Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237295/Gau-401982.inp" -scrdir="/scratch/webmo-1704971/237295/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 401984. 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). 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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 30-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,NewEstmFC) SCRF=(PCM,Solven t=Water) FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=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=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=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; --------------------------------------------- C15H14O4N(-1) (E) intermediate E1cB TS2 (H2O) --------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 N 12 B16 11 A15 10 D14 0 O 17 B17 12 A16 11 D15 0 O 17 B18 12 A17 11 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 11 A19 12 D18 0 H 8 B21 9 A20 10 D19 0 H 7 B22 8 A21 9 D20 0 C 6 B23 7 A22 8 D21 0 C 3 B24 4 A23 5 D22 0 H 25 B25 3 A24 4 D23 0 H 24 B26 25 A25 3 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 O 7 B32 8 A31 9 D30 0 H 33 B33 7 A32 8 D31 0 Variables: B1 1.42729 B2 1.36396 B3 1.39789 B4 1.39029 B5 1.39759 B6 1.4761 B7 1.40664 B8 1.40447 B9 1.4331 B10 1.36718 B11 1.41175 B12 1.41067 B13 1.43359 B14 1.08171 B15 1.0816 B16 1.40919 B17 1.25783 B18 1.26049 B19 1.08098 B20 1.08431 B21 1.08448 B22 1.08211 B23 1.40306 B24 1.3997 B25 1.0834 B26 1.08457 B27 1.08315 B28 1.08175 B29 1.08751 B30 1.09327 B31 1.09323 B32 1.90033 B33 0.96693 A1 118.33826 A2 124.19231 A3 119.83301 A4 121.83642 A5 122.77197 A6 120.7554 A7 125.48244 A8 120.00824 A9 122.29639 A10 120.04921 A11 119.32227 A12 116.00748 A13 119.34511 A14 120.53841 A15 120.47733 A16 119.12622 A17 119.63165 A18 119.1309 A19 119.25693 A20 116.42165 A21 116.87211 A22 119.80707 A23 119.15176 A24 118.82085 A25 119.05956 A26 119.80712 A27 119.27571 A28 106.21759 A29 111.15798 A30 111.16494 A31 107.97487 A32 100.54799 D1 -0.29812 D2 -179.83385 D3 -0.42137 D4 179.69323 D5 -36.18412 D6 -162.74785 D7 179.47148 D8 -178.92542 D9 0.409 D10 -0.68228 D11 0.65485 D12 177.66443 D13 179.98107 D14 179.41842 D15 10.77881 D16 -165.31942 D17 -179.97216 D18 -179.19917 D19 -0.38152 D20 -18.75838 D21 143.39565 D22 0.27423 D23 -179.94809 D24 179.79745 D25 -1.08301 D26 179.46546 D27 179.92915 D28 -61.15835 D29 61.00981 D30 81.66356 D31 175.17284 Add virtual bond connecting atoms O33 and C7 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4273 estimate D2E/DX2 ! ! R2 R(1,30) 1.0875 estimate D2E/DX2 ! ! R3 R(1,31) 1.0933 estimate D2E/DX2 ! ! R4 R(1,32) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.364 estimate D2E/DX2 ! ! R6 R(3,4) 1.3979 estimate D2E/DX2 ! ! R7 R(3,25) 1.3997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3903 estimate D2E/DX2 ! ! R9 R(4,29) 1.0818 estimate D2E/DX2 ! ! R10 R(5,6) 1.3976 estimate D2E/DX2 ! ! R11 R(5,28) 1.0831 estimate D2E/DX2 ! ! R12 R(6,7) 1.4761 estimate D2E/DX2 ! ! R13 R(6,24) 1.4031 estimate D2E/DX2 ! ! R14 R(7,8) 1.4066 estimate D2E/DX2 ! ! R15 R(7,23) 1.0821 estimate D2E/DX2 ! ! R16 R(7,33) 1.9003 estimate D2E/DX2 ! ! R17 R(8,9) 1.4045 estimate D2E/DX2 ! ! R18 R(8,22) 1.0845 estimate D2E/DX2 ! ! R19 R(9,10) 1.4331 estimate D2E/DX2 ! ! R20 R(9,14) 1.4336 estimate D2E/DX2 ! ! R21 R(10,11) 1.3672 estimate D2E/DX2 ! ! R22 R(10,21) 1.0843 estimate D2E/DX2 ! ! R23 R(11,12) 1.4117 estimate D2E/DX2 ! ! R24 R(11,20) 1.081 estimate D2E/DX2 ! ! R25 R(12,13) 1.4107 estimate D2E/DX2 ! ! R26 R(12,17) 1.4092 estimate D2E/DX2 ! ! R27 R(13,14) 1.3681 estimate D2E/DX2 ! ! R28 R(13,16) 1.0816 estimate D2E/DX2 ! ! R29 R(14,15) 1.0817 estimate D2E/DX2 ! ! R30 R(17,18) 1.2578 estimate D2E/DX2 ! ! R31 R(17,19) 1.2605 estimate D2E/DX2 ! ! R32 R(24,25) 1.3846 estimate D2E/DX2 ! ! R33 R(24,27) 1.0846 estimate D2E/DX2 ! ! R34 R(25,26) 1.0834 estimate D2E/DX2 ! ! R35 R(33,34) 0.9669 estimate D2E/DX2 ! ! A1 A(2,1,30) 106.2176 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.158 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.1649 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.3984 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.4009 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.433 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3383 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.1923 estimate D2E/DX2 ! ! A9 A(2,3,25) 116.6558 estimate D2E/DX2 ! ! A10 A(4,3,25) 119.1518 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.833 estimate D2E/DX2 ! ! A12 A(3,4,29) 120.8912 estimate D2E/DX2 ! ! A13 A(5,4,29) 119.2757 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.8364 estimate D2E/DX2 ! ! A15 A(4,5,28) 118.3521 estimate D2E/DX2 ! ! A16 A(6,5,28) 119.8071 estimate D2E/DX2 ! ! A17 A(5,6,7) 122.772 estimate D2E/DX2 ! ! A18 A(5,6,24) 117.4197 estimate D2E/DX2 ! ! A19 A(7,6,24) 119.8071 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.7554 estimate D2E/DX2 ! ! A21 A(6,7,23) 112.8884 estimate D2E/DX2 ! ! A22 A(6,7,33) 101.2585 estimate D2E/DX2 ! ! A23 A(8,7,23) 116.8721 estimate D2E/DX2 ! ! A24 A(8,7,33) 107.9749 estimate D2E/DX2 ! ! A25 A(23,7,33) 90.8021 estimate D2E/DX2 ! ! A26 A(7,8,9) 125.4824 estimate D2E/DX2 ! ! A27 A(7,8,22) 118.0957 estimate D2E/DX2 ! ! A28 A(9,8,22) 116.4217 estimate D2E/DX2 ! ! A29 A(8,9,10) 120.0082 estimate D2E/DX2 ! ! A30 A(8,9,14) 123.9828 estimate D2E/DX2 ! ! A31 A(10,9,14) 116.0075 estimate D2E/DX2 ! ! A32 A(9,10,11) 122.2964 estimate D2E/DX2 ! ! A33 A(9,10,21) 118.4456 estimate D2E/DX2 ! ! A34 A(11,10,21) 119.2569 estimate D2E/DX2 ! ! A35 A(10,11,12) 120.0492 estimate D2E/DX2 ! ! A36 A(10,11,20) 120.816 estimate D2E/DX2 ! ! A37 A(12,11,20) 119.1309 estimate D2E/DX2 ! ! A38 A(11,12,13) 119.3223 estimate D2E/DX2 ! ! A39 A(11,12,17) 120.4773 estimate D2E/DX2 ! ! A40 A(13,12,17) 120.2003 estimate D2E/DX2 ! ! A41 A(12,13,14) 120.4265 estimate D2E/DX2 ! ! A42 A(12,13,16) 119.0223 estimate D2E/DX2 ! ! A43 A(14,13,16) 120.5384 estimate D2E/DX2 ! ! A44 A(9,14,13) 121.8803 estimate D2E/DX2 ! ! A45 A(9,14,15) 119.3451 estimate D2E/DX2 ! ! A46 A(13,14,15) 118.7696 estimate D2E/DX2 ! ! A47 A(12,17,18) 119.1262 estimate D2E/DX2 ! ! A48 A(12,17,19) 119.6317 estimate D2E/DX2 ! ! A49 A(18,17,19) 121.1243 estimate D2E/DX2 ! ! A50 A(6,24,25) 121.5295 estimate D2E/DX2 ! ! A51 A(6,24,27) 119.4102 estimate D2E/DX2 ! ! A52 A(25,24,27) 119.0596 estimate D2E/DX2 ! ! A53 A(3,25,24) 120.227 estimate D2E/DX2 ! ! A54 A(3,25,26) 118.8208 estimate D2E/DX2 ! ! A55 A(24,25,26) 120.952 estimate D2E/DX2 ! ! A56 A(7,33,34) 100.548 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 179.9292 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.1583 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 61.0098 