/DX = 0.0 ! ! D25 D(1,2,36,37) 38.0256 -DE/DX = 0.0 ! ! D26 D(3,2,36,37) 164.5746 -DE/DX = 0.0 ! ! D27 D(16,2,36,37) -78.7409 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 175.151 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) -5.1657 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -0.2257 -DE/DX = 0.0 ! ! D31 D(8,3,4,15) 179.4577 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) -175.3722 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) 4.8377 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) 0.1835 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) -179.6066 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.1133 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 179.8094 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) -179.5738 -DE/DX = 0.0 ! ! D39 D(15,4,5,14) 0.1222 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 0.0519 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 179.6707 -DE/DX = 0.0 ! ! D42 D(14,5,6,7) -179.648 -DE/DX = 0.0 ! ! D43 D(14,5,6,11) -0.0292 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -0.0933 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) 179.5537 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) -179.712 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) -0.065 -DE/DX = 0.0 ! ! D48 D(5,6,11,12) 0.1964 -DE/DX = 0.0 ! ! D49 D(5,6,11,13) -179.8669 -DE/DX = 0.0 ! ! D50 D(7,6,11,12) 179.8157 -DE/DX = 0.0 ! ! D51 D(7,6,11,13) -0.2475 -DE/DX = 0.0 ! ! D52 D(6,7,8,3) -0.0292 -DE/DX = 0.0 ! ! D53 D(6,7,8,9) 179.7602 -DE/DX = 0.0 ! ! D54 D(10,7,8,3) -179.6715 -DE/DX = 0.0 ! ! D55 D(10,7,8,9) 0.1179 -DE/DX = 0.0 ! ! D56 D(1,17,18,19) 179.7388 -DE/DX = 0.0 ! ! D57 D(1,17,18,31) -0.7835 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.2887 -DE/DX = 0.0 ! ! D59 D(22,17,18,31) 179.189 -DE/DX = 0.0 ! ! D60 D(1,17,22,21) -179.4726 -DE/DX = 0.0 ! ! D61 D(1,17,22,23) 0.4767 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.5547 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.4959 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.1268 -DE/DX = 0.0 ! ! D65 D(17,18,19,30) 179.8591 -DE/DX = 0.0 ! ! D66 D(31,18,19,20) -179.6094 -DE/DX = 0.0 ! ! D67 D(31,18,19,30) 0.3765 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.2877 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) -179.9936 -DE/DX = 0.0 ! ! D70 D(30,19,20,21) -179.698 -DE/DX = 0.0 ! ! D71 D(30,19,20,25) 0.0207 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.0283 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.5654 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) -179.7701 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1765 -DE/DX = 0.0 ! ! D76 D(19,20,25,26) 0.0816 -DE/DX = 0.0 ! ! D77 D(21,20,25,26) 179.8088 -DE/DX = 0.0 ! ! D78 D(20,21,22,17) -0.4035 -DE/DX = 0.0 ! ! D79 D(20,21,22,23) 179.6469 -DE/DX = 0.0 ! ! D80 D(24,21,22,17) -179.9893 -DE/DX = 0.0 ! ! D81 D(24,21,22,23) 0.0611 -DE/DX = 0.0 ! ! D82 D(20,25,26,27) -179.9801 -DE/DX = 0.0 ! ! D83 D(20,25,26,28) -61.2012 -DE/DX = 0.0 ! ! D84 D(20,25,26,29) 61.2363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.666964D+01 0.169525D+02 0.565476D+02 x -0.399915D+01 -0.101648D+02 -0.339062D+02 y -0.241435D+01 -0.613666D+01 -0.204697D+02 z -0.476045D+01 -0.120998D+02 -0.403608D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.388552D+03 0.575774D+02 0.640635D+02 aniso 0.386962D+03 0.573419D+02 0.638014D+02 xx 0.571790D+03 0.847305D+02 0.942754D+02 yx -0.265825D+02 -0.393913D+01 -0.438287D+01 yy 0.269017D+03 0.398643D+02 0.443550D+02 zx 0.144352D+03 0.213908D+02 0.238004D+02 zy -0.490688D+02 -0.727124D+01 -0.809035D+01 zz 0.324849D+03 0.481376D+02 0.535603D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06409932 -0.04858419 -0.14245346 6 -1.71558214 1.07116983 -2.19461782 6 -0.52942678 1.88303158 -4.53843688 6 1.68824886 0.76020541 -5.53769678 6 2.65409812 1.45228598 -7.85247666 6 1.43582226 3.31837734 -9.28132656 6 -0.75867256 4.47917431 -8.35666860 6 -1.70240501 3.76722024 -6.04192419 1 -3.39575713 4.67740633 -5.33442955 1 -1.67873922 5.92658239 -9.46504179 7 2.43974848 4.04941923 -11.67554783 8 4.39102090 3.00332312 -12.46116401 8 1.33522786 5.71203666 -12.91428000 1 4.35051278 0.57803864 -8.57925007 1 2.66946889 -0.67587831 -4.46287321 1 -2.95527515 2.53715010 -1.43223184 6 -1.57658028 -0.93980590 2.12425978 6 -2.83065925 0.76482361 3.69255554 6 -4.23122015 -0.04042247 5.77117469 6 -4.39911343 -2.61769241 6.31111223 6 -3.14832976 -4.35109484 4.76230259 6 -1.75486673 -3.50910967 2.70719632 1 -0.78695995 -4.88126346 1.53139621 1 -3.27586413 -6.34694363 5.20039139 8 -5.71740055 -3.61303388 8.29503912 6 -7.02327694 -1.92109339 9.94048466 1 -7.92539884 -3.10272176 11.35907652 1 -5.71398628 -0.61696340 10.86284527 1 -8.46426516 -0.84969796 8.92015898 1 -5.17138736 1.34462880 6.94157521 1 -2.71007553 2.77267475 3.30767578 1 0.95258083 -1.68908198 -0.89198707 8 1.79882299 1.82922702 0.61263739 1 2.80869793 1.10941608 1.95296672 1 -3.28691004 -0.69942496 -2.84351031 8 -4.94507855 -2.53872062 -3.52849636 1 -5.35718960 -3.36868056 -1.95767797 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.666964D+01 0.169525D+02 0.565476D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.666964D+01 0.169525D+02 0.565476D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.388552D+03 0.575774D+02 0.640635D+02 aniso 0.386962D+03 0.573419D+02 0.638014D+02 xx 0.339227D+03 0.502683D+02 0.559310D+02 yx 0.434169D+02 0.643372D+01 0.715848D+01 yy 0.333454D+03 0.494127D+02 0.549791D+02 zx -0.158583D+03 -0.234996D+02 -0.261468D+02 zy -0.121216D+03 -0.179623D+02 -0.199858D+02 zz 0.492975D+03 0.730513D+02 0.812806D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\ESSELMA N\31-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C15H16O5N(-1) E1cB TS1 transition state (H2O)\\- 1,1\C,0.0151400149,0.0553278578,0.0648364787\C,0.0507474798,0.01187924 36,1.5784455644\C,1.3448517773,-0.0154129621,2.2428587786\C,2.51400692 9,0.576111799,1.7015309963\C,3.6987456815,0.6165611263,2.4019337062\C, 3.767748583,0.0599315277,3.6856281354\C,2.6345026218,-0.5374132277,4.2 550513923\C,1.4576915587,-0.569625589,3.5438375656\H,0.5861131128,-1.0 364813449,3.9882658008\H,2.69845784,-0.9708021057,5.2428792345\N,4.996 2274487,0.0940054421,4.4114174146\O,5.9913370528,0.6249609221,3.888623 7123\O,5.0388373855,-0.4072258643,5.5482333842\H,4.5801305511,1.069340 7987,1.9706996406\H,2.4870278809,1.0062943465,0.7091402932\H,-0.611294 7033,-0.7675214282,1.9646629223\C,-1.3962744811,0.158045585,-0.4821136 654\C,-2.304050549,-0.8914001527,-0.3500083901\C,-3.6032203989,-0.8021 703419,-0.8449581851\C,-4.0174809691,0.3652040769,-1.4893146084\C,-3.1 191941781,1.4251997271,-1.6332458504\C,-1.8279906313,1.3139866208,-1.1 37887087\H,-1.1421354076,2.1449409046,-1.2637480167\H,-3.4452939652,2. 3252297659,-2.1405644763\O,-5.2649420457,0.5599612127,-2.0110185578\C, -6.219707655,-0.4945902412,-1.8940482033\H,-7.1262505012,-0.128390087, -2.3699580862\H,-5.8774699467,-1.3963740915,-2.4080422028\H,-6.4267200 859,-0.7261690554,-0.8462167879\H,-4.2748983138,-1.6402526475,-0.72338 89191\H,-1.9969359142,-1.8070226424,0.1417177715\H,0.5681522977,0.9325 026444,-0.2889039178\O,0.6804085849,-1.1318863731,-0.4517528916\H,0.62 91735942,-1.1045371866,-1.4163099432\H,-0.5190981278,1.106808947,1.982 9398478\O,-1.1184092066,2.2480479973,2.4154607901\H,-1.844779958,2.380 3809629,1.7939405386\\Version=ES64L-G16RevC.01\State=1-A\HF=-1012.4231 185\RMSD=2.712e-09\RMSF=2.108e-06\ZeroPoint=0.2811463\Thermal=0.301771 7\ETot=-1012.1213469\HTot=-1012.1204027\GTot=-1012.194318\Dipole=-3.99 91498,-2.414347,-4.7604469\DipoleDeriv=1.0023844,-0.2839772,0.0396695, -0.7157289,0.9093363,0.0945128,0.5229498,0.3329397,1.1882609,-2.806235 6,0.9359223,-1.1264874,2.2670969,-0.8509648,0.5559158,-0.2946103,-0.24 21133,-0.4225172,2.7072777,-0.4876891,1.2312986,-0.1094153,0.0979458,- 0.1066947,1.1463889,-0.3185496,0.6246993,-1.5921188,0.2116452,-0.69803 78,-0.4956867,-0.0795062,-0.3158343,0.0678878,-0.0794753,0.0648509,0.7 998241,-0.1051399,0.4345528,-0.2823511,-0.0133184,-0.2145457,1.1970721 ,-0.2040556,0.690544,-2.7029218,0.297533,-1.3414087,-0.0936892,-0.0383 482,-0.0025131,-1.5569563,0.2210095,-0.8984025,1.4591795,-0.1125392,0. 6866759,0.4226466,-0.0832219,0.1483168,0.0863877,-0.066336,0.030275,-0 .6322361,0.1928626,-0.4229572,0.3894654,-0.2032429,0.0958753,-1.372513 9,0.1266582,-0.7803659,-0.0456235,-0.101742,0.0628269,-0.0933634,0.104 5986,0.0615788,0.0473766,0.0629585,0.0696551,0.131047,-0.0077676,-0.01 15832,-0.0019775,0.1371808,0.0705828,0.0153438,0.0674375,0.0334231,5.3 588367,0.0078567,1.8255774,0.5604074,0.7126169,-0.6493936,2.1231776,-0 .9668588,2.9179912,-3.0942545,-0.2397005,-0.4961678,-1.1519403,-0.4935 936,-0.1004669,0.7394477,0.1490031,-0.4637761,-1.0209068,0.0617943,-0. 4224621,0.6284094,-0.6700859,0.791578,-1.8384744,0.7384853,-2.3876931, 0.0553937,-0.056558,0.0519186,-0.0399535,0.1360041,0.0474226,0.0419129 ,0.0384834,0.1088668,0.1211031,-0.0046217,0.0019006,-0.0117055,0.11990 91,0.0976931,-0.0107477,0.0962732,-0.0721578,0.1250853,-0.1594037,0.04 25599,-0.5253265,0.0530969,-0.0447713,-0.2078638,0.0962473,-0.1244507, -0.0675709,-0.0290446,0.1757104,-0.0832636,-0.3040741,-0.0529242,0.111 1955,0.0234387,-0.106767,0.1664231,0.1563338,0.0105461,0.0239254,0.112 9321,-0.1059598,0.0363715,-0.0398483,-0.1268567,-0.3846702,-0.0592353, -0.0426915,0.3643188,-0.0845422,0.0730861,-0.2063092,-0.0807604,-0.265 4614,1.9975118,0.0046159,0.6789853,-0.2667232,0.1297478,-0.1068703,0.7 80701,-0.0060185,0.399991,-0.4512408,0.0790545,-0.1214535,-0.2615428,- 0.0098067,-0.1852932,0.0315266,-0.0648782,-0.1799953,0.0747559,-0.0690 062,0.0970295,0.0069108,0.1628252,-0.1317897,0.0986359,-0.1514688,-0.0 742952,-0.00037,-0.1339511,0.0083489,-0.1172424,-0.0174528,0.0357606,- 0.0033601,0.0278683,0.1515674,0.0668907,0.0487298,-0.0669816,0.0600163 ,-0.0211253,0.1149955,-0.0670493,0.1113472,0.1161144,-2.4244644,-0.272 532,-0.6500641,-0.1834123,-0.6056301,0.04998,-0.6603766,0.0180087,-0.5 90171,0.8943382,0.2785594,0.0619524,0.6386904,0.6404613,0.1304124,-0.0 990484,-0.0058953,0.3647212,-0.1221991,0.0075898,-0.0858298,0.0550544, 0.0472727,0.0451338,-0.1044058,0.0288892,0.0587777,-0.0117411,0.089168 6,0.0644717,-0.1073379,-0.1172616,-0.1141192,0.0545032,-0.0881874,0.01 53661,0.0149661,-0.024829,-0.0200636,-0.1352431,0.0195321,-0.0199687,0 .1224962,0.0661486,-0.1454447,0.0081366,-0.1010525,-0.025608,-0.118946 9,0.0153418,0.032635,-0.0072824,0.0362254,0.1730177,0.1110851,0.039103 5,-0.0318122,0.0644821,-0.0315893,0.1137221,-0.0506728,0.1004132,0.098 725,-0.0220159,-0.0695787,0.0773529,-0.0887782,-0.1920408,0.0114326,0. 