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.2981 estimate D2E/DX2 ! ! D5 D(1,2,3,25) 179.5963 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8338 estimate D2E/DX2 ! ! D7 D(2,3,4,29) 0.2812 estimate D2E/DX2 ! ! D8 D(25,3,4,5) 0.2742 estimate D2E/DX2 ! ! D9 D(25,3,4,29) -179.6107 estimate D2E/DX2 ! ! D10 D(2,3,25,24) -179.7187 estimate D2E/DX2 ! ! D11 D(2,3,25,26) 0.1519 estimate D2E/DX2 ! ! D12 D(4,3,25,24) 0.1813 estimate D2E/DX2 ! ! D13 D(4,3,25,26) -179.9481 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.4214 estimate D2E/DX2 ! ! D15 D(3,4,5,28) -179.656 estimate D2E/DX2 ! ! D16 D(29,4,5,6) 179.4655 estimate D2E/DX2 ! ! D17 D(29,4,5,28) 0.2308 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 179.6932 estimate D2E/DX2 ! ! D19 D(4,5,6,24) 0.104 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -1.083 estimate D2E/DX2 ! ! D21 D(28,5,6,24) 179.3278 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -36.1841 estimate D2E/DX2 ! ! D23 D(5,6,7,23) 178.5152 estimate D2E/DX2 ! ! D24 D(5,6,7,33) 82.8028 estimate D2E/DX2 ! ! D25 D(24,6,7,8) 143.3957 estimate D2E/DX2 ! ! D26 D(24,6,7,23) -1.905 estimate D2E/DX2 ! ! D27 D(24,6,7,33) -97.6175 estimate D2E/DX2 ! ! D28 D(5,6,24,25) 0.3629 estimate D2E/DX2 ! ! D29 D(5,6,24,27) -179.9447 estimate D2E/DX2 ! ! D30 D(7,6,24,25) -179.239 estimate D2E/DX2 ! ! D31 D(7,6,24,27) 0.4534 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -162.7479 estimate D2E/DX2 ! ! D33 D(6,7,8,22) 17.1029 estimate D2E/DX2 ! ! D34 D(23,7,8,9) -18.7584 estimate D2E/DX2 ! ! D35 D(23,7,8,22) 161.0924 estimate D2E/DX2 ! ! D36 D(33,7,8,9) 81.6636 estimate D2E/DX2 ! ! D37 D(33,7,8,22) -98.4857 estimate D2E/DX2 ! ! D38 D(6,7,33,34) 47.3844 estimate D2E/DX2 ! ! D39 D(8,7,33,34) 175.1728 estimate D2E/DX2 ! ! D40 D(23,7,33,34) -66.156 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 179.4715 estimate D2E/DX2 ! ! D42 D(7,8,9,14) -0.0736 estimate D2E/DX2 ! ! D43 D(22,8,9,10) -0.3815 estimate D2E/DX2 ! ! D44 D(22,8,9,14) -179.9266 estimate D2E/DX2 ! ! D45 D(8,9,10,11) -178.9254 estimate D2E/DX2 ! ! D46 D(8,9,10,21) 0.6858 estimate D2E/DX2 ! ! D47 D(14,9,10,11) 0.6548 estimate D2E/DX2 ! ! D48 D(14,9,10,21) -179.7339 estimate D2E/DX2 ! ! D49 D(8,9,14,13) 178.0468 estimate D2E/DX2 ! ! D50 D(8,9,14,15) -2.7739 estimate D2E/DX2 ! ! D51 D(10,9,14,13) -1.5148 estimate D2E/DX2 ! ! D52 D(10,9,14,15) 177.6644 estimate D2E/DX2 ! ! D53 D(9,10,11,12) 0.409 estimate D2E/DX2 ! ! D54 D(9,10,11,20) 179.6867 estimate D2E/DX2 ! ! D55 D(21,10,11,12) -179.1992 estimate D2E/DX2 ! ! D56 D(21,10,11,20) 0.0786 estimate D2E/DX2 ! ! D57 D(10,11,12,13) -0.6823 estimate D2E/DX2 ! ! D58 D(10,11,12,17) 179.4184 estimate D2E/DX2 ! ! D59 D(20,11,12,13) -179.9722 estimate D2E/DX2 ! ! D60 D(20,11,12,17) 0.1285 estimate D2E/DX2 ! ! D61 D(11,12,13,14) -0.1632 estimate D2E/DX2 ! ! D62 D(11,12,13,16) -178.8679 estimate D2E/DX2 ! ! D63 D(17,12,13,14) 179.7364 estimate D2E/DX2 ! ! D64 D(17,12,13,16) 1.0317 estimate D2E/DX2 ! ! D65 D(11,12,17,18) 10.7788 estimate D2E/DX2 ! ! D66 D(11,12,17,19) -165.3194 estimate D2E/DX2 ! ! D67 D(13,12,17,18) -169.1196 estimate D2E/DX2 ! ! D68 D(13,12,17,19) 14.7822 estimate D2E/DX2 ! ! D69 D(12,13,14,9) 1.2962 estimate D2E/DX2 ! ! D70 D(12,13,14,15) -177.8876 estimate D2E/DX2 ! ! D71 D(16,13,14,9) 179.9811 estimate D2E/DX2 ! ! D72 D(16,13,14,15) 0.7972 estimate D2E/DX2 ! ! D73 D(6,24,25,3) -0.5091 estimate D2E/DX2 ! ! D74 D(6,24,25,26) 179.6231 estimate D2E/DX2 ! ! D75 D(27,24,25,3) 179.7974 estimate D2E/DX2 ! ! D76 D(27,24,25,26) -0.0704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 177 maximum allowed number of steps= 204. 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 8 0 0.000000 0.000000 1.427290 3 6 0 1.200502 0.000000 2.074728 4 6 0 2.440783 -0.006016 1.429929 5 6 0 3.610746 -0.008964 2.180978 6 6 0 3.589789 0.002652 3.578360 7 6 0 4.818712 -0.006854 4.395996 8 6 0 5.948523 -0.738749 3.987962 9 6 0 7.024921 -1.103860 4.812939 10 6 0 8.114952 -1.862914 4.274950 11 6 0 9.175398 -2.261624 5.040231 12 6 0 9.219081 -1.934750 6.412922 13 6 0 8.167417 -1.183248 6.977927 14 6 0 7.116647 -0.771579 6.204465 15 1 0 6.342085 -0.167427 6.657391 16 1 0 8.214855 -0.919735 8.025866 17 7 0 10.301797 -2.351573 7.212798 18 8 0 11.321411 -2.836605 6.658489 19 8 0 10.204432 -2.301705 8.468535 20 1 0 9.982691 -2.838000 4.610589 21 1 0 8.088222 -2.132224 3.224959 22 1 0 6.004894 -1.056021 2.952465 23 1 0 4.617549 0.030246 5.458592 24 6 0 2.334827 0.015296 4.205644 25 6 0 1.159422 0.008814 3.473794 26 1 0 0.195302 0.012587 3.967975 27 1 0 2.280912 0.025438 5.288825 28 1 0 4.558547 -0.007902 1.656693 29 1 0 2.505358 -0.006565 0.350105 30 1 0 -1.044238 -0.001291 -0.303727 31 1 0 0.491833 0.893102 -0.394607 32 1 0 0.494104 -0.891746 -0.394715 33 8 0 5.281197 1.836336 4.392103 34 1 0 4.425893 2.233886 4.605070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427290 0.000000 3 C 2.397019 1.363957 0.000000 4 C 2.828808 2.440792 1.397891 0.000000 5 C 4.218321 3.688578 2.412601 1.390286 0.000000 6 C 5.068654 4.184936 2.823050 2.436400 1.397588 7 C 6.522638 5.659792 4.298811 3.801592 2.522992 8 C 7.199620 6.518261 5.172033 4.402803 3.043515 9 C 8.586757 7.875953 6.529944 5.802098 4.447765 10 C 9.359386 8.799549 7.491399 6.613503 5.301861 11 C 10.710126 10.117125 8.803870 7.967251 6.649449 12 C 11.395625 10.657919 9.319914 8.631081 7.285014 13 C 10.807324 9.945670 8.601125 8.059807 6.719592 14 C 9.472982 8.606010 7.256090 6.726514 5.390860 15 H 9.196246 8.222167 6.889464 6.524766 5.246294 16 H 11.521470 10.576907 9.244626 8.813692 7.496002 17 N 12.793802 12.046950 10.712760 10.036870 8.693515 18 O 13.437118 12.790079 11.466909 10.687171 9.354038 19 O 13.458988 12.609814 11.280486 10.727833 9.395037 20 H 11.356315 10.855494 9.571399 8.661242 7.382963 21 H 8.964713 8.555544 7.301377 6.295750 5.064181 22 H 6.774288 6.284909 4.996777 4.015409 2.724603 23 H 7.149748 6.129769 4.809123 4.579274 3.428985 24 C 4.810311 3.629174 2.414070 2.777819 2.393289 25 C 3.662183 2.352130 1.399697 2.412362 2.771403 26 H 3.972798 2.548211 2.143588 3.388836 3.854747 27 H 5.759764 4.484937 3.390923 3.862335 3.380585 28 H 4.850262 4.564323 3.383975 2.129871 1.083146 29 H 2.529710 2.727121 2.162641 1.081753 2.138687 30 H 1.087514 2.021598 3.270460 3.892423 5.276618 31 H 1.093273 2.087783 2.719827 2.817046 4.144270 32 H 1.093229 2.087834 2.718889 2.811299 4.138473 33 O 7.110115 6.328766 5.039289 4.498521 3.329356 34 H 6.766494 5.888723 4.668621 4.363410 3.401626 6 7 8 9 10 6 C 0.000000 7 C 1.476100 0.000000 8 C 2.506208 1.406639 0.000000 9 C 3.814274 2.498924 1.404466 0.000000 10 C 4.943954 3.784813 2.457545 1.433096 0.000000 11 C 6.201858 4.947700 3.720100 2.452882 1.367176 12 C 6.593724 5.210376 4.243512 2.839835 2.407319 13 C 5.823925 4.389088 3.749795 