0091017,0.0686858,-0.0455822,-1.0252934,0.2411081,0.0774829,0.1960239, -0.9327728,-0.3973184,-0.301113,-0.2900484,-0.9117403,0.514735,0.01493 51,0.0072401,-0.0452917,0.304286,0.0008857,-0.0889892,0.002072,0.09285 42,1.4649122,-0.9273224,0.0615194,-2.7227623,1.7812643,-0.3970317,-1.1 396023,0.570376,-0.1239902,-1.842333,0.549861,0.0031665,1.9085049,-2.0 303339,0.3766177,0.8773777,-0.395892,-0.6898354,0.1723097,0.0290171,-0 .1371778,0.0657298,0.2945595,-0.0026428,-0.1004787,0.0174169,0.2098019 \Polar=571.789651,-26.5825353,269.0173318,144.3520825,-49.0687562,324. 8485289\Quadrupole=-15.7290201,14.4217589,1.3072612,13.6841366,-25.661 3768,-7.2529777\PG=C01 [X(C15H16N1O5)]\NImag=1\\0.47762737,0.08738565, 0.48882329,0.00369874,-0.07442091,0.46489349,-0.08004938,-0.01956449,- 0.00057351,0.47514387,-0.01435716,-0.06378735,0.02929505,0.14450385,0. 35570680,0.00413473,0.00499559,-0.16825709,0.02863074,-0.07440635,0.48 031799,0.00111888,0.00886153,-0.01784434,-0.18241496,-0.04972036,-0.06 415888,0.58628072,0.00299792,-0.00498635,-0.00169633,-0.01030707,-0.06 563942,0.01555142,0.09973714,0.27875004,-0.03352159,0.00507554,-0.0221 9057,-0.04935037,-0.00830296,-0.12608277,0.04126614,-0.14681590,0.5417 9631,-0.00033461,-0.00174620,0.00554017,-0.04882254,-0.00127418,0.0062 8158,-0.20213859,-0.05472583,0.03212907,0.61890789,0.00114861,-0.00163 806,0.00182499,-0.00855274,0.01261472,-0.00250472,-0.06774329,-0.11021 546,0.04273478,0.10244621,0.24773103,-0.00046850,-0.00114624,0.0009240 0,-0.00829958,-0.00821787,0.01460007,0.06100496,0.05404430,-0.14529820 ,0.09200641,-0.19958974,0.63932629,-0.00014785,0.00127243,-0.00203997, 0.01125235,-0.00992876,0.00317292,-0.05789733,-0.02007429,0.00719211,- 0.29707917,-0.00832979,-0.13764181,0.70383877,0.00063855,-0.00063540,0 .00088227,-0.00353105,0.00385875,0.00399162,-0.00768278,0.00880282,-0. 01600931,-0.03270728,-0.07589483,0.01316370,0.14968900,0.26620637,-0.0 0011763,0.00179444,-0.00365892,0.01373564,-0.00219949,-0.00159210,-0.0 2519631,-0.02526256,0.04398528,-0.08355156,0.03007944,-0.18066799,0.03 951897,-0.18592885,0.57918125,0.00017557,-0.00335267,0.00722356,-0.024 67586,0.01868584,-0.00509981,0.01389000,-0.01111785,0.02973845,-0.0021 0757,0.00864580,-0.02684524,-0.10106086,-0.00981605,-0.00454734,0.5561 2136,-0.00004053,-0.00011167,0.00049922,-0.00075393,0.00138424,-0.0012 8247,-0.00791663,-0.01827740,0.01625774,0.02676798,0.01222808,0.008263 06,-0.02520184,-0.10641179,0.08532015,0.13260260,0.26232857,0.00014240 ,-0.00172450,0.00411290,-0.01483282,0.00920403,-0.00102117,0.03243817, 0.01495132,-0.02452947,-0.06679801,-0.00450274,-0.02827189,0.02983480, 0.09514988,-0.25255763,-0.01088306,-0.20860011,0.58350441,0.00030046,0 .00233314,-0.00442741,0.01593556,-0.01432853,0.00554795,0.00922602,0.0 3200998,-0.06222331,-0.03814251,-0.00722380,-0.00737374,0.02018716,-0. 01748484,0.04633976,-0.19982585,-0.06505827,0.05206788,0.63160427,0.00 097170,0.00114530,-0.00038158,0.00010595,-0.00012561,0.00565149,0.0160 2205,0.01137142,-0.00555326,-0.01148360,-0.00556661,-0.00356846,-0.007 03820,-0.00536700,0.02642585,-0.08067681,-0.10970409,0.05581969,0.1092 8572,0.26587209,-0.00135601,0.00111062,-0.00049952,0.00636229,0.000496 30,-0.00194859,-0.03240052,0.00496531,-0.02580547,0.00259179,-0.000436 29,-0.00069728,0.02300882,0.01922770,-0.01904224,0.08621409,0.06600047 ,-0.14880550,0.08428418,-0.20944745,0.65219088,-0.00549846,-0.00085447 ,0.00266721,-0.01126449,0.01805915,-0.03691331,-0.11364592,-0.01997352 ,0.01495199,0.02599234,-0.00739884,0.02975268,-0.01183538,0.00760111,- 0.02192889,-0.05969848,-0.02318391,0.00632402,-0.30116077,-0.00922740, -0.13819325,0.70259668,-0.00123675,0.00332186,-0.00267005,0.00850218,0 .00200080,0.00733210,-0.00654379,-0.10582896,0.07844799,-0.01208646,-0 .00458210,0.01772321,0.00310514,-0.00480303,0.00410989,-0.00656918,0.0 0999224,-0.00892851,-0.03213296,-0.07610043,0.01380675,0.14652465,0.25 404673,-0.00120331,-0.00080640,0.00559851,-0.02987740,0.02322530,-0.02 120298,-0.01672232,0.06592176,-0.23437211,0.03906872,0.02052648,-0.012 31182,-0.01218411,0.00738836,-0.02795744,-0.03401242,-0.02122227,0.031 67735,-0.08449062,0.02995991,-0.18071867,0.05473606,-0.17714268,0.5497 6005,0.00014096,0.00017155,0.00006625,0.00055140,0.00104495,-0.0008072 3,0.00354901,0.00068140,-0.00194910,0.00122507,-0.00072384,-0.00101156 ,0.00003014,0.00030120,-0.00022342,-0.00125486,-0.00064426,-0.00460674 ,-0.01930490,-0.01203068,0.01190871,-0.23244896,-0.10012354,0.08829202 ,0.24737589,0.00012109,0.00001524,-0.00031208,0.00053447,-0.00152420,- 0.00208932,-0.01091741,-0.00148579,0.00458638,-0.00026846,0.00338350,0 .00383697,0.00053275,-0.00048322,-0.00010952,-0.00150529,0.00639060,0. 00214014,0.00041557,0.00279573,0.00048470,-0.10030216,-0.09218055,0.05 681774,0.11011376,0.08726330,-0.00012621,-0.00045773,0.00002784,0.0018 8086,-0.00027812,0.00055117,0.02338499,0.01259480,-0.00815940,-0.00175 619,0.00371342,-0.00393116,-0.00075024,-0.00011382,-0.00100199,-0.0032 0440,0.00253599,0.00019474,-0.01531219,-0.00773602,0.00970152,0.088674 31,0.05656424,-0.10136249,-0.09313009,-0.06411957,0.10377262,-0.000385 47,0.00018206,0.00002715,0.00061092,0.00041930,-0.00078746,-0.00375681 ,-0.00235252,-0.00281313,-0.00072669,0.00009901,-0.00012752,-0.0042621 8,-0.00284725,0.00081928,0.00665029,-0.00969073,0.02282150,-0.05683371 ,0.00088823,-0.01453750,0.00322420,0.01098585,-0.02523901,0.00082486,0 .00130017,0.00109672,0.05429093,-0.00005876,-0.00031625,-0.00008050,0. 00019170,-0.00048121,-0.00046250,-0.00237532,0.00718857,0.00240656,0.0 0020639,-0.00060125,-0.00061049,-0.00335004,0.00241671,0.00140535,0.00 147588,-0.00098992,0.01230737,0.00019031,-0.08953455,0.11232527,-0.000 90175,0.00564723,-0.00119489,0.00151454,-0.00375657,-0.00203055,0.0003 5792,0.08231245,-0.00023802,-0.00008163,0.00005134,0.00036652,-0.00002 597,-0.00064054,-0.00290594,0.00235791,0.00204431,-0.00008956,-0.00059 236,0.00028993,0.00174502,0.00179805,0.00135025,-0.00102399,0.00515218 ,-0.00770229,-0.01297390,0.11258418,-0.29258966,0.00012397,0.00646356, -0.00856208,0.00067326,-0.00213982,0.00001558,0.01832793,-0.12406000,0 .30815608,-0.00015955,0.00412520,-0.00949934,0.02887537,-0.02180033,0. 00474050,-0.02798768,0.00177628,-0.01066797,0.02806229,0.00564229,0.00 317947,-0.02136541,0.01601730,-0.04614831,-0.11651997,-0.01003228,-0.0 0505989,-0.06570975,-0.01074998,-0.01565993,0.01065174,-0.00868872,0.0 2492053,0.00010940,0.00014518,-0.00104931,0.00094093,0.00151963,-0.000 93966,0.60908625,-0.00002362,-0.00003666,-0.00013393,0.00116877,-0.001 14280,-0.00054588,-0.00150569,-0.00236392,0.00095565,-0.00053778,0.004 19818,0.00599716,0.01429249,-0.00135711,-0.00167021,-0.00977017,-0.085 19721,0.01447959,-0.00851105,-0.00262436,-0.01343066,-0.00463408,0.003 73058,0.00418640,-0.00105032,0.00139700,0.00011346,0.00044198,-0.00322 653,-0.00014287,0.12167524,0.35893342,-0.00013498,0.00246563,-0.005658 70,0.01728078,-0.01353512,0.00270406,-0.01391896,0.00289473,-0.0106857 7,0.01445842,0.00967650,-0.00407485,-0.04128971,-0.00024341,-0.0328290 0,-0.00562158,0.01422639,-0.11115083,-0.01961776,-0.01497464,0.0132214 5,0.01199428,0.00178254,0.01338888,0.00111163,0.00091594,0.00084665,0. 00182874,0.00060607,-0.00386526,-0.02408711,-0.19385772,0.64854319,0.0 0010355,-0.00192931,0.00468140,-0.01311995,0.01057103,-0.00236280,0.01 068840,-0.00229438,0.00684899,-0.00937472,-0.00301925,0.00026688,0.004 73361,-0.00437330,0.01239943,-0.07876801,-0.02920276,0.00123725,0.0109 0152,0.00521912,-0.00750360,-0.00711050,0.00130523,-0.00864834,-0.0009 7060,-0.00001416,-0.00032119,0.00066703,0.00010814,0.00042435,-0.31548 773,-0.11308000,0.09477293,0.38533025,0.00007537,-0.00086861,0.0019892 3,-0.00556006,0.00450979,-0.00087371,0.00475646,-0.00032995,0.00245034 ,-0.00381762,-0.00157952,-0.00095186,0.00424054,-0.00138719,0.00820756 ,-0.02981820,0.01026229,-0.00180901,0.00337702,0.00626318,0.00085932,- 0.00170035,0.00009220,-0.00399284,0.00007520,-0.00079180,-0.00037298,0 .00045865,0.00025959,-0.00006140,-0.10551198,-0.13841245,0.06541180,0. 16597520,0.12927978,-0.00012604,0.00063516,-0.00134785,0.00351110,-0.0 0297978,0.00059133,-0.00370782,-0.00003536,-0.00063868,0.00286887,0.00 001944,0.00163717,-0.00694545,0.00241229,-0.00913857,0.00279975,-0.001 48280,0.02314547,-0.00420850,0.00182720,-0.00131472,-0.00017858,-0.001 44234,0.00257778,-0.00015305,-0.00027859,-0.00031265,-0.00055711,-0.00 041255,0.00048762,0.07773348,0.06042135,-0.16025046,-0.13377894,-0.114 15209,0.19376396,-0.00011705,-0.00037088,0.00111042,-0.00338562,0.0025 2893,-0.00062646,0.00388832,0.00060419,-0.00018434,-0.00367665,0.00016 505,-0.00233045,-0.00313854,-0.00431663,0.00403261,-0.00008003,0.01382 297,-0.04270224,-0.00314220,-0.00015781,-0.00238676,0.00024764,0.00141 196,-0.00270060,-0.00026458,-0.00009801,0.00008645,-0.00164092,0.00091 328,-0.00332175,-0.12311667,0.00139208,-0.03268935,0.01134133,-0.03482 563,0.06711995,0.12282518,-0.00012757,0.00083053,-0.00188433,0.0050748 0,-0.00390431,0.00070774,-0.00452200,0.00073976,-0.00191812,0.00403425 ,0.00066378,-0.00037760,-0.00287277,0.00572670,-0.00248205,0.01443282, 0.01253240,0.02210156,-0.00876283,-0.00180033,0.00005695,0.00252029,-0 .00091541,0.00283581,0.00005112,0.00003758,-0.00003038,0.00031925,0.00 095452,-0.00143504,-0.00629640,-0.13247319,0.11720329,-0.02313519,-0.0 0566837,0.05510546,0.02027064,0.12136724,0.00022295,-0.00195982,0.0047 0663,-0.01358572,0.01044775,-0.00171444,0.01235579,-0.00049983,0.00453 644,-0.01055050,-0.00318912,-0.00168597,0.00058024,-0.00325114,0.01359 570,-0.04372764,0.02178792,-0.05838870,0.01656290,0.00581482,-0.000679 87,-0.00480616,0.00142184,-0.00863380,-0.00026294,-0.00023423,0.000081 88,-0.00196250,-0.00094638,0.00142094,-0.01599637,0.12227658,-0.358433 38,0.04118305,0.04732283,-0.05205882,0.01707510,-0.19173796,0.46394010 ,0.00002803,0.00000213,0.00017737,-0.00022164,-0.00043183,0.00080800,- 0.00190954,-0.00123257,-0.00408286,-0.01596500,-0.01125911,0.01106114, -0.24233412,-0.10220590,0.09365163,0.00510782,0.00033948,-0.00023129,0 .00113013,-0.00025250,-0.00130669,-0.00005354,0.00049292,-0.00052090,- 0.00009643,0.00011205,0.00014211,0.00032415,-0.00004971,-0.00026014,-0 .00225005,-0.00007676,0.00092404,-0.00174702,0.00092617,-0.00334016,0. 00045717,-0.00010677,0.00051835,0.25706599,-0.00009012,0.00011048,-0.0 0011802,-0.00005723,-0.00057323,-0.00010736,-0.00116188,0.00730259,0.0 0293312,0.00003877,0.00526414,0.00062825,-0.10133967,-0.09355297,0.056 46832,-0.01045277,-0.00084931,0.00479699,0.00014243,0.00258585,0.00337 852,0.00048049,-0.00062399,-0.00042288,0.00010913,-0.00055222,-0.00027 492,-0.00068898,0.00052884,0.00044192,-0.00134515,-0.00343094,-0.00107 971,0.00033342,0.00106858,-0.00141648,0.00032393,0.00019449,-0.0001121 4,0.11220559,0.08665426,-0.00001143,0.00005540,0.00000083,-0.00020009, -0.00074123,0.00046472,-0.00401762,0.00300611,-0.00010060,-0.01446797, -0.00675263,0.01101699,0.09219069,0.05610233,-0.10321686,0.02392088,0. 