2.449239 2.787612 14 C 4.464817 3.022560 2.505689 1.433586 2.431183 15 H 4.133340 2.731366 2.758106 2.178342 3.419614 16 H 6.482464 5.054018 4.633971 3.431143 3.868971 17 N 7.987651 6.595172 5.652589 4.249003 3.694865 18 O 8.793552 7.443887 6.356150 4.986811 4.112263 19 O 8.542680 7.131472 6.374254 4.990742 4.705806 20 H 7.071351 5.893056 4.590101 3.434617 2.133516 21 H 4.991843 4.071636 2.665006 2.170213 1.084308 22 H 2.710215 2.142792 1.084479 2.122289 2.617708 23 H 2.142971 1.082106 2.127345 2.738339 4.149325 24 C 1.403059 2.491267 3.697942 4.859866 6.078020 25 C 2.432623 3.773739 4.874291 6.118450 7.247387 26 H 3.416788 4.643221 5.802108 6.971665 8.144483 27 H 2.153919 2.690468 3.965804 4.899734 6.215291 28 H 2.152071 2.751630 2.810870 4.152832 4.790027 29 H 3.405540 4.660562 5.062162 6.445727 7.093518 30 H 6.045232 7.514095 8.237788 9.618070 10.407723 31 H 5.116121 6.517797 7.186468 8.589973 9.354803 32 H 5.115519 6.514306 6.998711 8.355610 8.990343 33 O 2.624011 1.900331 2.690672 3.444188 4.661368 34 H 2.594534 2.284499 3.396437 4.235411 5.522854 11 12 13 14 15 11 C 0.000000 12 C 1.411749 0.000000 13 C 2.435895 1.410668 0.000000 14 C 2.795376 2.411773 1.368149 0.000000 15 H 3.876665 3.385306 2.113403 1.081706 0.000000 16 H 3.411352 2.154139 1.081603 2.132021 2.438433 17 N 2.448859 1.409190 2.444529 3.695713 4.556126 18 O 2.748587 2.300747 3.575375 4.706433 5.649619 19 O 3.579634 2.308921 2.760849 4.123313 4.770021 20 H 1.080983 2.155775 3.411409 3.876176 4.957355 21 H 2.119884 3.388354 3.871898 3.416543 4.323310 22 H 3.983008 4.803950 4.571329 3.448537 3.824889 23 H 5.118758 5.093727 4.047532 2.728506 2.109555 24 C 7.257708 7.487838 6.568194 5.242162 4.701337 25 C 8.477292 8.796250 7.925399 6.599554 6.084928 26 H 9.325444 9.549789 8.604909 7.315861 6.711804 27 H 7.268176 7.296856 6.242189 4.985776 4.289906 28 H 6.151659 6.932174 6.536124 5.273454 5.311633 29 H 8.460024 9.249309 8.796108 7.491513 7.384322 30 H 11.751935 12.417221 11.801445 10.466612 10.150988 31 H 10.718865 11.423837 10.843435 9.497741 9.223928 32 H 10.333445 11.115620 10.645213 9.349957 9.189980 33 O 5.690180 5.814785 4.912702 3.668072 3.205009 34 H 6.554142 6.604583 5.595200 4.339475 3.694607 16 17 18 19 20 16 H 0.000000 17 N 2.658301 0.000000 18 O 3.898051 1.257827 0.000000 19 O 2.462562 1.260492 2.193177 0.000000 20 H 4.297570 2.666446 2.446644 3.901349 0.000000 21 H 4.953269 4.566277 4.768521 5.657044 2.450939 22 H 5.535513 6.188075 6.720897 7.043783 4.663443 23 H 4.520395 6.407884 7.389205 6.760992 6.142532 24 C 7.074115 8.838419 9.742099 9.245075 8.172827 25 C 8.447644 10.155520 11.022918 10.587641 9.340596 26 H 9.035980 10.874713 11.796062 11.215778 10.214293 27 H 6.602758 8.584081 9.581121 8.849198 8.244797 28 H 7.400432 8.327546 8.874450 9.139953 6.793842 29 H 9.609867 10.648008 11.203911 11.421572 9.059760 30 H 12.488253 13.811390 14.471377 14.449120 12.401234 31 H 11.568743 12.831053 13.451269 13.531321 11.359995 32 H 11.424402 12.497848 13.067545 13.222543 10.902947 33 O 5.422777 7.120486 7.965995 7.614389 6.633340 34 H 6.000284 7.896387 8.801965 8.299968 7.523435 21 22 23 24 25 21 H 0.000000 22 H 2.360662 0.000000 23 H 4.659503 3.063556 0.000000 24 C 6.218935 4.023378 2.604020 0.000000 25 C 7.256324 4.988412 3.987295 1.384638 0.000000 26 H 8.212824 5.993708 4.666746 2.152687 1.083401 27 H 6.529923 4.527270 2.342801 1.084569 2.133625 28 H 4.408039 2.206693 3.802548 3.382695 3.854372 29 H 6.629599 4.485575 5.528050 3.859371 3.401354 30 H 10.019698 7.836166 8.078437 5.634961 4.373316 31 H 8.941979 6.737641 7.212904 5.032840 4.023949 32 H 8.503615 6.449760 7.219007 5.037290 4.027284 33 O 4.999108 3.310894 2.199951 3.468724 4.601321 34 H 5.863470 4.005975 2.370920 3.074774 4.111029 26 27 28 29 30 26 H 0.000000 27 H 2.468721 0.000000 28 H 4.937647 4.287321 0.000000 29 H 4.292517 4.943921 2.433672 0.000000 30 H 4.447931 6.506457 5.935865 3.609315 0.000000 31 H 4.460421 6.021216 4.643038 2.327720 1.779807 32 H 4.465441 6.027980 4.637796 2.320225 1.779799 33 O 5.419619 3.617343 3.377263 5.238255 8.089427 34 H 4.820577 3.153681 3.706230 5.178108 7.682099 31 32 33 34 31 H 0.000000 32 H 1.784850 0.000000 33 O 6.836687 7.298789 0.000000 34 H 6.501638 7.087058 0.966926 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.928596 1.219189 -0.235703 2 8 0 -6.225817 0.064530 -0.693984 3 6 0 -4.896068 -0.039601 -0.408845 4 6 0 -4.167777 0.918419 0.302414 5 6 0 -2.812080 0.721186 0.539228 6 6 0 -2.144231 -0.422093 0.091856 7 6 0 -0.704653 -0.649484 0.325907 8 6 0 0.206882 0.421433 0.296331 9 6 0 1.599863 0.302847 0.161921 10 6 0 2.419886 1.477827 0.134558 11 6 0 3.777432 1.417837 -0.015907 12 6 0 4.418201 0.168136 -0.159772 13 6 0 3.645452 -1.011719 -0.131771 14 6 0 2.289175 -0.947853 0.036354 15 1 0 1.727008 -1.870538 0.088397 16 1 0 4.143419 -1.967443 -0.223891 17 7 0 5.815520 0.096504 -0.327656 18 8 0 6.507923 1.130569 -0.144855 19 8 0 6.340865 -0.976972 -0.728284 20 1 0 4.372516 2.320000 -0.038281 21 1 0 1.939622 2.445189 0.230895 22 1 0 -0.185714 1.428785 0.381212 23 1 0 -0.359009 -1.596961 -0.066229 24 6 0 -2.894967 -1.374208 -0.614152 25 6 0 -4.243719 -1.189952 -0.867412 26 1 0 -4.813120 -1.928531 -1.418811 27 1 0 -2.409256 -2.274126 -0.975432 28 1 0 -2.272308 1.476130 1.097717 29 1 0 -4.644968 1.814814 0.675180 30 1 0 -7.957231 1.100495 -0.568130 31 1 0 -6.905197 1.288259 0.855135 32 1 0 -6.510674 2.132665 -0.667041 33 8 0 -0.722604 -1.355770 2.090020 34 1 0 -1.425466 -2.014914 2.009643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2778999 0.0996146 0.0967484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1372.5674714840 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.59D-07 NBFU= 621 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= 21951075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2661 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 9.33D-15 for 2644 2639. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -935.954574750 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16260 -19.12830 -19.12822 -19.06720 -14.51914 Alpha occ. eigenvalues -- -10.24057 -10.22208 -10.21167 -10.20692 -10.18938 Alpha occ. eigenvalues -- -10.18182 -10.18102 -10.18099 -10.17966 -10.17925 Alpha occ. eigenvalues -- -10.17715 -10.17524 -10.17053 -10.16997 -10.14769 Alpha occ. eigenvalues -- -1.18664 -1.07436 -1.01241 -0.91241 -0.87287 Alpha occ. eigenvalues -- -0.86505 -0.81344 -0.78396 -0.75911 -0.75603 Alpha occ. eigenvalues -- -0.74380 -0.70945 -0.67248 -0.62870 -0.61414 Alpha occ. eigenvalues -- -0.60684 -0.58322 -0.55909 -0.54184 -0.53974 Alpha occ. eigenvalues -- -0.50819 -0.50513 -0.50072 -0.48033 -0.47396 Alpha occ. eigenvalues -- -0.47175 -0.45452 -0.44882 -0.44008 -0.43174 Alpha occ. eigenvalues -- -0.42840 -0.42216 -0.40636 -0.39435 -0.39143 Alpha occ. eigenvalues -- -0.38276 -0.37563 -0.36849 -0.36060 -0.34592 Alpha occ. eigenvalues -- -0.33925 -0.33191 -0.30988 -0.30379 -0.29767 Alpha occ. eigenvalues -- -0.28089 -0.27175 -0.26684 -0.26562 -0.25075 Alpha occ. eigenvalues -- -0.22494 -0.17498 Alpha virt. eigenvalues -- -0.08486 -0.03003 -0.01888 -0.01283 0.00297 Alpha virt. eigenvalues -- 0.01084 0.01297 0.01654 0.02364 0.02712 Alpha virt. eigenvalues -- 0.03613 0.04041 0.04202 0.04574 0.04957 Alpha virt. eigenvalues -- 0.05148 0.05811 0.06264 0.06543 0.07217 Alpha virt. eigenvalues -- 0.07629 0.08431 0.08721 0.08836 0.09167 Alpha virt. eigenvalues -- 0.09633 0.10306 0.11070 0.11472 0.11910 Alpha virt. eigenvalues -- 0.12149 0.12442 0.13048 0.13489 0.13724 Alpha virt. eigenvalues -- 0.13909 0.14158 0.14477 0.14834 0.14976 Alpha virt. eigenvalues -- 0.15341 0.15541 0.16084 0.16276 0.16541 Alpha virt. eigenvalues -- 0.16730 0.17015 0.17691 0.18432 0.18720 Alpha virt. eigenvalues -- 0.19005 0.19514 0.19594 0.19743 0.20162 Alpha virt. eigenvalues -- 0.20338 0.20482 0.20873 0.21051 0.21513 Alpha virt. eigenvalues -- 0.21634 0.21819 0.22205 0.22417 0.22832 Alpha virt. eigenvalues -- 0.23085 0.23206 0.23391 0.23960 0.24316 Alpha virt. eigenvalues -- 0.25004 0.25392 0.25645 0.26032 0.26291 Alpha virt. eigenvalues -- 0.26480 0.27133 0.27506 0.27862 0.28174 Alpha virt. eigenvalues -- 0.28384 0.28611 0.29306 0.29749 0.29851 Alpha virt. eigenvalues -- 0.30297 0.30408 0.30824 0.31251 0.31471 Alpha virt. eigenvalues -- 0.32116 0.32237 0.32728 0.32815 0.33483 Alpha virt. eigenvalues -- 0.33997 0.34346 0.34574 0.35161 0.36205 Alpha virt. eigenvalues -- 0.36525 0.37249 0.37759 0.38444 0.38621 Alpha virt. eigenvalues -- 0.40456 0.40664 0.40968 0.41723 0.42754 Alpha virt. eigenvalues -- 0.43131 0.43641 0.43921 0.44831 0.45732 Alpha virt. eigenvalues -- 0.47598 0.48319 0.49716 0.50141 0.50308 Alpha virt. eigenvalues -- 0.50972 0.51562 0.51661 0.52122 0.52659 Alpha virt. eigenvalues -- 0.53070 0.53406 0.53847 0.54199 0.54689 Alpha virt. eigenvalues -- 0.55374 0.55647 0.56635 0.56746 0.57789 Alpha virt. eigenvalues -- 0.58790 0.59494 0.59779 0.60099 0.61117 Alpha virt. eigenvalues -- 0.61518 0.62158 0.62447 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1.392469 -1.477422 9 C -0.000238 -0.000102 -0.003527 0.162056 0.118690 -0.741258 10 C -0.000108 0.000014 -0.036938 -0.119507 -0.497855 -0.187221 11 C 0.000013 0.000003 -0.005236 -0.026237 -0.186712 -0.045804 12 C -0.000005 -0.000001 -0.000791 0.000326 0.008188 -0.004252 13 C 0.000039 0.000008 -0.002261 0.062542 -0.104238 0.261099 14 C 0.000077 -0.000001 0.017651 0.034295 0.590239 -0.020935 15 H -0.000000 0.000000 -0.000019 0.000448 0.003745 -0.004820 16 H -0.000000 -0.000000 -0.000001 -0.000002 0.000197 -0.000229 17 N 0.000000 0.000000 0.000004 -0.000018 -0.000037 0.000363 18 O -0.000000 0.000000 -0.000000 -0.000003 -0.000059 0.000068 19 O 0.000000 0.000000 -0.000000 -0.000000 -0.000025 -0.000213 20 H 0.000000 -0.000000 0.000001 -0.000003 -0.000129 0.000186 21 H -0.000000 0.000000 -0.000051 0.000903 0.003541 -0.007045 22 H -0.000023 -0.000001 -0.002730 -0.004351 0.033701 -0.071460 23 H -0.000052 0.000002 -0.008662 0.007113 -0.039298 -0.104192 24 C 0.073598 0.083507 1.090909 -2.478522 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25 26 27 28 29 30 1 C 0.103437 -0.001162 0.000010 0.000523 -0.003285 0.407261 2 O -0.713380 0.007468 -0.000621 -0.000440 -0.006988 -0.045216 3 C -0.807692 -0.098118 0.026849 0.006226 -0.150783 0.014750 4 C 0.676058 0.030047 0.003227 -0.067781 0.471866 -0.001997 5 C -1.826080 -0.016898 -0.013496 0.411082 -0.002090 0.002382 6 C 1.505643 0.021875 -0.110183 -0.032746 0.043818 -0.001146 7 C -0.738873 0.004140 -0.006365 -0.016417 0.001903 -0.000077 8 C -0.440935 -0.000191 -0.009512 0.000663 -0.000595 -0.000023 9 C 0.051226 -0.000044 -0.002561 -0.001029 -0.000120 -0.000000 10 C 0.121518 -0.000012 -0.000726 0.005940 -0.000263 -0.000000 11 C 0.014312 0.000001 0.000017 0.000920 -0.000007 -0.000000 12 C -0.003883 -0.000000 0.000009 0.000051 -0.000001 -0.000000 13 C 0.026599 0.000010 0.000618 0.000154 -0.000001 0.000000 14 C -0.189059 0.000018 0.001456 -0.004127 0.000160 0.000000 15 H -0.002654 0.000000 -0.000045 0.000008 -0.000000 0.000000 16 H -0.000005 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 N -0.000009 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 O 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.000082 0.000000 0.000000 -0.000025 0.000000 0.000000 22 H 0.003504 -0.000000 0.000091 0.002126 0.000068 0.000000 23 H 0.109390 -0.000077 0.007660 0.000173 0.000016 0.000000 24 C -4.648077 -0.070154 0.482216 0.051043 -0.024097 0.001190 25 C 12.674442 0.473195 -0.035411 -0.017563 0.015799 -0.005722 26 H 0.473195 0.550167 -0.006044 0.000096 -0.000334 -0.000037 27 H -0.035411 -0.006044 0.557859 -0.000461 0.000095 -0.000000 28 H -0.017563 0.000096 -0.000461 0.563027 -0.006194 -0.000002 29 H 0.015799 -0.000334 0.000095 -0.006194 0.550353 0.000308 30 H -0.005722 -0.000037 -0.000000 -0.000002 0.000308 0.530768 31 H 0.019698 0.000076 -0.000001 0.000020 -0.001419 -0.025341 32 H 0.002016 0.000083 -0.000001 0.000072 -0.001677 -0.025452 33 O -0.037922 0.000035 -0.000532 -0.002378 0.000092 0.000000 34 H -0.026679 0.000005 0.000213 0.000288 -0.000011 -0.000000 31 32 33 34 1 C 0.411165 0.414791 -0.000342 0.000015 2 O -0.033221 -0.032987 -0.000069 0.000011 3 C -0.028037 -0.036867 -0.011082 -0.003226 4 C 0.020583 0.002942 0.153257 -0.005279 5 C -0.010656 0.027932 0.160052 -0.012275 6 C 0.002011 -0.000042 0.184739 -0.035817 7 C 0.000435 -0.000710 0.308165 0.020167 8 C 0.000213 -0.000230 -0.268278 0.069281 9 C 0.000010 -0.000018 -0.273051 0.044393 10 C 0.000004 -0.000003 -0.206804 0.008870 11 C 0.000000 -0.000000 -0.018964 0.000014 12 C 0.000000 -0.000000 -0.000118 0.000139 13 C -0.000000 0.000000 -0.052128 -0.001749 14 C -0.000002 -0.000000 0.303863 -0.009594 15 H 0.000000 -0.000000 0.002487 0.000177 16 H -0.000000 -0.000000 0.000070 -0.000001 17 N -0.000000 0.000000 0.000042 0.000000 18 O 0.000000 -0.000000 -0.000001 0.000000 19 O 0.000000 -0.000000 0.000006 -0.000000 20 H 0.000000 0.000000 -0.000001 0.000000 21 H 0.000000 -0.000000 0.000063 0.000000 22 H 0.000000 -0.000000 0.000269 -0.000215 23 H 0.000000 0.000000 -0.083412 -0.000327 24 C -0.006037 -0.000900 -0.263323 -0.024724 25 C 0.019698 0.002016 -0.037922 -0.026679 26 H 0.000076 0.000083 0.000035 0.000005 27 H -0.000001 -0.000001 -0.000532 0.000213 28 H 0.000020 0.000072 -0.002378 0.000288 29 H -0.001419 -0.001677 0.000092 -0.000011 30 H -0.025341 -0.025452 0.000000 -0.000000 31 H 0.547145 -0.045052 0.000005 -0.000000 32 H -0.045052 0.547986 -0.000002 0.000000 33 O 0.000005 -0.000002 8.503180 0.240173 34 H -0.000000 0.000000 0.240173 0.501105 Mulliken charges: 1 1 C -0.163535 2 O -0.484797 3 C 0.326442 4 C -0.068496 5 C -1.098347 6 C 0.652323 7 C -0.025195 8 C -0.033697 9 C 0.936575 10 C -0.267515 11 C -0.259033 12 C 0.581271 13 C -0.480816 14 C -0.810541 15 H 0.102758 16 H 0.124981 17 N -0.059485 18 O -0.313050 19 O -0.319250 20 H 0.124970 21 H 0.098431 22 H 0.078493 23 H 0.105195 24 C 0.081831 25 C -0.302977 26 H 0.105853 27 H 0.105640 28 H 0.106752 29 H 0.113384 30 H 0.148354 31 H 0.148401 32 H 0.148119 33 O -0.638089 34 H 0.235047 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281339 2 O -0.484797 3 C 0.326442 4 C 0.044888 5 C -0.991595 6 C 0.652323 7 C 0.080001 8 C 0.044796 9 C 0.936575 10 C -0.169084 11 C -0.134062 12 C 0.581271 13 C -0.355835 14 C -0.707783 17 N -0.059485 18 O -0.313050 19 O -0.319250 24 C 0.187471 25 C -0.197123 33 O -0.403042 Electronic spatial extent (au): = 10466.7340 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.8187 Y= 2.8541 Z= -3.1441 Tot= 20.2685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -230.3873 YY= -114.4835 ZZ= -138.7489 XY= -11.6554 XZ= 6.6787 YZ= 7.1877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1807 YY= 46.7230 ZZ= 22.4577 XY= -11.6554 XZ= 6.6787 YZ= 7.1877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -979.2262 YYY= 0.5180 ZZZ= -34.7447 XYY= -45.7929 XXY= 64.5087 XXZ= 80.0186 XZZ= 0.4360 YZZ= 13.6843 YYZ= -6.2844 XYZ= -15.8771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17340.9944 YYYY= -849.3554 ZZZZ= -555.0314 XXXY= -649.5474 XXXZ= 295.7044 YYYX= -9.2690 YYYZ= 16.3569 ZZZX= 5.0464 ZZZY= 32.2755 XXYY= -2255.6778 XXZZ= -2257.9360 YYZZ= -242.5219 XXYZ= -42.6840 YYXZ= 14.7149 ZZXY= 5.1277 N-N= 1.372567471484D+03 E-N=-4.948315977515D+03 KE= 9.321675095642D+02 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 0.000848173 -0.000034244 -0.001197144 2 8 -0.000597978 0.000018731 0.001557689 3 6 0.001808834 0.000075738 0.000354714 4 6 -0.000352873 -0.000030644 -0.000475883 5 6 0.000298897 0.000059360 -0.000114311 6 6 -0.002470576 -0.002637446 -0.001108993 7 6 -0.001035964 0.023388043 0.003893782 8 6 0.009111128 -0.006794187 -0.000010517 9 6 -0.005575329 0.002023768 -0.003631487 10 6 0.002160759 -0.001795498 0.000290486 11 6 0.001083759 0.001666066 -0.001676386 12 6 0.006309480 -0.000292295 0.005516836 13 6 -0.001841890 0.000050920 0.000566983 14 6 0.001153314 0.000474114 0.001863486 15 1 0.000076755 0.000000708 0.000386295 16 1 -0.000091652 -0.000252622 -0.000177297 17 7 -0.008849982 -0.007167880 -0.003097950 18 8 0.000411147 0.001613208 0.001407379 19 8 0.002274530 0.004787911 -0.003350054 20 1 0.000064624 0.000125785 -0.000145315 21 1 -0.000225931 -0.000255833 0.000059774 22 1 0.000601070 0.000985195 -0.000109986 23 1 -0.000837218 -0.003672440 0.000526442 24 6 0.000690428 0.000156692 -0.000404613 25 6 -0.002142108 0.000206440 -0.002185224 26 1 0.000097719 -0.000005575 0.000241266 27 1 0.000019089 -0.000066983 -0.000013898 28 1 -0.000167571 0.000193033 -0.000031948 29 1 0.000219491 -0.000063926 0.000749296 30 1 -0.000021650 -0.000001095 0.000805292 31 1 -0.000239542 -0.000115591 0.000215216 32 1 -0.000277043 0.000084763 0.000168445 33 8 -0.002608590 -0.013523350 -0.000697462 34 1 0.000106702 0.000799135 -0.000174911 ------------------------------------------------------------------- Cartesian Forces: Max 0.023388043 RMS 0.003514442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012944875 RMS 0.001662620 Search for a saddle point. Step number 1 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01082 0.01331 0.01570 0.01599 Eigenvalues --- 0.01675 0.01694 0.01800 0.01873 0.02001 Eigenvalues --- 0.02004 0.02012 0.02030 0.02034 0.02088 Eigenvalues --- 0.02113 0.02146 0.02150 0.02153 0.02168 Eigenvalues --- 0.02169 0.02178 0.02179 0.02189 0.02218 Eigenvalues --- 0.02286 0.02295 0.04423 0.06912 0.10059 Eigenvalues --- 0.10603 0.10715 0.11017 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18443 0.19748 0.21999 0.22000 Eigenvalues --- 0.22000 0.22928 0.22959 0.23999 0.24000 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34437 0.34442 0.35020 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35783 0.35789 0.35801 Eigenvalues --- 0.35876 0.38469 0.39443 0.41381 0.41907 Eigenvalues --- 0.42301 0.42730 0.43050 0.44131 0.44538 Eigenvalues --- 0.44888 0.45540 0.45842 0.46551 0.47885 Eigenvalues --- 0.48594 0.51431 0.52156 0.54010 0.79477 Eigenvalues --- 0.80411 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D18 D30 1 -0.57735 -0.57735 -0.57735 -0.00000 0.00000 D23 D22 D31 D24 D5 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.317292265D-03 Lambda=-5.45299497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402219 RMS(Int)= 0.00968489 Iteration 2 RMS(Cart)= 0.01186915 RMS(Int)= 0.00222606 Iteration 3 RMS(Cart)= 0.00035776 RMS(Int)= 0.00220002 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00220001 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00220001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69719 -0.00000 0.00000 -0.00001 -0.00001 2.69718 R2 2.05510 -0.00020 0.00000 -0.00057 -0.00057 2.05453 R3 2.06599 -0.00028 0.00000 -0.00081 -0.00081 2.06518 R4 2.06590 -0.00026 0.00000 -0.00073 -0.00073 2.06517 R5 2.57751 -0.00048 0.00000 -0.00091 -0.00091 2.57660 R6 2.64163 -0.00000 0.00000 -0.00002 -0.00002 2.64161 R7 2.64504 -0.00210 0.00000 -0.00465 -0.00465 2.64039 R8 2.62726 0.00019 0.00000 0.00048 0.00048 2.62774 R9 2.04422 -0.00074 0.00000 -0.00203 -0.00203 2.04219 R10 2.64106 0.00010 0.00000 0.00032 0.00032 2.64138 R11 2.04685 -0.00013 0.00000 -0.00036 -0.00036 2.04648 R12 2.78942 0.00269 0.00000 0.00755 0.00755 2.79698 R13 2.65140 -0.00036 0.00000 -0.00076 -0.00076 2.65064 R14 2.65816 0.00849 0.00000 0.01882 0.01882 2.67699 R15 2.04488 0.00055 0.00000 0.00150 0.00150 2.04639 R16 3.59110 -0.01294 0.00000 -0.11196 -0.11196 3.47914 R17 2.65406 -0.00376 0.00000 -0.00828 -0.00828 2.64578 R18 2.04937 -0.00015 0.00000 -0.00042 -0.00042 2.04895 R19 2.70816 0.00239 0.00000 0.00589 0.00589 2.71405 R20 2.70908 0.00208 0.00000 0.00515 0.00515 2.71424 R21 2.58359 -0.00057 0.00000 -0.00109 -0.00110 2.58249 R22 2.04904 0.00001 0.00000 0.00003 0.00003 2.04908 R23 2.66782 0.00077 0.00000 0.00165 0.00165 2.66947 R24 2.04276 0.00004 0.00000 0.00011 0.00011 2.04287 R25 2.66578 0.00114 0.00000 0.00249 0.00249 2.66827 R26 2.66298 -0.00737 0.00000 -0.01650 -0.01650 2.64648 R27 2.58543 -0.00062 0.00000 -0.00119 -0.00119 2.58424 R28 2.04393 -0.00024 0.00000 -0.00066 -0.00066 2.04328 R29 2.04413 0.00011 0.00000 0.00029 0.00029 2.04442 R30 2.37695 -0.00091 0.00000 -0.00112 -0.00112 2.37583 R31 2.38199 -0.00332 0.00000 -0.00415 -0.00415 2.37783 R32 2.61659 0.00024 0.00000 0.00041 0.00041 2.61700 R33 2.04954 -0.00001 0.00000 -0.00004 -0.00004 2.04950 R34 2.04733 