01178978,-0.00625333,-0.00228091,0.00307064,-0.00425010,-0.00052780,-0 .00041988,-0.00039633,0.00014192,-0.00026463,-0.00001761,0.00114857,0. 00085537,-0.00019237,0.00359555,-0.00021328,-0.00062458,-0.00196386,-0 .00098844,0.00117405,-0.00043397,-0.00047357,0.00080610,-0.09799000,-0 .06288953,0.10160899,-0.00122855,-0.00154486,0.00012006,0.00067027,0.0 0105354,0.00009578,0.00589800,-0.01002084,0.02397404,-0.05692406,-0.00 363796,-0.00678562,0.00114119,0.01169399,-0.02748090,-0.00324471,-0.00 237640,-0.00203291,-0.00106798,-0.00010158,-0.00007388,-0.00381391,-0. 00311697,0.00095839,0.00004469,-0.00047949,0.00128433,0.00007482,0.000 21401,0.00005901,0.00061962,0.00028633,-0.00144199,-0.00002713,0.00000 917,-0.00002757,-0.00065949,0.00027055,-0.00039807,0.00084500,0.001332 24,0.00105546,0.05858887,-0.00070750,-0.00007641,0.00035894,0.00091184 ,-0.00210136,-0.00073254,0.00074067,-0.00131985,0.01221011,-0.00273802 ,-0.08466619,0.10881657,-0.00048685,0.00329207,-0.00126094,-0.00178564 ,0.00660466,0.00172070,-0.00045152,-0.00066427,-0.00040116,-0.00347429 ,0.00345921,0.00228751,0.00017817,-0.00040523,0.00053525,0.00022315,-0 .00058976,-0.00024982,-0.00045518,0.00150685,0.00039828,0.00006830,-0. 00004497,0.00007030,0.00018463,-0.00069801,-0.00042773,0.00149458,-0.0 0384896,-0.00206820,0.00509058,0.07890062,-0.00090491,-0.00036524,-0.0 0041380,-0.00044854,-0.00115184,-0.00077865,-0.00114471,0.00453154,-0. 00747720,-0.00790285,0.10952526,-0.28907018,0.00029991,0.00665299,-0.0 1167436,-0.00346623,0.00152154,0.00195470,0.00028756,-0.00036245,0.000 28949,0.00164445,0.00234732,0.00125885,-0.00015837,0.00010910,-0.00049 885,0.00005892,-0.00023955,-0.00019355,0.00090593,0.00091226,0.0002002 1,-0.00040339,-0.00011453,-0.00004053,-0.00033182,-0.00018017,-0.00067 070,0.00067103,-0.00208925,0.00013348,0.01223600,-0.12073796,0.3065909 5,-0.00091406,0.00067299,0.00047542,-0.12999641,-0.11382074,0.04760497 ,-0.02441622,-0.02245290,0.00883293,-0.00166989,0.00054967,-0.00475468 ,-0.00163949,-0.00028647,0.00068290,0.00130671,-0.00001355,0.00071366, -0.00077714,0.00054086,-0.00009559,0.00085325,0.00036287,0.00359594,0. 00055815,0.00006987,-0.00090387,0.00000877,-0.00008977,-0.00005524,-0. 00124540,-0.00024985,-0.00090848,0.00066539,0.00041535,-0.00034345,0.0 0003486,-0.00024743,0.00069155,-0.00038359,0.00007544,-0.00021863,0.00 024730,-0.00012030,0.00010376,0.15228205,0.00113282,-0.00399677,-0.001 03911,-0.13035848,-0.16670939,0.07132470,0.01061050,-0.00057452,0.0022 7025,-0.00305597,0.00113074,0.00097368,0.00173607,0.00002668,0.0022451 1,-0.00299156,0.00025983,-0.00233040,0.00145952,0.00035545,-0.00003288 ,0.00029213,0.00032499,-0.00201171,0.00005137,0.00007624,-0.00056358,- 0.00007075,0.00008913,0.00001309,0.00429666,0.00017459,0.00245732,-0.0 0202521,-0.00086448,0.00063269,-0.00052278,0.00076911,-0.00215507,0.00 012218,-0.00029410,-0.00013225,0.00004847,-0.00007705,-0.00000376,0.12 764633,0.18017014,0.01924430,0.02606472,-0.01390101,0.04568797,0.06661 654,-0.07942270,-0.00387834,-0.01077463,0.00601015,-0.00410565,0.00121 580,-0.00045748,0.00050417,0.00007029,0.00165163,-0.00227973,0.0000148 6,-0.00127163,0.00156406,-0.00031727,0.00021971,-0.00256825,-0.0009864 6,-0.00152121,-0.00005067,0.00051979,-0.00000589,0.00003853,-0.0000043 3,-0.00000448,0.00267814,0.00032875,0.00172602,-0.00126239,-0.00061471 ,0.00030773,-0.00030475,0.00045497,-0.00135138,-0.00003625,-0.00023122 ,-0.00016092,-0.00010196,-0.00021454,-0.00000395,-0.05196237,-0.076041 76,0.08933580,-0.16828519,-0.01000583,-0.03478981,-0.00105109,-0.00026 962,-0.01131337,-0.00213151,-0.00077467,0.00102917,0.00077884,0.000214 11,0.00016046,-0.00032685,0.00017471,-0.00052742,0.00112501,0.00004938 ,0.00064573,-0.00069277,-0.00027272,0.00011752,0.00115550,0.00005529,0 .00081150,-0.00006131,-0.00000359,-0.00005112,0.00007294,-0.00000701,0 .00003862,-0.00154801,-0.00004852,-0.00092232,0.00078299,0.00032132,-0 .00019335,0.00022006,-0.00028240,0.00077415,0.00004389,-0.00000587,0.0 0000860,0.00000923,0.00005455,-0.00004428,0.00067020,-0.00039507,0.001 59571,0.57910261,-0.00771269,-0.08549757,0.00856366,0.00226462,0.00128 959,0.00350842,-0.00006278,0.00129015,0.00049235,-0.00049055,-0.000151 91,-0.00002418,0.00025626,0.00007540,-0.00000536,-0.00036380,0.0000070 3,-0.00029363,0.00011135,-0.00004388,-0.00009266,-0.00009205,-0.000150 07,-0.00020338,0.00001326,0.00003525,0.00000063,-0.00001933,0.00002852 ,0.00000644,0.00052626,0.00000687,0.00025128,-0.00025451,-0.00008807,0 .00005225,-0.00010655,0.00010299,-0.00026622,-0.00001720,0.00001075,0. 00001111,0.00050787,0.00015979,-0.00009838,0.00093849,0.00006365,-0.00 044463,0.05905085,0.59143183,-0.04128264,0.01046243,-0.08782998,-0.031 35077,-0.00068483,-0.01526886,0.00018596,0.00125891,-0.00508640,0.0007 3533,0.00035623,-0.00025074,-0.00022155,-0.00011993,0.00010398,0.00009 798,-0.00001824,0.00007948,0.00008610,0.00030049,-0.00039637,-0.001230 95,-0.00039341,-0.00019609,0.00005183,0.00001661,-0.00004968,-0.000111 42,-0.00000004,-0.00005741,-0.00000356,0.00000630,0.00002181,-0.000030 41,0.00000234,-0.00002243,-0.00002886,-0.00002986,0.00002119,-0.000030 88,-0.00001124,-0.00002219,-0.00018026,-0.00013276,0.00019161,0.000041 57,-0.00035417,0.00161858,0.11976217,-0.15528838,0.28443250,-0.0259357 0,-0.02103079,0.00181068,-0.00018701,-0.00119756,0.00166250,0.00016696 ,-0.00017559,0.00011042,-0.00017451,-0.00004670,0.00000006,0.00001563, 0.00007490,-0.00003083,0.00001433,0.00000470,-0.00002045,-0.00005068,0 .00002483,-0.00002524,-0.00000227,0.00000189,0.00006384,0.00001177,-0. 00000354,-0.00001054,-0.00000325,-0.00000414,-0.00000192,0.00000889,-0 .00000704,-0.00001999,0.00000199,0.00000679,-0.00001395,-0.00001988,0. 00000104,-0.00000002,-0.00000568,-0.00000228,-0.00000107,0.00014986,0. 00005897,-0.00008214,0.00005324,0.00003358,-0.00002564,-0.19381254,-0. 07021061,-0.01630281,0.61308012,-0.00447969,0.00849288,-0.00366196,0.0 0084136,-0.00021109,0.00030274,-0.00001894,-0.00003388,0.00030897,0.00 012162,0.00008747,-0.00003133,-0.00008108,0.00000870,-0.00000394,0.000 16273,-0.00000552,0.00009878,-0.00005692,-0.00006099,0.00000825,0.0001 3378,-0.00002460,0.00009508,-0.00000607,0.00000106,0.00001158,0.000005 65,0.00000290,0.00000933,-0.00022138,-0.00000061,-0.00011872,0.0001087 4,0.00003917,-0.00002370,0.00003803,-0.00004200,0.00011246,0.00000485, -0.00000478,-0.00000474,-0.00010801,-0.00005010,0.00002115,-0.00029336 ,-0.00011583,0.00056702,-0.12037120,-0.22509960,0.02390554,0.03950912, 0.62854843,-0.00563242,-0.01241672,0.00336816,-0.00139240,-0.00046236, -0.00000994,0.00022396,-0.00003529,0.00027120,-0.00033002,-0.00007987, -0.00007866,0.00008974,-0.00000101,0.00010401,-0.00025827,-0.00001853, -0.00017201,0.00012084,0.00003900,-0.00001779,-0.00012418,0.00001411,- 0.00014059,0.00001653,0.00000467,-0.00001127,-0.00000986,0.00000465,-0 .00000616,0.00036946,0.00000752,0.00020551,-0.00018069,-0.00007155,0.0 0004394,-0.00005827,0.00007200,-0.00018642,-0.00001266,0.00000171,-0.0 0000419,0.00010709,0.00003626,-0.00002598,-0.00022172,-0.00037457,-0.0 0011655,0.00545605,0.04167038,-0.08439770,0.15035296,-0.19382037,0.274 46479,0.00342048,-0.00490279,-0.00018859,-0.00030763,0.00053439,0.0001 1113,0.00057302,0.00044252,-0.00026897,-0.00013822,-0.00008957,0.00006 482,0.00010679,-0.00001864,0.00008654,-0.00029412,-0.00000975,-0.00017 037,0.00016257,0.00004483,-0.00003708,-0.00025630,-0.00001601,-0.00021 664,0.00000501,0.00000758,0.00000438,-0.00001551,0.00000674,-0.0000073 8,0.00040112,0.00001414,0.00023843,-0.00020191,-0.00008301,0.00005137, -0.00005765,0.00007500,-0.00020721,-0.00000500,0.00000308,0.00000240,0 .00005921,0.00002384,-0.00000539,-0.00016503,0.00025588,-0.00054899,-0 .04347923,-0.05628694,0.00729722,-0.29429034,0.03176466,-0.09653832,0. 64135201,-0.00397443,-0.00324501,0.00302680,0.00083667,-0.00030978,0.0 0057668,-0.00042131,-0.00027695,0.00013294,0.00005521,0.00001369,0.000 00560,-0.00003758,0.00003065,-0.00009131,0.00017372,0.00001235,0.00009 237,-0.00012531,-0.00001653,0.00002731,0.00017227,0.00002571,0.0001529 4,-0.00000318,-0.00000525,-0.00000730,0.00001243,-0.00000760,0.0000028 2,-0.00023933,-0.00001284,-0.00015007,0.00012276,0.00005335,-0.0000320 8,0.00003021,-0.00004336,0.00012049,0.00000411,0.00000021,0.00000194,0 .00004060,0.00001326,-0.00002536,0.00018114,-0.00004111,-0.00000337,-0 .01544996,0.03462064,-0.01822043,-0.02319987,-0.11690192,0.01718273,0. 10428341,0.62061443,0.00077752,0.00144922,0.00444018,0.00033570,0.0005 2844,0.00016419,0.00026102,-0.00011251,0.00012997,-0.00013576,-0.00001 405,0.00004120,0.00004933,-0.00002480,0.00004645,-0.00013870,0.0000003 4,-0.00007538,0.00007136,0.00001539,0.00000566,-0.00006150,0.00003042, -0.00008798,-0.00000010,-0.00000273,0.00000859,-0.00000078,0.00000046, -0.00000206,0.00018307,0.00000696,0.00011036,-0.00009345,-0.00003824,0 .00002391,-0.00002510,0.00003371,-0.00009329,-0.00000263,-0.00000120,- 0.00000059,0.00000049,0.00000383,-0.00001222,-0.00004327,0.00001823,-0 .00004819,-0.01119039,-0.03105682,0.01824121,-0.07259132,0.03596392,-0 .10040785,0.13701040,-0.17558741,0.24668624,-0.00419354,0.00073456,-0. 00065330,0.00206032,-0.00024127,0.00018233,-0.00097269,-0.00010549,0.0 0010663,0.00047402,0.00014410,0.00003682,-0.00019316,0.00007032,-0.000 26755,0.00061627,0.00001737,0.00037496,-0.00032558,-0.00013572,0.00004 567,0.00045958,-0.00001292,0.00038612,-0.00002889,-0.00000453,-0.00000 531,0.00002908,-0.00000629,0.00001824,-0.00087043,-0.00002783,-0.00051 164,0.00043527,0.00017535,-0.00010197,0.00013027,-0.00015829,0.0004397 3,0.00002186,-0.00000191,0.00000564,-0.00009393,-0.00003720,-0.0000001 2,-0.00015268,0.00006771,0.00003090,0.00282251,-0.01502653,0.00884674, -0.00116762,0.03567049,-0.01640926,-0.13298473,0.04755182,-0.04358660, 0.59101808,0.00093199,-0.00261239,-0.00020984,0.00016764,0.00045593,0. 00019322,0.00039394,0.00035278,-0.00011272,-0.00004343,-0.00004862,0.0 0006815,0.00004806,-0.00000584,0.00002970,-0.00013710,-0.00001385,-0.0 0007529,0.00008665,0.00001740,-0.00002058,-0.00013394,-0.00002226,-0.0 0012345,-0.00000341,0.00000493,0.00000767,-0.00000713,0.00000351,-0.00 000182,0.00018777,0.00001019,0.00011445,-0.00009754,-0.00004154,0.0000 2716,-0.00002416,0.00003519,-0.00009805,0.00000046,0.00000231,0.000002 59,0.00001503,0.00000881,-0.00000249,-0.00017886,0.00021415,-0.0004441 7,-0.01576784,-0.06345193,0.02043532,0.07806012,0.02529045,0.01749880, -0.00792954,-0.25072297,0.07521550,0.07130723,0.61368782,-0.00162792,0 .00136555,-0.00058954,0.00052258,-0.00045628,0.00007921,-0.00059783,-0 .00018921,-0.00001098,0.00023376,0.00004836,-0.00002483,-0.00011555,0. 