0.00002 0.00000 0.00007 0.00007 2.04740 R35 1.82723 0.00019 0.00000 0.00035 0.00035 1.82758 A1 1.85385 -0.00129 0.00000 -0.00853 -0.00854 1.84531 A2 1.94007 0.00010 0.00000 0.00100 0.00099 1.94106 A3 1.94019 0.00016 0.00000 0.00134 0.00133 1.94153 A4 1.90936 0.00034 0.00000 0.00132 0.00132 1.91068 A5 1.90941 0.00030 0.00000 0.00107 0.00106 1.91047 A6 1.90997 0.00037 0.00000 0.00351 0.00351 1.91347 A7 2.06539 0.00083 0.00000 0.00324 0.00324 2.06864 A8 2.16756 0.00199 0.00000 0.00788 0.00788 2.17545 A9 2.03603 -0.00275 0.00000 -0.01068 -0.01067 2.02535 A10 2.07959 0.00076 0.00000 0.00279 0.00279 2.08238 A11 2.09148 -0.00018 0.00000 -0.00062 -0.00062 2.09086 A12 2.10995 0.00036 0.00000 0.00193 0.00193 2.11188 A13 2.08175 -0.00018 0.00000 -0.00131 -0.00131 2.08044 A14 2.12645 -0.00039 0.00000 -0.00125 -0.00125 2.12519 A15 2.06563 0.00008 0.00000 -0.00006 -0.00006 2.06557 A16 2.09103 0.00031 0.00000 0.00130 0.00130 2.09233 A17 2.14278 0.00087 0.00000 0.00325 0.00325 2.14602 A18 2.04936 -0.00017 0.00000 -0.00035 -0.00036 2.04900 A19 2.09103 -0.00070 0.00000 -0.00286 -0.00287 2.08816 A20 2.10758 -0.00025 0.00000 -0.00449 -0.00468 2.10290 A21 1.97027 -0.00035 0.00000 -0.00768 -0.00805 1.96223 A22 1.76729 0.00149 0.00000 0.01247 0.01251 1.77981 A23 2.03980 -0.00055 0.00000 -0.01078 -0.01102 2.02878 A24 1.88452 -0.00126 0.00000 -0.00132 -0.00126 1.88325 A25 1.58480 0.00186 0.00000 0.02866 0.02873 1.61352 A26 2.19008 0.00011 0.00000 0.00050 0.00049 2.19057 A27 2.06116 0.00003 0.00000 0.00027 0.00026 2.06142 A28 2.03194 -0.00014 0.00000 -0.00075 -0.00076 2.03118 A29 2.09454 -0.00007 0.00000 -0.00037 -0.00037 2.09417 A30 2.16391 0.00081 0.00000 0.00305 0.00305 2.16695 A31 2.02471 -0.00074 0.00000 -0.00266 -0.00267 2.02205 A32 2.13447 0.00045 0.00000 0.00208 0.00207 2.13655 A33 2.06726 -0.00030 0.00000 -0.00148 -0.00148 2.06579 A34 2.08143 -0.00015 0.00000 -0.00060 -0.00060 2.08083 A35 2.09525 -0.00021 0.00000 -0.00116 -0.00117 2.09408 A36 2.10864 -0.00000 0.00000 -0.00008 -0.00008 2.10855 A37 2.07923 0.00021 0.00000 0.00119 0.00119 2.08042 A38 2.08257 0.00026 0.00000 0.00069 0.00067 2.08324 A39 2.10273 -0.00020 0.00000 -0.00061 -0.00061 2.10211 A40 2.09789 -0.00007 0.00000 -0.00009 -0.00010 2.09779 A41 2.10184 0.00023 0.00000 0.00081 0.00080 2.10264 A42 2.07733 -0.00014 0.00000 -0.00053 -0.00053 2.07680 A43 2.10379 -0.00008 0.00000 -0.00017 -0.00018 2.10361 A44 2.12721 0.00002 0.00000 0.00017 0.00017 2.12738 A45 2.08297 0.00038 0.00000 0.00224 0.00224 2.08521 A46 2.07292 -0.00039 0.00000 -0.00239 -0.00239 2.07053 A47 2.07914 0.00204 0.00000 0.01414 -0.00193 2.07722 A48 2.08797 -0.00070 0.00000 0.00343 -0.01263 2.07533 A49 2.11402 -0.00090 0.00000 0.00265 -0.01400 2.10001 A50 2.12109 0.00043 0.00000 0.00184 0.00184 2.12293 A51 2.08410 -0.00024 0.00000 -0.00104 -0.00104 2.08306 A52 2.07798 -0.00020 0.00000 -0.00079 -0.00079 2.07719 A53 2.09836 -0.00045 0.00000 -0.00238 -0.00238 2.09598 A54 2.07382 0.00050 0.00000 0.00281 0.00281 2.07663 A55 2.11101 -0.00004 0.00000 -0.00043 -0.00043 2.11058 A56 1.75489 0.00143 0.00000 0.00864 0.00864 1.76353 D1 3.14036 0.00003 0.00000 0.00165 0.00165 -3.14117 D2 -1.06741 -0.00029 0.00000 -0.00135 -0.00135 -1.06877 D3 1.06482 0.00036 0.00000 0.00478 0.00478 1.06960 D4 -0.00520 0.00008 0.00000 0.00310 0.00310 -0.00210 D5 3.13455 0.00010 0.00000 0.00359 0.00358 3.13813 D6 -3.13869 -0.00000 0.00000 0.00005 0.00005 -3.13864 D7 0.00491 0.00003 0.00000 0.00140 0.00141 0.00632 D8 0.00479 -0.00002 0.00000 -0.00043 -0.00043 0.00435 D9 -3.13480 0.00002 0.00000 0.00092 0.00092 -3.13388 D10 -3.13668 -0.00009 0.00000 -0.00334 -0.00334 -3.14002 D11 0.00265 -0.00002 0.00000 -0.00071 -0.00071 0.00194 D12 0.00316 -0.00008 0.00000 -0.00288 -0.00288 0.00029 D13 -3.14069 -0.00000 0.00000 -0.00025 -0.00024 -3.14093 D14 -0.00735 0.00011 0.00000 0.00420 0.00420 -0.00315 D15 -3.13559 0.00013 0.00000 0.00505 0.00505 -3.13054 D16 3.13226 0.00007 0.00000 0.00287 0.00288 3.13514 D17 0.00403 0.00010 0.00000 0.00372 0.00372 0.00775 D18 3.13624 0.00005 0.00000 0.00244 0.00245 3.13869 D19 0.00182 -0.00011 0.00000 -0.00446 -0.00446 -0.00265 D20 -0.01890 0.00002 0.00000 0.00158 0.00159 -0.01732 D21 3.12986 -0.00013 0.00000 -0.00533 -0.00533 3.12453 D22 -0.63153 -0.00052 0.00000 -0.01641 -0.01638 -0.64791 D23 3.11568 0.00154 0.00000 0.02480 0.02475 3.14043 D24 1.44518 -0.00111 0.00000 -0.01076 -0.01074 1.43444 D25 2.50273 -0.00037 0.00000 -0.00934 -0.00930 2.49342 D26 -0.03325 0.00169 0.00000 0.03188 0.03183 -0.00142 D27 -1.70375 -0.00096 0.00000 -0.00368 -0.00367 -1.70741 D28 0.00633 0.00001 0.00000 0.00107 0.00107 0.00741 D29 -3.14063 0.00004 0.00000 0.00180 0.00179 -3.13883 D30 -3.12831 -0.00014 0.00000 -0.00564 -0.00563 -3.13394 D31 0.00791 -0.00012 0.00000 -0.00492 -0.00491 0.00300 D32 -2.84049 0.00093 0.00000 0.01713 0.01707 -2.82341 D33 0.29850 0.00117 0.00000 0.02667 0.02662 0.32512 D34 -0.32740 -0.00114 0.00000 -0.02453 -0.02446 -0.35186 D35 2.81159 -0.00089 0.00000 -0.01498 -0.01491 2.79668 D36 1.42530 0.00013 0.00000 0.00450 0.00449 1.42978 D37 -1.71890 0.00038 0.00000 0.01405 0.01404 -1.70486 D38 0.82701 -0.00002 0.00000 0.23635 0.23648 1.06349 D39 3.05734 -0.00010 0.00000 0.23751 0.23748 -2.98836 D40 -1.15464 -0.00023 0.00000 0.23655 0.23645 -0.91819 D41 3.13237 -0.00047 0.00000 -0.01779 -0.01779 3.11458 D42 -0.00128 -0.00048 0.00000 -0.01905 -0.01905 -0.02033 D43 -0.00666 -0.00071 0.00000 -0.02719 -0.02719 -0.03385 D44 -3.14031 -0.00072 0.00000 -0.02846 -0.02846 3.11442 D45 -3.12284 -0.00011 0.00000 -0.00428 -0.00428 -3.12712 D46 0.01197 -0.00013 0.00000 -0.00514 -0.00514 0.00683 D47 0.01143 -0.00008 0.00000 -0.00309 -0.00309 0.00834 D48 -3.13695 -0.00011 0.00000 -0.00395 -0.00395 -3.14090 D49 3.10750 -0.00000 0.00000 0.00047 0.00047 3.10797 D50 -0.04841 0.00005 0.00000 0.00243 0.00243 -0.04598 D51 -0.02644 -0.00002 0.00000 -0.00075 -0.00075 -0.02719 D52 3.10083 0.00003 0.00000 0.00121 0.00121 3.10204 D53 0.00714 0.00022 0.00000 0.00829 0.00829 0.01542 D54 3.13613 0.00009 0.00000 0.00353 0.00353 3.13966 D55 -3.12762 0.00025 0.00000 0.00915 0.00915 -3.11846 D56 0.00137 0.00012 0.00000 0.00440 0.00440 0.00577 D57 -0.01191 -0.00026 0.00000 -0.00959 -0.00959 -0.02150 D58 3.13144 -0.00006 0.00000 -0.00168 -0.00167 3.12977 D59 -3.14111 -0.00013 0.00000 -0.00491 -0.00490 3.13717 D60 0.00224 0.00006 0.00000 0.00301 0.00301 0.00526 D61 -0.00285 0.00015 0.00000 0.00586 0.00587 0.00302 D62 -3.12183 0.00001 0.00000 0.00072 0.00073 -3.12111 D63 3.13699 -0.00005 0.00000 -0.00203 -0.00203 3.13496 D64 0.01801 -0.00018 0.00000 -0.00717 -0.00717 0.01084 D65 0.18813 0.00153 0.00000 0.07093 0.06901 0.25714 D66 -2.88537 -0.00563 0.00000 -0.26333 -0.26141 3.13640 D67 -2.95169 0.00173 0.00000 0.07891 0.07700 -2.87470 D68 0.25800 -0.00544 0.00000 -0.25534 -0.25343 0.00457 D69 0.02262 -0.00001 0.00000 -0.00071 -0.00071 0.02191 D70 -3.10473 -0.00007 0.00000 -0.00270 -0.00270 -3.10742 D71 3.14126 0.00013 0.00000 0.00450 0.00450 -3.13742 D72 0.01391 0.00007 0.00000 0.00251 0.00252 0.01643 D73 -0.00888 0.00007 0.00000 0.00256 0.00256 -0.00632 D74 3.13502 -0.00000 0.00000 -0.00013 -0.00013 3.13488 D75 3.13806 0.00005 0.00000 0.00184 0.00184 3.13990 D76 -0.00123 -0.00002 0.00000 -0.00085 -0.00085 -0.00207 Item Value Threshold Converged? Maximum Force 0.012945 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.416367 0.001800 NO RMS Displacement 0.053072 0.001200 NO Predicted change in Energy=-2.900633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016599 -0.001807 -0.005349 2 8 0 0.000201 -0.002082 1.421839 3 6 0 1.205741 0.003317 2.058795 4 6 0 2.445600 0.006774 1.413192 5 6 0 3.615804 0.008668 2.164342 6 6 0 3.593074 0.010955 3.561912 7 6 0 4.821717 0.009403 4.387213 8 6 0 5.959340 -0.730651 3.981146 9 6 0 7.022726 -1.107594 4.810220 10 6 0 8.104821 -1.888629 4.279410 11 6 0 9.158649 -2.297598 5.047379 12 6 0 9.200859 -1.969051 6.420615 13 6 0 8.160310 -1.195490 6.979692 14 6 0 7.118399 -0.769789 6.202961 15 1 0 6.353764 -0.151883 6.654569 16 1 0 8.208328 -0.931288 8.027072 17 7 0 10.269127 -2.395216 7.219660 18 8 0 11.313078 -2.822827 6.664726 19 8 0 10.280340 -2.081373 8.438135 20 1 0 9.958776 -2.886485 4.621166 21 1 0 8.074214 -2.166098 3.231633 22 1 0 6.028463 -1.032078 2.941927 23 1 0 4.606520 0.012767 5.448511 24 6 0 2.337434 0.014572 4.187056 25 6 0 1.161702 0.007115 3.455329 26 1 0 0.197879 0.003780 3.950168 27 1 0 2.282888 0.019028 5.270222 28 1 0 4.563329 0.021876 1.640119 29 1 0 2.511479 0.011124 0.334529 30 1 0 -1.066491 -0.006139 -0.287732 31 1 0 0.464836 0.893594 -0.406333 32 1 0 0.472226 -0.892785 -0.407233 33 8 0 5.279509 1.792650 4.394143 34 1 0 4.500518 2.182250 4.814488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427287 0.000000 3 C 2.398923 1.363477 0.000000 4 C 2.841611 2.445431 1.397879 0.000000 5 C 4.231078 3.691073 2.412379 1.390542 0.000000 6 C 5.074963 4.181964 2.821131 2.435921 1.397757 7 C 6.534831 5.660441 4.300796 3.806670 2.528909 8 C 7.220471 6.526271 5.179850 4.414131 3.056064 9 C 8.600265 7.875224 6.530067 5.807899 4.455763 10 C 9.374258 8.798275 7.490521 6.620766 5.312676 11 C 10.723147 10.113907 8.801965 7.973861 6.659872 12 C 11.407217 10.654053 9.318671 8.637806 7.295209 13 C 10.820236 9.944915 8.603394 8.067791 6.729793 14 C 9.488999 8.609137 7.261634 6.736466 5.402278 15 H 9.217296 8.232355 6.902707 6.539950 5.261591 16 H 11.534000 10.576667 9.248246 8.822268 7.506424 17 N 12.795520 12.032983 10.701984 10.034551 8.694919 18 O 13.446547 12.783804 11.461237 10.687254 9.355150 19 O 13.477535 12.618761 11.286729 10.728156 9.388545 20 H 11.368118 10.850285 9.567253 8.666594 7.392644 21 H 8.979056 8.552661 7.297796 6.301539 5.074065 22 H 6.803724 6.301707 5.011049 4.031519 2.740203 23 H 7.149687 6.118210 4.801621 4.577490 3.430350 24 C 4.808118 3.620686 2.410467 2.775983 2.392830 25 C 3.655785 2.341848 1.397233 2.412202 2.772953 26 H 3.961332 2.536052 2.143147 3.389471 3.856347 27 H 5.754974 4.474502 3.387294 3.860481 3.379832 28 H 4.866607 4.568409 3.383642 2.129906 1.082953 29 H 2.550855 2.736592 2.162893 1.080681 2.137231 30 H 1.087213 2.015063 3.266391 3.902318 5.285524 31 H 1.092845 2.088141 2.723672 2.832057 4.161738 32 H 1.092842 2.088460 2.724397 2.831494 4.160252 33 O 7.115080 6.318762 5.025052 4.484023 3.304923 34 H 6.957390 6.044355 4.816342 4.530364 3.539838 6 7 8 9 10 6 C 0.000000 7 C 1.480096 0.000000 8 C 2.514945 1.416601 0.000000 9 C 3.817321 2.504209 1.400085 0.000000 10 C 4.947635 3.793801 2.456210 1.436212 0.000000 11 C 6.205776 4.956517 3.718569 2.456526 1.366596 12 C 6.598474 5.217844 4.241708 2.842489 2.406767 13 C 5.830640 4.395329 3.748549 2.451210 2.788376 14 C 4.473546 3.029659 2.506274 1.436312 2.434108 15 H 4.148789 2.741184 2.763644 2.182319 3.424013 16 H 6.490458 5.059903 4.633327 3.432911 3.869392 17 N 7.983638 6.593879 5.642076 4.242935 3.685909 18 O 8.789552 7.439514 6.343604 4.978788 4.105529 19 O 8.536680 7.111813 6.352971 4.972128 4.697342 20 H 7.073849 5.901719 4.588326 3.438108 2.132993 21 H 4.992921 4.080062 2.663639 2.172095 1.084326 22 H 2.720922 2.151690 1.084257 2.117730 2.614154 23 H 2.141572 1.082902 2.129777 2.738736 4.149725 24 C 1.402658 2.492338 3.703506 4.857937 6.073999 25 C 2.433710 3.776787 4.882429 6.117999 7.244299 26 H 3.417330 4.644450 5.808165 6.968026 8.136913 27 H 2.152899 2.688019 3.967371 4.893561 6.206108 28 H 2.152859 2.759247 2.827641 4.168198 4.812282 29 H 3.403799 4.664916 5.073045 6.452494 7.103283 30 H 6.044137 7.518399 8.252910 9.624850 10.417078 31 H 5.129512 6.537758 7.216489 8.615283 9.384366 32 H 5.129381 6.535956 7.027985 8.377172 9.011816 33 O 2.590580 1.841084 2.645710 3.409302 4.641914 34 H 2.665881 2.237632 3.362679 4.145434 5.463458 11 12 13 14 15 11 C 0.000000 12 C 1.412623 0.000000 13 C 2.438269 1.411986 0.000000 14 C 2.798605 2.412933 1.367520 0.000000 15 H 3.880017 3.385673 2.111499 1.081861 0.000000 16 H 3.412988 2.154710 1.081256 2.131059 2.435292 17 N 2.441618 1.400460 2.438040 3.688195 4.547740 18 O 2.744675 2.291286 3.561934 4.692923 5.632835 19 O 3.578012 2.290912 2.721465 4.088291 4.724620 20 H 1.081041 2.157346 3.414175 3.879461 4.960734 21 H 2.119015 3.387885 3.872652 3.419364 4.328221 22 H 3.979011 4.800342 4.568918 3.448347 3.829396 23 H 5.120603 5.097111 4.053865 2.736992 2.129448 24 C 7.253637 7.485329 6.570308 5.247544 4.716697 25 C 8.473340 8.793532 7.927667 6.605702 6.100650 26 H 9.316416 9.541951 8.603288 7.318953 6.725544 27 H 7.258960 7.289320 6.240306 4.987424 4.303215 28 H 6.173033 6.951519 6.552197 5.289106 5.327341 29 H 8.469121 9.257934 8.804737 7.501468 7.398150 30 H 11.758727 12.420685 11.805246 10.473999 10.162527 31 H 10.747514 11.450767 10.869128 9.524679 9.253585 32 H 10.352788 11.134042 10.666063 9.374508 9.220112 33 O 5.674907 5.799480 4.890097 3.635853 3.169346 34 H 6.466952 6.473496 5.430590 4.182785 3.502656 16 17 18 19 20 16 H 0.000000 17 N 2.653657 0.000000 18 O 3.882445 1.257233 0.000000 19 O 2.405182 1.258294 2.182036 0.000000 20 H 4.299659 2.662675 2.452412 3.914187 0.000000 21 H 4.953684 4.557906 4.765255 5.655248 2.449762 22 H 5.533595 6.175790 6.707694 7.027644 4.658973 23 H 4.529154 6.403161 7.382255 6.746518 6.143029 24 C 7.078684 8.826977 9.734056 9.249562 8.166360 25 C 8.452005 10.143302 11.016316 10.599042 9.333842 26 H 9.036747 10.857016 11.785846 11.231461 10.201911 27 H 6.604102 8.567899 9.568965 8.854749 8.233015 28 H 7.415370 8.338450 8.882461 9.128028 6.815867 29 H 9.618599 10.647845 11.205838 11.419377 9.068275 30 H 12.490561 13.804523 14.474947 14.463675 12.407666 31 H 11.593713 12.848976 13.472045 