00005671,-0.00011725,0.00034158,-0.00000119,0.00019118,-0.00019321,-0. 00003624,0.00002488,0.00023504,-0.00000831,0.00022792,-0.00000977,-0.0 0000502,-0.00000937,0.00001451,-0.00000789,0.00000614,-0.00045515,-0.0 0001434,-0.00026501,0.00022953,0.00009358,-0.00005906,0.00006472,-0.00 008511,0.00022887,0.00000918,-0.00000076,0.00000088,-0.00003509,-0.000 02094,-0.00000425,0.00005298,-0.00000185,0.00022048,0.00938058,0.01972 527,-0.01142434,-0.03461742,0.00305019,-0.01040526,-0.01987484,0.09524 833,-0.11481971,0.12058584,-0.17032677,0.27473917,0.00363179,0.0004378 4,-0.00069534,-0.00189173,-0.00005260,-0.00040146,0.00023865,-0.000175 43,-0.00019682,-0.00023697,-0.00004129,-0.00007822,0.00006819,-0.00003 164,0.00013549,-0.00024520,-0.00000640,-0.00016145,0.00011503,0.000085 69,-0.00002851,-0.00021462,-0.00000668,-0.00014970,0.00002118,-0.00000 117,-0.00000244,-0.00001729,0.00000264,-0.00001147,0.00036072,0.000009 25,0.00020863,-0.00017984,-0.00006914,0.00003607,-0.00005990,0.0000627 1,-0.00017853,-0.00001531,-0.00000006,-0.00000669,0.00004709,0.0000138 5,0.00000162,0.00024719,-0.00019931,0.00035375,-0.00339012,0.06898950, -0.03367967,-0.05173670,-0.02453794,-0.00626492,0.04979803,-0.02961824 ,0.02727037,-0.17125672,-0.06048338,-0.00986342,0.63696840,-0.00023195 ,-0.00247441,0.00440930,0.00026611,0.00009423,0.00000806,-0.00004161,- 0.00000762,0.00019034,-0.00003114,-0.00001388,-0.00001438,0.00001505,- 0.00000913,0.00001224,-0.00002194,0.00000587,-0.00001465,0.00000932,-0 .00001353,0.00000902,0.00004341,-0.00000096,-0.00000155,0.00000029,0.0 0000092,-0.00000258,0.00000208,0.00000394,0.00000252,0.00002896,0.0000 0084,0.00001667,-0.00001272,-0.00000601,0.00000421,-0.00000314,0.00000 691,-0.00001592,0.00000004,-0.00000045,0.00000024,0.00000340,0.0000068 7,0.00000522,0.00009410,-0.00002286,0.00004144,0.03030140,0.02107187,0 .00500716,-0.02149545,-0.01247915,-0.00381793,0.00390400,-0.04086339,0 .02312833,-0.11690158,-0.23484354,0.03014539,0.03320835,0.62211088,0.0 0080435,0.00388554,0.00530100,0.00066417,-0.00025386,0.00009161,-0.000 02723,-0.00023451,0.00022357,-0.00005377,-0.00000896,-0.00000761,0.000 02182,-0.00000987,0.00001223,-0.00004212,0.00001778,-0.00001914,0.0000 0873,-0.00001691,0.00002263,0.00005876,0.00005731,0.00001691,0.0000030 5,-0.00000114,-0.00000062,0.00000610,-0.00000129,0.00000032,0.00004586 ,-0.00000267,0.00001876,-0.00001773,-0.00000733,0.00000474,-0.00000693 ,0.00000870,-0.00001816,-0.00000096,-0.00000067,-0.00000026,0.00001137 ,0.00001211,-0.00000389,-0.00002079,-0.00006705,0.00012141,-0.01791970 ,0.01819288,-0.00648661,-0.00716960,-0.00459564,-0.00395646,0.01233479 ,0.01153246,0.00889463,0.01499195,0.04994403,-0.08643447,0.16388377,-0 .20381703,0.27172637,-0.00935330,0.02267814,-0.01673381,-0.00162298,0. 00030713,0.00050656,0.00099992,0.00024747,-0.00063936,-0.00008478,-0.0 0005368,0.00008475,0.00006538,-0.00003117,0.00008235,-0.00025567,-0.00 001183,-0.00013300,0.00015961,0.00009085,-0.00005839,-0.00041387,0.000 00929,-0.00020866,0.00000825,-0.00000579,0.00000976,-0.00002220,-0.000 00564,-0.00001577,0.00035543,0.00001441,0.00021176,-0.00018118,-0.0000 7471,0.00004097,-0.00005490,0.00006205,-0.00017649,-0.00000783,0.00000 032,-0.00000094,0.00000635,-0.00000278,0.00000632,-0.00013150,0.000337 42,-0.00055703,-0.13766920,0.01020346,-0.02901662,0.05155188,0.0038937 7,0.01289775,-0.03302051,0.02160084,-0.01967602,-0.04500411,-0.0586435 7,0.00878019,-0.30555750,0.03449801,-0.10033873,0.64809607,0.00746509, -0.00005765,0.00337015,-0.00217199,-0.00032952,-0.00159595,0.00035273, -0.00013617,-0.00004005,-0.00034795,-0.00007810,-0.00006813,0.00012279 ,-0.00005686,0.00019317,-0.00042046,-0.00001624,-0.00025722,0.00021547 ,0.00009966,-0.00001150,-0.00026040,0.00004704,-0.00025582,0.00002326, 0.00000495,-0.00000522,-0.00001590,0.00000224,-0.00001474,0.00058728,0 .00001906,0.00034390,-0.00029227,-0.00011860,0.00006999,-0.00008546,0. 00010669,-0.00029295,-0.00001751,0.00000173,-0.00000594,0.00005172,0.0 0002722,0.00000276,0.00019642,-0.00022820,0.00032047,0.06519298,-0.241 25722,0.09985992,-0.03640591,-0.05054268,0.01353084,0.02564720,-0.0191 1856,0.01552911,-0.01457194,0.04165782,-0.02178420,-0.01906860,-0.1201 6658,0.01961457,0.09600995,0.61035883,-0.00854720,0.00993252,-0.004641 64,-0.00033508,-0.00003817,-0.00022720,0.00008599,0.00004996,-0.000197 54,0.00001388,0.00000942,0.00004374,-0.00001770,0.00001262,-0.00001323 ,0.00002030,-0.00001546,0.00001283,-0.00000387,0.00001762,-0.00000491, -0.00005768,0.00001266,-0.00001872,-0.00000421,-0.00000024,0.00000248, -0.00000040,-0.00000665,-0.00000319,-0.00002252,0.00000247,-0.00000677 ,0.00000675,0.00000249,0.00000028,0.00000576,-0.00000345,0.00000768,0. 00000338,-0.00000069,0.00000029,-0.00002324,-0.00001804,-0.00000915,-0 .00012671,0.00017992,-0.00011222,-0.05191557,0.08184526,-0.11896574,0. 02907884,0.02673466,0.00757887,-0.02032835,0.01337696,-0.01701306,-0.0 1031669,-0.03598549,0.01516929,-0.07755044,0.03809997,-0.10330517,0.13 472556,-0.17341395,0.26092880,0.00038212,0.00215466,0.00066350,0.00023 523,0.00000799,0.00004884,-0.00012653,-0.00000224,0.00005076,0.0000535 7,0.00001563,-0.00000217,-0.00002026,0.00000665,-0.00002261,0.00006487 ,0.00000103,0.00003980,-0.00003193,-0.00001914,0.00001169,0.00006649,0 .00000203,0.00003959,-0.00000433,-0.00000065,-0.00000046,0.00000468,-0 .00000029,0.00000308,-0.00009126,-0.00000415,-0.00005318,0.00004513,0. 00001754,-0.00000806,0.00001611,-0.00001508,0.00004527,0.00000341,0.00 000013,0.00000097,-0.00002542,-0.00000998,-0.00000054,-0.00001719,0.00 000028,0.00003736,0.00826034,0.00623255,-0.00133245,0.00105602,0.00128 330,-0.00222694,-0.00063563,0.00063219,-0.00016223,-0.00189739,0.00131 563,-0.00397240,-0.01495212,-0.02386340,0.00379604,-0.16503818,-0.1330 6568,0.01439260,0.17331485,-0.00209332,-0.00008576,-0.00219495,0.00002 076,0.00027551,0.00001157,0.00006285,-0.00001171,0.00000297,-0.0000139 4,-0.00001156,0.00001510,0.00001127,0.00000118,0.00000426,-0.00002253, -0.00000015,-0.00001414,0.00000713,0.00000513,-0.00000033,-0.00001275, 0.00000235,-0.00001564,-0.00000031,-0.00000127,-0.00000006,-0.00000039 ,0.00000011,-0.00000047,0.00003222,0.00000140,0.00002025,-0.00001682,- 0.00000709,0.00000444,-0.00000458,0.00000675,-0.00001909,0.00000031,-0 .00000035,0.00000018,0.00001180,0.00000176,-0.00000020,-0.00000704,0.0 0004749,-0.00013560,-0.01765951,-0.01595565,0.00269374,0.00207582,-0.0 0272128,0.00447175,0.00081522,0.00001334,-0.00010637,0.00087042,0.0024 3834,0.00259081,0.00283076,0.00533198,0.00009209,-0.13342910,-0.215618 94,0.03204601,0.14579477,0.22636015,0.00143422,-0.00072481,-0.00288488 ,-0.00044318,0.00006929,-0.00009028,-0.00004004,0.00005815,-0.00017652 ,0.00004061,0.00001945,-0.00001368,-0.00001434,0.00000034,-0.00000963, 0.00003748,0.00000004,0.00002179,-0.00001544,0.00000410,-0.00001243,-0 .00002588,-0.00002566,0.00000714,0.00000063,-0.00000074,0.00000021,-0. 00000358,0.00000116,-0.00000095,-0.00004884,-0.00000272,-0.00002812,0. 00002337,0.00001030,-0.00000738,0.00000545,-0.00001007,0.00002632,-0.0 0000082,0.00000066,-0.00000026,-0.00001375,-0.00000770,0.00000544,0.00 001641,0.00000033,0.00003332,0.00946757,0.01077019,0.00284871,-0.00272 925,0.00408581,0.00315862,-0.00024022,-0.00023168,-0.00087573,-0.00364 355,0.00276134,0.00518425,-0.00765894,-0.00898489,0.00467665,0.0144057 4,0.03199658,-0.04610833,-0.01261268,-0.03733928,0.03762060,0.00063771 ,0.00083259,-0.00046421,-0.00036212,-0.00001570,-0.00003584,0.00016256 ,-0.00000723,-0.00004484,-0.00006850,-0.00001946,-0.00000129,0.0000280 2,-0.00000877,0.00003769,-0.00009091,-0.00000304,-0.00005467,0.0000476 3,0.00002346,-0.00000693,-0.00007592,0.00000644,-0.00005645,0.00000482 ,-0.00000002,0.00000038,-0.00000444,-0.00000015,-0.00000347,0.00012740 ,0.00000436,0.00007379,-0.00006375,-0.00002573,0.00001468,-0.00001948, 0.00002271,-0.00006313,-0.00000366,0.00000020,-0.00000101,0.00001594,0 .00000533,-0.00000121,0.00000934,0.00000254,-0.00001475,-0.00403720,-0 .00141832,-0.00326771,-0.00117140,-0.00036360,0.00011094,-0.00182171,- 0.00349631,-0.00085211,0.00895238,-0.01673431,0.00873622,-0.08000586,0 .06462780,-0.04445822,-0.00395309,0.02558965,-0.01351630,0.00083883,0. 00029436,0.00169134,0.07910581,-0.00039013,0.00010639,0.00003551,0.000 17882,-0.00002819,0.00004426,-0.00009051,-0.00000422,0.00000901,0.0000 4178,0.00001120,0.00000221,-0.00001655,0.00000554,-0.00002304,0.000053 83,0.00000186,0.00003254,-0.00002883,-0.00001136,0.00000402,0.00004040 ,-0.00000071,0.00003376,-0.00000247,-0.00000036,-0.00000066,0.00000253 ,-0.00000054,0.00000154,-0.00007584,-0.00000270,-0.00004432,0.00003811 ,0.00001539,-0.00000892,0.00001138,-0.00001371,0.00003797,0.00000201,- 0.00000003,0.00000060,-0.00000843,-0.00000269,0.00000006,0.00000488,0. 00000574,0.00000806,-0.00072243,0.00270517,0.00160047,-0.00059418,0.00 013323,-0.00067909,-0.00444803,-0.00183189,0.00135117,0.00979845,-0.01 596424,0.01257783,0.06348448,-0.24776837,0.11583403,-0.00059645,0.0023 8474,-0.00017878,0.00090246,0.00003500,-0.00162975,-0.07016739,0.25968 838,0.00041336,0.00032813,0.00016632,-0.00008624,0.00001233,0.00008730 ,0.00010076,0.00004131,0.00000233,-0.00003101,-0.00001430,0.00000399,0 .00001523,-0.00000597,0.00001656,-0.00004569,-0.00000070,-0.00002684,0 .00002523,0.00000784,-0.00000575,-0.00003800,-0.00000060,-0.00002969,0 .00000127,0.00000078,0.00000108,-0.00000237,0.00000066,-0.00000100,0.0 0006373,0.00000240,0.00003773,-0.00003198,-0.00001321,0.00000758,-0.00 000949,0.00001173,-0.00003277,-0.00000148,0.00000054,0.00000003,0.0000 0860,0.00000449,-0.00000083,0.00003760,0.00001339,-0.00002369,-0.00361 643,0.00130386,0.00523604,0.00030164,-0.00059748,-0.00062722,-0.000481 71,0.00173255,0.00394068,-0.00296325,0.00304500,0.00255343,-0.04388479 ,0.11642300,-0.09960772,-0.00204779,0.00895869,-0.00214358,0.00146730, -0.00183835,-0.00309996,0.05014300,-0.12774639,0.09670077,0.00557394,- 0.00130682,0.00089967,-0.00310710,0.00049716,-0.00027424,0.00171028,0. 00031083,-0.00010281,-0.00074978,-0.00022543,-0.00003352,0.00031143,-0 .00011476,0.00042233,-0.00099129,-0.00003244,-0.00059614,0.00054210,0. 00019730,-0.00008253,-0.00075821,0.00000908,-0.00063904,0.00004243,0.0 0000961,0.00001300,-0.00004844,0.00001243,-0.00002671,0.00139176,0.000 04796,0.00082138,-0.00069781,-0.00028302,0.00016425,-0.00020741,0.0002 5469,-0.00070369,-0.00003485,0.00000233,-0.00000869,0.00013564,0.00005 690,0.00000330,0.00017600,-0.00005244,-0.00014938,-0.00641831,0.002742 71,-0.00169351,0.00208415,-0.00147996,-0.00129536,-0.02491042,0.012683 50,-0.01713092,-0.22172493,0.03427216,-0.07799166,-0.05663332,-0.00855 195,-0.01861824,0.00539741,-0.00411556,0.00242892,-0.00168211,-0.00036 906,-0.00054126,0.00174158,0.00181235,0.00093904,0.46738252,-0.0000288 9,0.00020111,-0.00023984,-0.00002921,-0.00000062,-0.00001650,-0.000000 52,-0.00000260,-0.00000045,-0.00000083,-0.00000011,0.00000116,0.000001 66,-0.00000028,0.00000134,-0.00000307,-0.00000017,-0.00000225,0.000000 82,0.00000238,0.00000044,-0.00000104,0.00000008,-0.00000059,0.00000063 ,-0.00000013,-0.00000078,-0.00000013,-0.00000021,-0.00000017,0.0000045 9,-0.00000031,0.00000440,-0.00000183,-0.00000070,0.00000010,-0.0000007 7,0.00000170,-0.00000383,0.00000007,-0.00000014,-0.00000001,0.00000165 ,-0.00000003,0.00000017,0.00000662,-0.00000519,-0.00001917,0.00139284, 0.00371233,-0.00170262,-0.00644770,-0.00613703,0.00307013,0.03606493,0 .00141584,0.01567324,0.00138449,-0.10713352,0.02868087,-0.03739351,0.0 1147283,-0.01521315,0.00029153,-0.00675747,0.00481447,-0.00153292,0.00 014758,-0.00045577,0.00109180,0.00128325,-0.00148085,0.09260528,0.2987 5593,0.00201249,-0.00077373,-0.00011464,-0.00107485,0.00022465,-0.0001 2712,0.00064608,0.00016725,-0.00005005,-0.00026847,-0.00007903,-0.0000 0635,0.00011464,-0.00004337,0.00015307,-0.00036794,-0.00001395,-0.0002 2022,0.00020461,0.00006976,-0.00003217,-0.00028206,-0.00000366,-0.0002 4392,0.00001476,0.00000451,0.00000612,-0.00001819,0.00000599,-0.000009 23,0.00051325,0.00001855,0.00030215,-0.00025816,-0.00010526,0.00006227 ,-0.00007549,0.00009392,-0.00025839,-0.00001245,0.00000109,-0.00000292 ,0.00004738,0.00002115,0.00000305,0.00003814,-0.00001515,-0.00009323,- 0.00228732,-0.00115980,-0.00102233,0.00103804,0.00473717,0.00448174,-0 .02688918,0.00724632,-0.00432731,-0.06393247,0.04033620,-0.08121873,-0 .00596598,-0.00507264,0.00664263,0.00023264,0.00339144,0.00312721,-0.0 0000325,-0.00005140,0.00030843,0.00118284,-0.00124401,-0.00204827,0.10 111323,-0.06740475,0.13022823,-0.00129841,0.00032918,-0.00007069,0.000 69291,-0.00012418,0.00007351,-0.00038047,-0.00007394,0.00002509,0.0001 6491,0.00004546,0.00000517,-0.00007043,0.00002802,-0.00009246,0.000220 00,0.00000752,0.00013207,-0.00012151,-0.00004331,0.00001762,0.00016873 ,-0.00000024,0.00014400,-0.00000949,-0.00000211,-0.00000289,0.00001091 ,-0.00000290,0.00000600,-0.00030868,-0.00000997,-0.00018278,0.00015471 ,0.00006216,-0.00003640,0.00004607,-0.00005707,0.00015649,0.00000747,- 0.00000038,0.00000185,-0.00002857,-0.00001207,-0.00000120,-0.00003311, 0.00000924,0.00003363,0.00155070,0.00035889,0.00001642,-0.00124469,-0. 00171243,0.00017468,0.00309613,-0.00024085,0.00151505,-0.04661135,-0.0 2664502,-0.00294941,0.00078598,0.00359625,-0.00218398,-0.00037030,-0.0 0166192,-0.00010206,-0.00003459,0.00022470,-0.00002091,-0.00002599,-0. 00006426,0.00024453,-0.12217918,-0.04350140,-0.00380327,0.53387570,-0. 00144610,0.00036574,-0.00030689,0.00078016,-0.00014737,0.00006677,-0.0 0046520,-0.00008885,0.00001648,0.00020132,0.00005837,0.00000490,-0.000 08488,0.00003178,-0.00011219,0.00026584,0.00000805,0.00015916,-0.00014 483,-0.00005234,0.00002209,0.00020053,-0.00000232,0.00017095,-0.000011 17,-0.00000233,-0.00000348,0.00001278,-0.00000328,0.00000696,-0.000372 61,-0.00001217,-0.00022122,0.00018650,0.00007560,-0.00004417,0.0000552 5,-0.00006879,0.00018956,0.00000899,-0.00000055,0.00000224,-0.00003608 ,-0.00001514,-0.00000026,-0.00003992,0.00001146,0.00005167,0.00172776, 0.00104039,-0.00012636,-0.00160919,-0.00084360,0.00020387,0.00799164,0 .00092484,0.00206947,-0.00883839,0.00642943,-0.00828473,0.00399219,0.0 0081432,0.00222522,0.00056762,-0.00002084,0.00084910,0.00051354,0.0001 0947,0.00003237,0.00004384,0.00013704,-0.00035070,-0.07064680,-0.15711 210,0.01764505,-0.08756175,0.50160962,0.00022282,-0.00016433,-0.000255 46,-0.00015588,0.00002157,-0.00002209,0.00006463,0.00001520,-0.0000173 3,-0.00002572,-0.00000813,-0.00000424,0.00001125,-0.00000448,0.0000149 8,-0.00003834,0.00000175,-0.00002090,0.00002152,0.00000544,-0.00000398 ,-0.00003256,-0.00000013,-0.00002528,0.00000191,0.00000085,0.00000014, -0.00000252,0.00000064,-0.00000116,0.00004908,0.00000089,0.00002972,-0 .00002383,-0.00000989,0.00000539,-0.00000713,0.00000974,-0.00002596,-0 .00000143,0.00000019,-0.00000026,0.00000536,0.00000240,0.00000097,0.00 000532,0.00000443,-0.00000898,-0.00028076,-0.00027198,0.00027223,0.000 05305,0.00004101,0.00059488,-0.00209807,-0.00083180,-0.00118475,-0.010 57960,-0.01458632,-0.00317009,-0.00233476,0.00207373,0.00090365,-0.000 95819,0.00017811,0.00133996,-0.00013408,-0.00006114,-0.00024552,0.0002 1241,-0.00038717,-0.00044148,0.00780419,0.02718372,-0.06702091,0.02524 978,-0.00202403,0.57859716,0.00020326,-0.00005521,0.00003743,-0.000112 00,0.00002422,-0.00001246,0.00007077,0.00000889,0.00000082,-0.00003211 ,-0.00000914,-0.00000122,0.00001315,-0.00000485,0.00001766,-0.00004185 ,-0.00000104,-0.00002494,0.00002262,0.00000789,-0.00000304,-0.00003011 ,0.00000113,-0.00002641,0.00000176,0.00000035,0.00000064,-0.00000184,0 .00000050,-0.00000106,0.00005865,0.00000209,0.00003451,-0.00002940,-0. 00001196,0.00000696,-0.00000869,0.00001068,-0.00002960,-0.00000142,0.0 0000008,-0.00000036,0.00000585,0.00000239,0.,0.00000523,-0.00000394,-0 .00000576,-0.00013787,0.00002590,-0.00000046,0.00001804,0.00008516,-0. 00009865,0.00004032,-0.00025696,0.00002445,0.00155055,-0.00373110,0.00 199473,-0.00121453,0.00033693,-0.00067110,-0.00004989,-0.00036673,0.00 014880,-0.00013647,0.00000234,-0.00003015,0.00003156,-0.00003228,0.000 02757,-0.02978729,0.00006465,-0.01073457,-0.22702432,0.07982208,-0.096 14661,0.25616562,0.00007985,0.00002816,-0.00001459,-0.00004347,0.00000 463,-0.00000602,0.00002039,0.00000372,-0.00000272,-0.00000834,-0.00000 172,-0.00000048,0.00000373,-0.00000178,0.00000485,-0.00001107,-0.00000 001,-0.00000632,0.00000610,0.00000197,-0.00000141,-0.00000926,0.000000 39,-0.00000688,0.00000051,0.00000014,0.00000004,-0.00000061,0.00000013 ,-0.00000035,0.00001535,0.00000075,0.00000927,-0.00000763,-0.00000316, 0.00000169,-0.00000235,0.00000271,-0.00000783,-0.00000045,-0.00000001, -0.00000014,0.00000116,0.00000053,0.00000022,0.00000247,-0.00000038,-0 .00000154,0.00008683,0.00010015,-0.00000948,-0.00007323,0.00044041,-0. 00016447,-0.00000525,-0.00101172,0.00055365,-0.00212115,-0.00359108,0. 00096715,-0.00131761,0.00041736,-0.00053360,0.00005755,-0.00040603,0.0 0019789,-0.00011026,-0.00000040,-0.00005791,0.00004708,-0.00002452,0.0 0002558,-0.03358176,0.00488727,-0.01359680,0.09170247,-0.08568517,0.04 711226,-0.07931623,0.09192325,0.00004889,-0.00003783,-0.00000438,-0.00 002601,0.00000295,-0.00000195,0.00001629,0.00000296,0.00000027,-0.0000 0737,-0.00000267,-0.00000072,0.00000293,-0.00000092,0.00000419,-0.0000 0985,-0.00000020,-0.00000588,0.00000537,0.00000192,-0.00000063,-0.0000 0694,0.00000002,-0.00000624,0.00000039,0.00000014,0.00000021,-0.000000 42,0.00000017,-0.00000023,0.00001390,0.00000038,0.00000810,-0.00000701 ,-0.00000282,0.00000161,-0.00000209,0.00000253,-0.00000700,-0.00000035 ,0.00000008,-0.00000004,0.00000155,0.00000055,-0.00000003,0.00000175,- 0.00000070,-0.00000077,-0.00007486,-0.00005058,-0.00003659,-0.00000750 ,-0.00009507,0.00017661,-0.00008141,0.00046423,0.00006320,0.00131292,0 .00040284,0.00069365,0.00004370,0.00005181,0.00025410,-0.00004331,0.00 004620,-0.00002860,0.00001651,-0.00002065,-0.00003527,-0.00000812,-0.0 0000237,-0.00000540,0.00369169,-0.00178009,0.00276258,-0.10123528,0.04 294682,-0.10504975,0.10787444,-0.04753061,0.10449067,0.00004412,-0.000 01832,-0.00009436,-0.00003122,-0.00000335,-0.00000884,0.00000380,0.000 00038,-0.00000290,-0.00000284,0.00000028,-0.00000123,0.00000124,-0.000 00060,0.00000210,-0.00000346,-0.00000084,-0.00000295,0.00000179,0.0000 0190,-0.00000028,-0.00000301,-0.00000193,-0.00000273,0.00000033,0.0000 0016,-0.00000002,-0.00000034,0.00000011,-0.00000015,0.00000555,0.00000 021,0.00000341,-0.00000286,-0.00000109,0.00000060,-0.00000087,0.000001 01,-0.00000286,-0.00000025,0.,-0.00000009,0.00000070,-0.00000016,0.000 00026,0.00000206,-0.00000286,0.00000469,0.00012894,0.00079730,-0.00025 515,-0.00094708,-0.00017962,0.00033073,0.00052907,0.00107862,-0.000408 57,0.00512154,-0.00159982,0.00013795,-0.00138692,-0.00028747,0.0003695 2,0.00058661,-0.00035487,0.00065446,0.00000959,-0.00003207,-0.00004115 ,0.00007143,0.00000955,-0.00014975,0.00218825,-0.02929791,-0.01283685, -0.08350654,0.07692757,0.04505266,-0.00663530,0.01982149,0.01351394,0. 08529087,0.00032677,-0.00006844,0.00002724,-0.00018197,0.00003252,-0.0 0001566,0.00009844,0.00001917,-0.00000735,-0.00004271,-0.00001235,-0.0 0000152,0.00001788,-0.00000669,0.00002416,-0.00005695,-0.00000206,-0.0 0003428,0.00003101,0.00001171,-0.00000453,-0.00004360,0.00000005,-0.00 003719,0.00000241,0.00000037,0.00000071,-0.00000273,0.00000067,-0.0000 0154,0.00007988,0.00000269,0.00004696,-0.00004017,-0.00001623,0.000009 65,-0.00001180,0.00001467,-0.00004025,-0.00000197,0.00000006,-0.000000 53,0.00000735,0.00000298,0.00000027,0.00001081,-0.00000237,-0.00000942 ,-0.00036121,0.00002690,-0.00011584,0.00018683,0.00015243,-0.00011400, -0.00068617,0.00028518,-0.00006671,0.00595514,-0.00038698,0.00234087,- 0.00125441,-0.00019311,-0.00012469,0.00017467,0.00009519,0.00026427,-0 .00007481,-0.00003983,-0.00004158,0.00010805,0.00003117,-0.00011082,-0 .00903113,-0.03094434,-0.00941396,0.07164983,-0.20995159,-0.09793845,0 .00465358,-0.00676829,-0.00529157,-0.07082019,0.24025528,-0.00001731,0 .00005381,-0.00002334,0.00001013,-0.00000534,0.00000165,-0.00001455,-0 .00000095,-0.00000326,0.00000748,0.00000226,0.00000030,-0.00000281,0.0 0000070,-0.00000368,0.00000895,0.00000045,0.00000557,-0.00000478,-0.00 000124,0.00000039,0.00000560,-0.00000075,0.00000564,-0.00000032,-0.000 00017,-0.00000023,0.00000038,-0.00000012,0.00000019,-0.00001262,-0.000 00049,-0.00000732,0.00000628,0.00000257,-0.00000144,0.00000191,-0.0000 0224,0.00000635,0.00000033,-0.00000006,0.00000007,-0.00000179,-0.00000 076,0.00000021,0.00000050,0.00000085,0.00000086,0.00013016,0.00016056, -0.00003551,-0.00015245,0.00029098,-0.00004928,0.00022694,-0.00083447, 0.00012311,0.00040824,-0.00051556,0.00046488,-0.00030203,-0.00008401,- 0.00023392,0.00020283,-0.00010306,0.00008570,0.00000171,0.00000780,0.0 0000225,0.00001310,0.00003201,0.00000811,-0.00406347,0.00397520,0.0055 0805,0.04286360,-0.09917083,-0.11144634,-0.00434739,0.01233073,0.00823 738,-0.04586930,0.10819778,0.11158159,0.00004721,0.00005893,0.00009261 ,-0.00002677,-0.00000183,-0.00000082,0.00001411,-0.00000278,0.00000096 ,-0.00000782,-0.00000104,-0.00000010,0.00000319,-0.00000212,0.00000321 ,-0.00000855,0.00000025,-0.00000466,0.00000451,0.00000176,-0.00000038, -0.00000656,0.00000095,-0.00000528,0.00000051,0.00000003,-0.00000008,- 0.00000047,0.00000004,-0.00000027,0.00001170,0.00000022,0.00000695,-0. 00000573,-0.00000210,0.00000124,-0.00000183,0.00000212,-0.00000604,-0. 00000031,-0.00000005,-0.00000013,0.00000114,0.00000077,-0.00000012,0.0 0000430,-0.00000123,0.00000349,0.00011901,0.00073617,-0.00029210,-0.00 053147,-0.00029747,-0.00057890,0.00026062,0.00062251,0.00003945,0.0047 6203,-0.00047801,0.00367869,-0.00127980,-0.00069247,-0.00070008,0.0007 7049,-0.00051185,0.00019205,-0.00003980,0.00000143,0.00003426,0.000002 45,0.00014320,0.00010425,-0.01383649,-0.01494716,0.02265247,-0.0566568 1,-0.00461576,0.03508411,0.00710405,0.00436196,-0.02496117,-0.00056343 ,-0.00060392,0.01127879,0.06144431,0.00025612,-0.00006547,0.00006805,- 0.00013208,0.00002265,-0.00001234,0.00007921,0.00001287,-0.00000236,-0 .00003467,-0.00001173,-0.00000189,0.00001417,-0.00000455,0.00001982,-0 .00004604,-0.00000136,-0.00002769,0.00002494,0.00000933,-0.00000368,-0 .00003416,-0.00000015,-0.00002964,0.00000193,0.00000059,0.00000084,-0. 00000222,0.00000066,-0.00000120,0.00006458,0.00000243,0.00003825,-0.00 003230,-0.00001323,0.00000749,-0.00000961,0.00001170,-0.00003271,-0.00 000163,0.00000013,-0.00000039,0.00000663,0.00000278,0.,0.00000677,-0.0 0000320,-0.00000691,-0.00033343,0.00011580,-0.00008798,0.00001122,-0.0 0011181,0.00004542,-0.00033850,0.00073961,-0.00080236,0.00490177,0.000 04138,0.00220189,-0.00078990,-0.00044740,-0.00052836,0.00025975,-0.000 11516,-0.00009990,-0.00007661,-0.00001601,0.00001893,0.00000451,0.0001 0617,0.00010888,-0.01716396,-0.01469144,0.02601547,-0.00528212,-0.0565 4245,0.03988425,-0.00142072,-0.00094173,0.01123405,0.00454389,0.006857 71,-0.02460394,0.01553134,0.06495709,-0.00022222,0.00003402,0.00003775 ,0.00011315,-0.00001451,0.00001508,-0.00005366,-0.00001701,0.00001023, 0.00002051,0.00000688,0.00000085,-0.00000916,0.00000341,-0.00001266,0. 00002976,0.00000099,0.00001772,-0.00001656,-0.00000643,0.00000340,0.00 002550,0.00000177,0.00002010,-0.00000128,-0.00000065,-0.00000030,0.000 00178,-0.00000051,0.00000085,-0.00004090,-0.00000137,-0.00002508,0.000 02032,0.00000836,-0.00000467,0.00000596,-0.00000766,0.00002137,0.00000 102,-0.00000014,0.00000018,-0.00000364,-0.00000163,-0.00000040,-0.0000 0465,-0.00000152,0.00000913,0.00029071,0.00028816,-0.00015518,-0.00039 011,-0.00054731,-0.00018433,0.00057714,0.00090366,-0.00007231,-0.00209 674,0.00056002,0.00035773,0.00040356,-0.00019608,-0.00008571,0.0001112 5,-0.00021818,0.00008281,0.00004574,0.00001248,0.00002241,-0.00004531, -0.00002364,0.00000372,0.00609911,0.00625575,0.00531465,0.03982385,0.0 4322465,-0.29180348,0.00190438,0.00097871,-0.01133729,0.00100167,0.002 57323,-0.01352313,-0.04702489,-0.05331562,0.31070467,0.00020437,-0.001 55797,0.00038253,-0.00019217,0.00000692,0.00008961,0.00016877,0.000030 13,-0.00000310,-0.00008744,-0.00002915,0.00000175,0.00003651,-0.000006 47,0.00003895,-0.00010499,-0.00000362,-0.00006538,0.00005245,0.0000212 2,-0.00000870,-0.00007562,0.00000370,-0.00006403,0.00000469,0.00000105 ,0.00000062,-0.00000459,0.00000072,-0.00000305,0.00014754,0.00000436,0 .00008512,-0.00007333,-0.00002929,0.00001695,-0.00002288,0.00002747,-0 .00007458,-0.00000374,0.00000053,-0.00000048,0.00002953,0.00001094,-0. 00000510,0.00003679,0.00000911,-0.00003605,-0.00343567,0.00088225,-0.0 0415352,-0.01456250,-0.02360604,0.00419884,-0.16193769,-0.13773000,0.0 1318127,0.01002893,0.00686212,-0.00058877,0.00050585,0.00145544,-0.002 26236,-0.00059882,0.00087268,-0.00031225,-0.00008552,-0.00002802,0.000 24932,0.00032485,0.00052958,-0.00013312,-0.00036967,-0.00122978,0.0012 4604,-0.00201365,0.00132107,-0.00101958,0.00013898,0.00048491,-0.00003 347,-0.00090429,0.00017460,-0.00041469,-0.00148362,0.00021604,-0.00067 564,0.17395608,0.00020464,0.00018067,0.00020083,-0.00006654,0.00003282 ,-0.00006000,0.00005022,-0.00000802,0.00001495,-0.00002073,-0.00000762 ,-0.00000211,0.00000757,-0.00000291,0.00001389,-0.00002788,-0.00000097 ,-0.00001664,0.00001559,0.00000503,-0.00000117,-0.00001860,0.00000195, -0.00001646,0.00000135,0.00000036,0.00000049,-0.00000129,0.00000023,-0 .00000071,0.00003825,0.00000152,0.00002348,-0.00001898,-0.00000780,0.0 0000430,-0.00000555,0.00000696,-0.00001989,-0.00000106,-0.00000006,-0. 00000050,0.00000105,0.00000127,-0.00000051,-0.00001340,-0.00001865,0.0 0000277,0.00053086,0.00245213,0.00217111,0.00277834,0.00552685,-0.0003 9293,-0.13716429,-0.22673498,0.03488350,-0.01834209,-0.01498050,0.0014 0504,0.00214051,-0.00249426,0.00404737,0.00103029,-0.00009856,0.000079 21,-0.00001979,-0.00012572,-0.00028086,-0.00089332,-0.00079834,0.00004 243,-0.00039454,0.00083470,-0.00155959,-0.00059325,-0.00048305,-0.0003 0022,0.00007870,0.00059840,-0.00037039,-0.00055354,0.00047936,0.000293 27,0.00066734,-0.00001183,-0.00045322,0.15028799,0.23543046,-0.0003566 7,-0.00030026,0.00045663,0.00004995,0.00005171,-0.00004532,0.00003239, -0.00001563,0.00002094,-0.00001991,-0.00000623,0.00000251,0.00000714,- 0.00000220,0.00000618,-0.00002081,-0.00000020,-0.00001215,0.00000981,0 .00000463,0.00000019,-0.00001077,0.00000107,-0.00001069,0.00000123,0.0 0000041,0.00000033,-0.00000082,-0.00000003,-0.00000057,0.00002709,0.00 000165,0.00001685,-0.00001321,-0.00000534,0.00000258,-0.00000420,0.000 00478,-0.00001505,-0.00000088,-0.00000006,-0.00000035,0.00000642,0.000 00395,-0.00000266,-0.00003173,-0.00002379,-0.00003090,-0.00363665,0.00 233538,0.00475869,-0.00733595,-0.00977039,0.00397067,0.01293239,0.0346 5113,-0.04213067,0.01000763,0.01025240,0.00261605,-0.00247935,0.003839 50,0.00266410,-0.00039556,0.00001127,-0.00087219,0.00024861,-0.0002938 5,-0.00056112,0.00048361,0.00052114,-0.00003945,0.00104204,-0.00186617 ,-0.00134982,-0.00023011,0.00034016,-0.00093342,0.00013809,-0.00022834 ,-0.00019016,-0.00135648,-0.00004896,-0.00071948,0.00040094,-0.0000032 4,0.00050753,-0.01106681,-0.03781358,0.03509793,-0.00008717,0.00027204 ,0.00101012,0.00002243,-0.00008199,-0.00002470,-0.00025523,0.00002640, -0.00004277,0.00009598,0.00002779,0.00000786,-0.00004299,0.00001280,-0 .00005716,0.00012397,0.00000140,0.00007770,-0.00006294,-0.00001980,0.0 0000217,0.00007810,-0.00001278,0.00007291,-0.00000471,-0.00000207,-0.0 0000412,0.00000406,-0.00000053,0.00000288,-0.00017118,-0.00000602,-0.0 0010111,0.00008387,0.00003422,-0.00002006,0.00002491,-0.00003067,0.000 08545,0.00000319,0.00000024,0.00000110,-0.00001321,-0.00000748,0.00000 055,-0.00014630,-0.00020816,-0.00021748,0.01109348,-0.01628900,0.00923 378,-0.07869002,0.06171147,-0.04047584,-0.00528073,0.02547853,-0.01400 960,-0.00359717,-0.00180480,-0.00304395,-0.00090928,-0.00022375,0.0001 3900,-0.00180742,-0.00386961,-0.00123324,0.00027485,-0.00098231,0.0004 7229,0.00002092,0.00016337,0.00020391,-0.00098087,0.00149591,-0.000933 55,0.00039565,0.00030539,0.00003047,-0.00004673,-0.00004823,-0.0000082 2,0.00000436,-0.00006616,0.00000423,-0.00002798,-0.00004602,0.00002141 ,0.00092891,0.00036390,0.00164868,0.07877951,0.00185760,-0.00102461,-0 .00090720,-0.00023373,-0.00016295,0.00031175,-0.00020464,0.00030496,-0 .00039960,0.00019998,-0.00000060,0.00005634,-0.00003315,0.00001710,-0. 00009387,0.00015388,0.00000157,0.00009092,-0.00007994,-0.00001096,-0.0 0001780,0.00001113,-0.00003210,0.00008447,-0.00000576,0.00000164,-0.00 000895,0.00000009,-0.00000108,0.00000090,-0.00020746,-0.00000528,-0.00 012267,0.00010266,0.00004224,-0.00002565,0.00002757,-0.00003846,0.0001 0352,0.00000667,0.00000335,0.00000564,0.00000121,0.00000488,0.00000414 ,-0.00000268,0.00020645,-0.00057879,0.00803032,-0.01615303,0.01159993, 0.06201688,-0.25267047,0.11222050,-0.00087898,0.00185101,0.00046850,-0 .00123617,0.00275952,0.00143298,-0.00038501,0.00020963,-0.00064590,-0. 00460860,-0.00153380,0.00169572,0.00041956,-0.00087981,0.00059314,0.00 018684,-0.00015198,-0.00017918,0.00035725,-0.00003111,0.00011166,-0.00 013523,-0.00018032,0.00000091,0.00001868,0.00000424,0.00001896,-0.0000 1728,0.00003824,-0.00001596,0.00000811,0.00002928,0.00000021,0.0007660 9,0.00020688,-0.00160850,-0.06659872,0.26613490,0.00003239,-0.00050832 ,-0.00278647,-0.00019464,-0.00009828,-0.00003785,0.00008147,0.00025894 ,-0.00015692,0.00005891,0.00000968,0.00002172,-0.00000526,0.00000450,- 0.00001529,0.00002109,-0.00000373,0.00001455,-0.00000109,-0.00000498,- 0.00002214,-0.00003477,-0.00004235,-0.00000988,-0.00000261,0.00000399, -0.00000132,-0.00000410,0.00000442,0.00000112,-0.00002641,-0.00000130, -0.00001403,0.00001160,0.00000467,-0.00000226,0.00000378,-0.00000420,0 .00001234,0.00000178,0.00000075,0.00000160,-0.00000181,-0.00000147,0.0 0000480,-0.00047628,-0.00023531,-0.00033547,-0.00056416,0.00325125,0.0 0299691,-0.04081140,0.11117422,-0.09856775,-0.00282910,0.01003564,-0.0 0146356,-0.00332239,0.00133436,0.00564920,0.00011687,-0.00064310,-0.00 071331,-0.00077737,0.00209660,0.00520574,-0.00016944,0.00008670,0.0000 3166,0.00019036,-0.00020236,-0.00059945,-0.00056078,0.00052279,-0.0004 9507,0.00024661,0.00017669,-0.00006586,-0.00004049,-0.00000445,0.00002 479,-0.00004143,-0.00001930,0.00000800,0.00002013,-0.00003981,0.000051 44,0.00152782,-0.00180907,-0.00305234,0.04736853,-0.12425856,0.0942043 3,-0.11757745,-0.10131156,0.04076748,0.00167989,0.00011179,0.00197421, -0.00108509,0.00042463,0.00009215,-0.00050728,0.00037239,-0.00085250,0 .00002199,-0.00007880,-0.00029626,0.00038128,0.00001454,0.00021606,-0. 00024850,-0.00008542,0.00000981,0.00023887,-0.00016814,0.00034202,0.00 002308,-0.00002154,0.00000901,0.00001237,0.00000998,0.00001953,-0.0005 9862,0.00005322,-0.00032218,0.00027899,0.00010637,-0.00006216,0.000089 21,-0.00012281,0.00025749,0.00000869,-0.00000708,0.00000287,-0.0014177 8,0.00022051,-0.00112234,0.00083413,-0.00001494,-0.00018694,-0.0197170 7,-0.02437331,0.00873454,-0.00471649,0.00211300,-0.00276332,-0.0001459 5,-0.00169281,0.00030346,0.00053712,0.00025889,0.00010039,-0.00026410, 0.00018445,-0.00032980,0.00110162,-0.00218254,0.00103768,0.00014917,0. 00115853,-0.00035106,-0.00002271,0.00001381,-0.00000972,-0.00040323,0. 00008238,-0.00015156,0.00007819,0.00009790,0.00000213,-0.00001631,0.00 001081,-0.00000926,-0.00000395,-0.00001713,0.00001692,-0.00000721,-0.0 0002448,-0.00000699,-0.00046651,0.00002663,-0.00017321,0.00021937,-0.0 0001066,0.00027588,0.13300456,-0.10254066,-0.19101538,0.06488179,-0.00 109967,0.00053243,0.00258564,-0.00076857,-0.00011454,-0.00025071,-0.00 057209,-0.00014317,0.00047166,0.00009750,0.00015373,-0.00055053,0.0000 5547,-0.00003464,0.00008823,-0.00011009,-0.00002622,-0.00003916,0.0002 3485,-0.00013390,0.00010558,0.00002867,0.00001976,-0.00002155,0.000010 98,0.00000860,0.00000683,-0.00016732,0.00009025,-0.00010085,0.00007142 ,0.00003264,-0.00005141,-0.00001440,-0.00005340,0.00003397,0.00000297, -0.00001456,0.00000884,0.00024983,0.00062034,-0.00046362,-0.00002175,0 .00117443,-0.00019406,-0.00190819,0.00044365,0.00148067,0.00026974,0.0 0081033,0.00045854,0.00010263,0.00003067,-0.00004013,0.00040670,0.0000 9184,0.00002265,-0.00021190,-0.00004125,-0.00051437,0.00262807,0.00045 079,0.00039655,-0.00022420,0.00066077,0.00010747,-0.00002645,0.0000105 9,0.00000670,-0.00035221,0.00004918,-0.00008938,0.00007510,0.00008955, 0.00002458,-0.00000704,-0.00000134,-0.00000204,0.00000132,-0.00001874, 0.00000179,-0.00001238,-0.00002031,0.00000798,-0.00001269,-0.00000856, -0.00003856,0.00007859,0.00001390,-0.00006091,0.10431042,0.22374468,0. 04342619,0.06739769,-0.07786159,0.01857915,0.02473252,-0.01441249,0.00 144069,-0.00020752,0.00167843,-0.00047873,0.00012597,-0.00056256,-0.00 004859,-0.00023511,0.00042713,-0.00046707,-0.00008521,-0.00012568,0.00 039315,-0.00001338,0.00014183,-0.00030202,0.00000407,-0.00068560,-0.00 005637,-0.00006159,0.00020173,-0.00000715,0.00002466,0.00000653,0.0004 9102,0.00001499,0.00038178,-0.00028290,-0.00014015,0.00010192,-0.00000 967,0.00010124,-0.00025502,-0.00002122,0.00000856,-0.00001713,-0.00138 502,-0.00016356,0.00004891,-0.00091364,0.00104980,-0.00627605,-0.01049 381,-0.00861842,0.00414540,-0.00177276,0.00120424,-0.00016316,-0.00036 753,-0.00038177,-0.00014493,-0.00001502,-0.00020214,0.00023727,0.00017 105,-0.00014054,0.00016817,-0.00055854,-0.00109571,0.00026866,0.000136 10,0.00011420,-0.00005456,0.00004744,-0.00000246,-0.00002569,-0.000149 64,0.00002302,-0.00009412,0.00003406,0.00004617,-0.00001618,-0.0000078 3,0.00000330,-0.00000170,0.00000291,-0.00000713,0.00000553,0.00000216, -0.00000668,0.00000296,-0.00011747,-0.00004545,-0.00015550,0.00009253, -0.00010399,0.00001557,-0.04376822,-0.06725692,0.08661969,-0.07468006, 0.03443045,-0.00754293,0.00215419,0.00485449,0.00762944,-0.00200924,-0 .00070471,-0.00139143,0.00070670,-0.00086793,-0.00021494,0.00023876,-0 .00020675,-0.00008445,0.00077042,0.00035430,0.00010278,-0.00085772,-0. 00011551,-0.00012597,0.00085221,-0.00039020,0.00095305,0.00000052,-0.0 0000721,-0.00004321,0.00001837,0.00000100,0.00001325,-0.00068654,0.000 10105,-0.00041762,0.00035266,0.00013849,-0.00011085,0.00004397,-0.0001 6006,0.00027780,0.00003305,-0.00004553,-0.00001350,0.00015241,0.000601 25,-0.00026902,0.00016747,-0.00022578,-0.00068990,-0.02267960,0.039321 03,0.00973061,0.00098366,0.00100153,0.00063033,0.00050696,0.00077186,- 0.00079561,0.00262970,0.00094561,0.00071505,-0.00204487,-0.00043003,-0 .00260476,-0.00358806,-0.00304140,0.00245358,0.00009661,0.00053742,0.0 0055726,-0.00045126,0.00002838,-0.00059050,-0.00375322,-0.00008803,-0. 00131477,0.00078998,0.00099175,-0.00005059,-0.00014640,-0.00005341,-0. 00002588,-0.00000485,-0.00021234,0.00001658,-0.00007713,-0.00018135,0. 00011116,-0.00018270,-0.00010897,0.00008957,0.00002170,0.00043892,-0.0 0016150,0.00788832,-0.00082737,-0.00266052,0.10737412,0.03377992,-0.13 547077,0.01075031,0.00246533,-0.00429398,-0.01368761,0.00377237,0.0003 6103,0.00172788,-0.00150633,-0.00064983,0.00015770,0.00054565,-0.00021 953,0.00044969,-0.00171406,-0.00008952,-0.00091429,0.00104037,0.000146 53,-0.00002882,-0.00115164,0.00048887,-0.00119571,0.00002874,0.0000213 1,0.00005006,-0.00003097,0.00000100,-0.00003164,0.00222011,0.00012249, 0.00134447,-0.00110607,-0.00045379,0.00026436,-0.00031044,0.00039730,- 0.00112289,-0.00003740,-0.00000035,-0.00000288,0.00053790,0.00009280,0 .00019095,-0.00032182,0.00157491,-0.00069506,0.01708112,-0.01413566,-0 .00451741,-0.00297902,-0.00153577,0.00168498,0.00111953,0.00038946,0.0 0123869,-0.00132921,0.00056631,-0.00082004,0.00024910,0.00034987,0.001 19567,0.00266132,0.00137460,-0.00102034,-0.00021389,0.00014831,-0.0008 3761,0.00029506,-0.00006390,0.00027422,0.00194306,0.00003861,0.0005480 6,-0.00039105,-0.00053136,0.00002396,0.00007606,0.00002491,0.00001286, -0.00001618,0.00011212,-0.00001147,0.00003356,0.00009328,-0.00005693,0 .00026120,0.00002264,0.00000392,0.00039169,0.00100943,-0.00111593,0.02 154229,-0.03826981,-0.01653657,-0.09586334,0.22182841,0.01412288,-0.02 898795,-0.08175314,0.01259520,-0.03700221,-0.02939936,0.00889437,-0.00 168117,0.00466840,-0.00308143,-0.00152335,-0.00084879,0.00175295,-0.00 063286,0.00207078,-0.00451990,-0.00015246,-0.00272583,0.00248261,0.000 66924,0.00038361,-0.00166247,0.00133496,-0.00219804,0.00011399,0.00002 026,-0.00002771,-0.00000027,-0.00003517,-0.00004669,0.00611021,0.00014 398,0.00360119,-0.00302193,-0.00127268,0.00083704,-0.00076830,0.001179 02,-0.00305488,-0.00008651,0.00005906,0.00001487,0.00013245,-0.0000227 3,0.00013880,0.00026402,0.00002727,0.00201290,0.00018187,0.00453129,0. 00531272,-0.00045614,0.00014116,0.00109286,0.00040056,0.00001234,-0.00 000917,0.00037295,0.00041089,-0.00017285,-0.00059861,-0.00055745,-0.00 041238,0.00019099,-0.00004145,-0.00011642,-0.00027331,-0.00003500,0.00 015249,0.00001418,0.00002736,0.00004900,-0.00038479,-0.00001778,-0.000 06925,0.00007079,0.00008393,0.00000073,-0.00001005,-0.00000749,0.00000 025,-0.00000043,-0.00001922,-0.00000406,-0.00001349,-0.00001564,0.0000 1291,0.00008239,-0.00002881,0.00000284,-0.00039362,0.00005605,0.000012 53,-0.00294859,-0.00213311,0.00462081,0.01642569,0.01869430,0.60227613 ,-0.00181763,0.00111773,0.02009486,-0.00004844,0.00282763,0.00195789,- 0.00092807,0.00020814,-0.00059033,0.00052733,0.00020767,0.00005725,-0. 00018728,0.00003093,-0.00025642,0.00059900,0.00003059,0.00033110,-0.00 037813,-0.00006878,-0.00013273,0.00028820,-0.00031394,0.00050034,-0.00 000722,0.00000888,0.00000040,-0.00000525,0.00000482,0.00000378,-0.0007 3204,-0.00000877,-0.00043083,0.00034927,0.00016173,-0.00012272,0.00007 127,-0.00015765,0.00038190,0.00000237,-0.00001922,-0.00001000,-0.00001 986,0.00002731,-0.00006024,0.00004817,-0.00007248,-0.00021358,0.000706 95,-0.00058415,0.00059817,-0.00032224,-0.00069748,-0.00010245,-0.00004 429,-0.00008805,-0.00004533,-0.00074096,-0.00016204,-0.00012202,0.0005 9016,0.00018224,0.00023764,-0.00020794,0.00082815,-0.00058386,-0.00004 355,-0.00009278,-0.00000222,0.00007635,-0.00004266,0.00004497,0.000978 79,0.00000713,0.00032482,-0.00021206,-0.00024953,0.00003539,0.00003800 ,0.00001200,0.00000838,0.00000713,0.00005378,-0.00000570,0.00001332,0. 00004515,-0.00003067,0.00007258,0.00002980,0.00001354,-0.00012497,0.00 001366,0.00014451,0.00041216,0.00022574,-0.00050526,-0.01554260,0.0178 9831,-0.04466411,0.01631869,-0.00029846,-0.00208709,-0.03581391,0.0017 2826,-0.00402978,-0.00270300,0.00122605,-0.00001533,0.00063862,-0.0002 4523,-0.00006168,0.00005619,0.00008640,-0.00006150,0.00011933,-0.00054 763,-0.00010595,-0.00019033,0.00043691,0.00015258,0.00006053,-0.000305 90,0.00018816,-0.00040658,0.00001524,-0.00000964,-0.00001077,0.0000044 8,-0.00000811,-0.00000340,0.00065609,0.00000466,0.00041223,-0.00034615 ,-0.00014666,0.00010184,-0.00006307,0.00013210,-0.00032909,-0.00000940 ,0.00000461,-0.00000112,-0.00006141,-0.00005421,-0.00000165,0.00023587 ,-0.00007917,-0.00006525,0.00015019,0.00084344,0.00035415,0.00042389,0 .00023075,0.00007061,-0.00025537,0.00017677,-0.00024624,0.00024513,-0. 00022136,0.00014095,-0.00003248,-0.00010523,-0.00001865,-0.00009690,-0 .00016115,0.00010860,-0.00001246,-0.00006655,0.00004486,-0.00002106,0. 00001839,-0.00002014,-0.00044021,0.00001140,-0.00014037,0.00009618,0.0 0012100,-0.00001421,-0.00001644,-0.00000619,-0.00000303,0.00000227,-0. 00002570,0.00000209,-0.00000411,-0.00002000,0.00001533,-0.00001863,-0. 00001161,-0.00000682,-0.00004951,0.00000041,0.00010082,-0.00074825,0.0 0029357,-0.00014765,0.01972520,-0.03535229,0.04542694,-0.02138283,0.04 016281,-0.00272136,0.00417251,-0.01323151,0.00135021,-0.00512268,-0.00 210830,0.00140233,-0.00020788,0.00094057,-0.00009586,0.00012842,0.0000 8327,-0.00003541,0.00000176,0.00005791,-0.00038632,-0.00010017,-0.0000 6941,0.00037996,0.00008017,0.00004980,-0.00020840,0.00025089,-0.000300 01,0.00000624,0.00000268,-0.00000938,0.00000360,-0.00000210,-0.0000004 0,0.00042647,-0.00001457,0.00027347,-0.00022905,-0.00009647,0.00006776 ,-0.00003497,0.00009372,-0.00021440,-0.00000854,0.00000232,-0.00000240 ,-0.00010156,-0.00009212,-0.00000877,-0.00014254,0.00015139,0.00051569 ,0.00022403,0.00146931,0.00167405,-0.00011695,0.00020939,0.00006432,0. 00008774,-0.00005391,-0.00006318,0.00036154,0.00012127,0.00006133,-0.0 0022577,-0.00013491,-0.00035188,-0.00017752,-0.00018011,0.00025224,0.0 0002157,0.00007237,0.00013894,-0.00005467,0.00001951,-0.00005927,-0.00 054188,-0.00000463,-0.00016635,0.00010774,0.00014292,-0.00000806,-0.00 002206,-0.00000659,-0.00000453,-0.00000073,-0.00002906,0.00000456,-0.0 0001029,-0.00002636,0.00001377,-0.00006016,-0.00001751,-0.00000518,0.0 0010131,0.00005947,0.00001908,-0.00093903,0.00098411,0.00082362,-0.020 66756,0.00425844,-0.50146000,0.02264586,-0.00661665,0.51345472,-0.0015 6540,0.00222920,0.00874522,-0.01521261,-0.01777748,-0.00440150,-0.0333 3731,0.01738129,-0.00672808,0.00722057,0.00152764,-0.00081825,-0.00303 007,0.00013939,-0.00432596,0.00931228,0.00044494,0.00496931,-0.0059405 4,-0.00202220,-0.00113888,0.00405863,-0.00207805,0.00706958,-0.0001887 6,0.00019119,0.00010913,0.00000724,0.00006535,0.00007636,-0.01180470,- 0.00026759,-0.00704315,0.00580473,0.00249773,-0.00168178,0.00135370,-0 .00225037,0.00591749,0.00002714,0.00016461,0.00008187,-0.00019308,0.00 032294,0.00003632,0.00273794,-0.00815642,-0.00215725,0.00054309,-0.000 67905,-0.00079747,-0.00014663,-0.00017052,-0.00009544,-0.00015843,0.00 023365,0.00003063,0.00021373,-0.00005751,0.00014281,-0.00030147,0.0000 4995,0.00007042,-0.00024729,-0.00005427,-0.00010059,0.00011508,0.00003 416,-0.00010975,-0.00003554,0.00002095,-0.00002627,-0.00046150,0.00001 370,-0.00020707,0.00010481,0.00011627,-0.00002847,-0.00001616,-0.00000 600,-0.00000380,-0.00000426,-0.00002516,0.00000434,-0.00000297,-0.0000 2209,0.00002005,-0.00004898,-0.00001447,-0.00001169,0.00014766,0.00008 700,-0.00013324,0.00046048,0.00011800,-0.00080566,0.00143673,-0.002118 77,-0.00351398,0.00042667,-0.00026328,-0.00103927,0.04832037,0.0005752 8,-0.00555280,-0.01174111,-0.04624428,-0.00280926,0.00410002,0.0459938 2,-0.00453115,0.02285282,-0.01818227,-0.00592277,-0.00001058,0.0084628 9,-0.00208683,0.00954936,-0.02030958,-0.00076422,-0.01228117,0.0119617 6,0.00261370,0.00260956,-0.00805500,0.00407491,-0.01554420,0.00040513, -0.00006235,-0.00009513,-0.00008640,0.00024119,-0.00002581,0.02573583, 0.00075220,0.01523730,-0.01228638,-0.00516637,0.00340459,-0.00314026,0 .00470237,-0.01250973,-0.00018385,0.00012551,0.00010825,0.00003070,-0. 00003775,0.00029212,0.00870489,-0.01726454,-0.00644315,-0.00046126,0.0 0043722,0.00072272,0.00031601,-0.00001449,0.00035414,-0.00004615,-0.00 011985,-0.00012678,-0.00036355,-0.00011686,-0.00007275,0.00058529,-0.0 0003787,-0.00008188,0.00017623,0.00023249,-0.00008287,-0.00017791,-0.0 0008318,0.00016628,0.00005489,-0.00002593,0.00003989,0.00065326,-0.000 01091,0.00026037,-0.00013805,-0.00015557,0.00003690,0.00002181,0.00000 812,0.00000506,0.00000722,0.00003418,-0.00000498,0.00000875,0.00003053 ,-0.00002615,0.00006853,0.00001927,0.00001238,-0.00010437,-0.00005325, 0.00002735,-0.00065849,0.00042078,0.00142351,-0.00144637,0.00389440,0. 00451786,-0.00000421,0.00060180,0.00166506,0.03749221,-0.00970247,0.00 918392,-0.01929417,-0.00843870,-0.02122621,0.01711289,-0.03872411,0.01 445591,0.00555873,0.01094989,-0.00705943,-0.00241465,0.00040410,0.0034 3802,-0.00089108,0.00304007,-0.00968285,-0.00082288,-0.00482758,0.0066 8572,0.00081272,0.00128025,-0.00487450,0.00145320,-0.00845501,0.000139 19,0.00024214,-0.00005446,-0.00003632,0.00024680,0.00005712,0.01136154 ,0.00038908,0.00692841,-0.00542194,-0.00225445,0.00139125,-0.00137497, 0.00201545,-0.00542407,-0.00008386,0.00007438,0.00006712,-0.00000733,0 .00014488,0.00017023,-0.00151236,0.00403315,0.00081151,-0.00047730,-0. 00032332,0.00016079,-0.00007037,0.00000845,0.00005833,0.00021219,-0.00 019446,0.00003728,-0.00017499,0.00018188,-0.00016842,0.00000922,-0.000 02462,-0.00012284,0.00016706,0.00005755,0.00001928,-0.00004467,0.00002 611,0.00000437,0.00002158,-0.00001936,0.00001870,0.00039978,-0.0000058 6,0.00016392,-0.00008914,-0.00010598,0.00002500,0.00001459,0.00000547, 0.00000293,0.00000034,0.00002236,-0.00000354,0.00000442,0.00001761,-0. 00001608,0.00002813,0.00001060,0.00000736,-0.00002275,0.00003329,0.000 04858,0.00018498,0.00016281,0.00104009,-0.00000595,0.00011809,-0.00513 279,0.00063434,-0.00105619,-0.00023798,0.02384184,-0.02783115,0.061791 75,0.00040007,-0.00135356,-0.00431730,-0.02192118,0.03763906,0.0103046 3,0.01628227,-0.00034024,0.00824292,-0.00534673,-0.00190591,0.00000889 ,0.00263504,-0.00073545,0.00322656,-0.00751729,-0.00035403,-0.00424842 ,0.00451983,0.00103764,0.00066159,-0.00282408,0.00093149,-0.00514707,0 .00012357,0.00005681,-0.00002877,-0.00004540,0.00006301,-0.00001806,0. 00984760,0.00030953,0.00590290,-0.00489401,-0.00210830,0.00142677,-0.0 0115488,0.00190530,-0.00501702,-0.00006916,0.00000934,0.00000094,0.000 02629,0.00000084,0.00010226,0.00072090,0.00011487,-0.00049006,-0.00035 270,0.00031750,0.00020055,0.00010586,-0.00000035,0.00003087,0.00011955 ,-0.00008087,-0.00001101,-0.00011829,0.00004284,-0.00006342,0.00015563 ,-0.00001599,-0.00000642,0.00023182,0.00001959,0.00003868,-0.00001470, 0.00006241,0.00002003,0.00002489,-0.00001324,0.00002104,0.00027445,-0. 00000822,0.00010343,-0.00005864,-0.00006830,0.00002195,0.00000972,0.00 000431,0.00000230,0.00000268,0.00001353,-0.00000428,0.00000302,0.00001 448,-0.00001384,0.00003323,0.00000991,0.00001026,-0.00006459,-0.000039 67,0.00004000,-0.00015708,-0.00001599,0.00029045,-0.00053334,0.0011902 4,0.00189503,-0.00010694,0.00014618,0.00061472,-0.00456046,-0.02811513 ,-0.01286708,0.30739444,-0.00069708,0.00257385,0.00741837,0.05719979,- 0.06139559,-0.01741736,-0.02962398,0.00002365,-0.01651907,0.01191124,0 .00425597,0.00026674,-0.00562689,0.00159630,-0.00651266,0.01459824,0.0 0067304,0.00860163,-0.00868228,-0.00176242,-0.00155291,0.00575058,-0.0 0234939,0.01079232,-0.00022024,-0.00016475,0.00000188,0.00008612,-0.00 017798,0.00002091,-0.01877286,-0.00062060,-0.01119447,0.00913622,0.003 89447,-0.00258228,0.00225952,-0.00351512,0.00931589,0.00016377,-0.0001 1120,-0.00006403,0.00000664,-0.00006525,-0.00026799,-0.00246906,0.0035 1873,0.00191302,0.00068133,-0.00016787,-0.00071287,-0.00000420,0.00007 974,-0.00025682,-0.00014515,0.00014862,-0.00001272,0.00034547,-0.00007 401,0.00020014,-0.00021055,0.00006335,0.00003472,-0.00017437,-0.000364 64,0.00008721,0.00010360,0.00003410,-0.00004843,-0.00006379,0.00003240 ,-0.00003766,-0.00060994,0.00000991,-0.00023891,0.00013331,0.00015384, -0.00002955,-0.00002413,-0.00000701,-0.00000619,-0.00000380,-0.0000322 8,0.00000671,-0.00000601,-0.00002910,0.00002059,-0.00006479,-0.0000161 5,-0.00001333,0.00007386,0.00007645,-0.00000683,0.00038352,0.00015928, -0.00079368,0.00078352,-0.00192015,-0.00280960,-0.00004321,-0.00024489 ,-0.00105665,-0.03555353,0.03429609,0.01141023,-0.05899025,0.04135354, -0.00145159,0.00293957,0.00240027,0.02091084,-0.02443993,0.00364434,-0 .01137984,-0.00001577,-0.00578912,0.00463546,0.00158755,-0.00016650,-0 .00208192,0.00053637,-0.00208369,0.00575577,0.00044459,0.00301987,-0.0 0381073,-0.00072864,-0.00069927,0.00292273,-0.00117033,0.00481166,-0.0 0010800,-0.00006819,0.00002482,0.00002826,-0.00009909,-0.00000588,-0.0 0695282,-0.00020276,-0.00420912,0.00333988,0.00138512,-0.00087344,0.00 084592,-0.00125364,0.00335147,0.00006432,-0.00003688,-0.00002704,-0.00 002588,-0.00008807,-0.00009311,-0.00039501,-0.00015406,0.00057296,0.00 026910,-0.00000778,-0.00050725,0.00038140,0.00029412,-0.00004494,-0.00 045386,0.00012787,-0.00018797,0.00030909,-0.00035677,0.00031972,0.0003 6240,-0.00003498,0.00001137,-0.00019791,-0.00044261,-0.00035928,-0.000 15334,-0.00017606,0.00016848,-0.00004383,0.00003713,-0.00003346,-0.000 55039,-0.00000696,-0.00018307,0.00012424,0.00015773,-0.00002753,-0.000 02611,-0.00000735,-0.00000641,0.00000034,-0.00002983,0.00000896,-0.000 00465,-0.00002764,0.00001853,-0.00004477,-0.00001858,-0.00001731,0.000 00508,-0.00000513,0.00003132,-0.00008326,-0.00004040,-0.00006874,0.000 20887,-0.00052090,0.00007756,-0.00015354,0.00013842,-0.00016088,-0.019 16615,0.01847305,-0.02060563,0.25317565,-0.03009927,0.23893787,-0.0004 1107,0.00062371,-0.00035694,0.00014019,0.00175011,0.00167135,0.0004627 4,0.00002653,0.00021146,0.00018952,-0.00007379,-0.00005722,-0.00009717 ,0.00001273,-0.00007764,0.00031035,0.00007903,0.00016020,-0.00023812,- 0.00006984,-0.00007356,0.00025880,-0.00021284,0.00016045,-0.00001247,0 .00001665,0.00000557,-0.00000174,-0.00000682,-0.00000425,-0.00040828,0 .00000156,-0.00024298,0.00021478,0.00009137,-0.00007503,0.00004004,-0. 00009312,0.00022337,-0.00000122,-0.00000415,-0.00000408,-0.00001133,-0 .00000331,-0.00000563,0.00001857,0.00013070,0.00006645,0.00003993,-0.0 0028885,-0.00035620,0.00041629,0.00023281,-0.00004089,-0.00027986,0.00 008903,-0.00009256,0.00007094,-0.00023361,0.00016550,0.00026028,-0.000 00301,-0.00001482,-0.00009031,-0.00029215,-0.00018930,-0.00010996,-0.0 0008413,0.00013102,-0.00001095,0.00001339,-0.00001341,-0.00019531,0.00 000224,-0.00006739,0.00004592,0.00006054,-0.00000990,-0.00000946,-0.00 000265,-0.00000267,0.00000141,-0.00001005,0.00000450,-0.00000123,-0.00 001063,0.00000825,-0.00001565,-0.00000464,-0.00000459,-0.00000940,-0.0 0002641,0.00001650,-0.00006417,-0.00007504,0.00008776,0.00001908,-0.00 004274,0.00029480,-0.00005694,0.00004044,0.00008657,-0.00503466,-0.001 25100,-0.00575078,-0.29317141,0.05836939,-0.24625576,0.29774186,0.0005 8645,-0.00048461,0.00022544,0.00114490,-0.00310838,-0.00274449,-0.0009 9117,-0.00027086,-0.00078120,-0.00004315,0.00021879,0.00006422,-0.0000 5697,0.00009794,-0.00017141,0.00023163,-0.00011661,0.00018827,0.000020 90,0.00003105,0.00006986,-0.00029563,0.00030558,0.00004638,0.00001143, -0.00002481,0.00000309,0.00000463,0.00000409,0.00000162,-0.00043813,-0 .00003628,-0.00025851,0.00024007,0.00012829,-0.00010778,0.00003427,-0. 00010972,0.00028627,-0.00000374,0.00000032,0.00000265,0.00001860,0.000 01055,-0.00001183,-0.00008692,0.00010384,0.00003588,0.00000448,0.00008 097,0.00029178,-0.00036765,-0.00023758,0.00006292,0.00020290,-0.000095 91,0.00007696,-0.00018445,0.00016337,-0.00017895,-0.00020491,0.0000273 0,-0.00001695,-0.00006553,0.00031990,0.00004846,0.00001995,0.00000454, -0.00006135,0.00002313,-0.00001796,0.00001196,0.00028416,0.00000430,0. 00010717,-0.00006481,-0.00008132,0.00000930,0.00001370,0.00000332,0.00 000320,-0.00000137,0.00001638,-0.00000311,0.00000087,0.00001293,-0.000 00766,0.00001781,0.00000810,0.00001000,0.00001437,0.00001371,-0.000033 06,0.00002192,-0.00000592,-0.00002830,-0.00004999,-0.00007188,-0.00035 978,0.00006641,-0.00006834,-0.00012332,0.00838664,0.00203370,0.0111003 0,0.05025666,-0.01992491,0.03391009,-0.05875145,0.02106613,0.00014582, -0.00004748,-0.00014313,0.00086629,-0.00162414,-0.00017679,-0.00033298 ,-0.00042855,-0.00043992,0.00011882,0.00010851,0.00003539,-0.00014714, 0.00006224,-0.00022909,0.00047968,-0.00001467,0.00030090,-0.00019531,- 0.00003314,0.00001139,-0.00004771,0.00007523,0.00009590,-0.00000896,-0 .00001957,0.00001669,0.00000048,-0.00000094,-0.00000317,-0.00073756,-0 .00003162,-0.00043799,0.00040479,0.00019845,-0.00016241,0.00005993,-0. 00017688,0.00043913,-0.00000074,-0.00000322,0.00000014,0.00001848,0.00 001538,-0.00000861,-0.00002839,0.00014305,-0.00002116,-0.00004504,-0.0 0022441,0.00009553,-0.00009761,-0.00010559,-0.00006097,0.00019478,-0.0 0000870,0.00006309,-0.00024348,0.00011864,-0.00013138,-0.00027719,0.00 008913,0.00000530,0.00005456,0.00025548,0.00002110,0.00010476,0.000029 75,-0.00020743,0.00002049,-0.00001786,0.00001817,0.00029672,0.00001543 ,0.00008942,-0.00006620,-0.00008410,0.00001420,0.00001524,0.00000457,0 .00000306,0.00000064,0.00001591,-0.00000484,0.00000328,0.00001541,-0.0 0000921,0.00001374,0.00001494,0.00001295,0.00000623,0.00002275,-0.0000 1632,0.00002980,0.00001132,-0.00001532,-0.00013357,0.00012749,0.000092 95,0.00001688,0.00000355,-0.00003322,0.00321831,0.00101886,0.00373288, -0.25410967,0.04214292,-0.22124956,0.25040184,-0.04166812,0.21830235\\ -0.00000144,-0.00000044,-0.00000106,-0.00000343,0.00000620,0.00000272, -0.00000125,0.,0.,0.00000035,0.00000138,-0.00000013,0.00000159,-0.0000 0006,0.00000180,-0.00000312,0.00000093,0.00000164,-0.00000058,-0.00000 256,-0.00000075,-0.00000003,-0.00000161,0.00000036,-0.00000005,-0.0000 0186,-0.00000071,-0.00000055,-0.00000194,-0.00000064,0.00000195,-0.000 00889,0.00000802,-0.00000177,0.00000309,-0.00000413,-0.00000157,0.0000 0179,-0.00000377,0.00000064,0.00000089,0.00000152,-0.00000061,0.000001 04,0.00000118,0.00000186,-0.00000217,-0.00000098,0.00000132,0.00000003 ,-0.00000244,0.00000054,0.00000047,-0.00000120,0.00000072,0.00000046,- 0.00000101,0.00000227,0.00000175,0.00000120,0.00000050,0.00000038,0.00 000079,0.00000016,0.00000088,0.00000231,-0.00000050,0.00000105,0.00000 147,-0.00000040,0.00000122,0.00000099,-0.00000139,0.00000045,-0.000001 64,-0.00000040,0.00000010,-0.00000129,0.00000014,0.00000046,-0.0000007 2,0.00000056,0.00000074,-0.00000197,0.00000055,-0.00000093,-0.00000126 ,0.00000047,-0.00000012,-0.00000162,0.00000082,-0.00000002,-0.00000177 ,0.00000076,0.00000075,0.00000058,0.00000228,0.00000206,0.00000073,-0. 00000073,0.00000098,-0.00000034,0.00000318,-0.00000296,0.00000016,0.00 000079,-0.00000760,0.00000033,-0.00000361,0.00000407,0.00000167\\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 11 hours 14 minutes 11.7 seconds. Elapsed time: 0 days 0 hours 42 minutes 19.8 seconds. File lengths (MBytes): RWF= 1531 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 13:10:15 2025.