13.543233 11.388575 32 H 11.444923 12.506241 13.086700 13.260934 10.920360 33 O 5.403332 7.100567 7.928563 7.508011 6.621282 34 H 5.810566 7.746929 8.653620 8.044603 7.451311 21 22 23 24 25 21 H 0.000000 22 H 2.356910 0.000000 23 H 4.656920 3.065385 0.000000 24 C 6.211183 4.033549 2.596155 0.000000 25 C 7.249532 5.002886 3.979897 1.384856 0.000000 26 H 8.201300 6.007101 4.656311 2.152656 1.083435 27 H 6.516907 4.533774 2.330470 1.084548 2.133317 28 H 4.432433 2.225341 3.808648 3.382536 3.855681 29 H 6.639090 4.500663 5.526483 3.856458 3.400192 30 H 10.030146 7.862672 8.067706 5.622353 4.356090 31 H 8.972132 6.772961 7.225552 5.037710 4.022922 32 H 8.523666 6.489071 7.225106 5.040812 4.025491 33 O 4.983321 3.263273 2.175452 3.443872 4.585395 34 H 5.846783 4.021568 2.262715 3.125929 4.210252 26 27 28 29 30 26 H 0.000000 27 H 2.467801 0.000000 28 H 4.939009 4.286965 0.000000 29 H 4.292511 4.940990 2.432029 0.000000 30 H 4.422502 6.489208 5.950820 3.631718 0.000000 31 H 4.454451 6.024405 4.663207 2.348697 1.780041 32 H 4.457134 6.028549 4.665338 2.350705 1.779908 33 O 5.405566 3.590681 3.351597 5.226498 8.088714 34 H 4.899539 3.131310 3.840284 5.360979 7.862142 31 32 33 34 31 H 0.000000 32 H 1.786395 0.000000 33 O 6.858130 7.305802 0.000000 34 H 6.723417 7.276630 0.967113 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.945092 1.205753 -0.209921 2 8 0 -6.226779 0.067022 -0.683699 3 6 0 -4.898179 -0.031677 -0.393614 4 6 0 -4.172997 0.911029 0.340880 5 6 0 -2.817066 0.710296 0.574900 6 6 0 -2.147219 -0.419532 0.096866 7 6 0 -0.704732 -0.657947 0.327244 8 6 0 0.213683 0.420469 0.310151 9 6 0 1.600200 0.305444 0.153379 10 6 0 2.419180 1.484809 0.120613 11 6 0 3.774442 1.431139 -0.046624 12 6 0 4.416262 0.183882 -0.213724 13 6 0 3.647845 -1.000210 -0.179563 14 6 0 2.294671 -0.943581 0.009711 15 1 0 1.739404 -1.870551 0.062900 16 1 0 4.147745 -1.952708 -0.288938 17 7 0 5.802748 0.118652 -0.399972 18 8 0 6.501078 1.131691 -0.141663 19 8 0 6.345291 -1.007968 -0.540252 20 1 0 4.365845 2.335785 -0.069112 21 1 0 1.936627 2.450093 0.226127 22 1 0 -0.175443 1.424900 0.433892 23 1 0 -0.363148 -1.584824 -0.116485 24 6 0 -2.897321 -1.354713 -0.631305 25 6 0 -4.247121 -1.168744 -0.878860 26 1 0 -4.814179 -1.895617 -1.448011 27 1 0 -2.409857 -2.244387 -1.014846 28 1 0 -2.280374 1.450307 1.155531 29 1 0 -4.650602 1.796691 0.735050 30 1 0 -7.967879 1.073107 -0.553932 31 1 0 -6.931470 1.255844 0.881690 32 1 0 -6.538434 2.131265 -0.625084 33 8 0 -0.702250 -1.376616 2.022265 34 1 0 -1.235542 -2.171988 1.887024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966511 0.0996966 0.0966952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1374.1002250579 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.70D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004319 -0.000285 -0.000385 Ang= -0.50 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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1440. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2629 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1440. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2344 2062. Error on total polarization charges = 0.02474 SCF Done: E(RB3LYP) = -935.953788202 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 0.000033140 0.000016947 -0.000403890 2 8 -0.000050276 -0.000008524 0.000174414 3 6 0.000603321 0.000006002 0.000104158 4 6 -0.000753005 0.000192258 -0.000132391 5 6 0.000324416 -0.000128154 0.000743621 6 6 -0.002591838 -0.003039509 -0.001005101 7 6 0.000567945 0.029744570 0.003798568 8 6 0.009541433 -0.006816671 0.000117450 9 6 -0.005989942 0.001705389 -0.003915636 10 6 0.003128868 -0.001448569 0.000123516 11 6 -0.002778678 -0.000968376 -0.001996625 12 6 0.000004674 -0.008969939 0.004317846 13 6 -0.003983762 -0.001049349 -0.000039288 14 6 0.001282216 0.000065297 0.002120271 15 1 0.000098319 0.000291241 -0.000014303 16 1 0.000019362 -0.000196657 -0.000341138 17 7 0.008075435 0.038373549 -0.009772071 18 8 0.000471859 -0.016527693 -0.000684268 19 8 -0.004113944 -0.010786567 0.008033709 20 1 -0.000018339 0.000069802 -0.000042659 21 1 0.000093910 0.000501386 -0.000232360 22 1 -0.000158241 0.000474637 -0.000158585 23 1 -0.001029222 -0.004789597 0.000688233 24 6 0.000713476 -0.000115457 0.000027254 25 6 -0.000329621 0.000088711 -0.000106148 26 1 0.000115728 0.000024360 0.000005823 27 1 0.000007034 -0.000110958 0.000073194 28 1 0.000044226 -0.000076941 -0.000088263 29 1 -0.000082151 -0.000044564 -0.000182707 30 1 -0.000024783 0.000009672 -0.000167109 31 1 0.000029859 -0.000025482 0.000086323 32 1 0.000056883 0.000001544 0.000117995 33 8 -0.003169928 -0.017506876 -0.000874807 34 1 -0.000138374 0.001044515 -0.000375025 ------------------------------------------------------------------- Cartesian Forces: Max 0.038373549 RMS 0.006027967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016769805 RMS 0.002919251 Search for a saddle point. Step number 2 out of a maximum of 177 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 --- -0.02237 0.01082 0.01331 0.01385 0.01675 Eigenvalues --- 0.01694 0.01799 0.01873 0.02000 0.02004 Eigenvalues --- 0.02011 0.02022 0.02034 0.02088 0.02112 Eigenvalues --- 0.02146 0.02150 0.02151 0.02168 0.02168 Eigenvalues --- 0.02178 0.02179 0.02189 0.02218 0.02286 Eigenvalues --- 0.02295 0.04310 0.06740 0.07558 0.10058 Eigenvalues --- 0.10603 0.10712 0.11848 0.15995 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.18439 0.19760 0.21999 0.22000 Eigenvalues --- 0.22001 0.22930 0.22958 0.23999 0.24009 Eigenvalues --- 0.24989 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25095 0.34437 0.34442 0.35021 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35742 0.35784 0.35789 0.35802 Eigenvalues --- 0.35876 0.38468 0.39443 0.41381 0.41907 Eigenvalues --- 0.42302 0.42747 0.43051 0.44121 0.44597 Eigenvalues --- 0.44921 0.45541 0.45842 0.46552 0.47886 Eigenvalues --- 0.48594 0.51434 0.52156 0.54010 0.79534 Eigenvalues --- 0.80498 Eigenvectors required to have negative eigenvalues: D38 D40 D39 D67 D65 1 -0.52583 -0.52441 -0.52315 0.25987 0.25482 R16 D26 A25 D33 D23 1 0.14645 -0.04836 -0.04329 -0.04065 -0.03853 RFO step: Lambda0=4.172866335D-03 Lambda=-1.02402456D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03335345 RMS(Int)= 0.01133617 Iteration 2 RMS(Cart)= 0.01121574 RMS(Int)= 0.00076953 Iteration 3 RMS(Cart)= 0.00048805 RMS(Int)= 0.00058982 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00058982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69718 0.00036 0.00000 0.00020 0.00020 2.69738 R2 2.05453 0.00007 0.00000 0.00004 0.00004 2.05457 R3 2.06518 -0.00004 0.00000 -0.00003 -0.00003 2.06514 R4 2.06517 -0.00002 0.00000 -0.00002 -0.00002 2.06515 R5 2.57660 0.00005 0.00000 0.00002 0.00002 2.57661 R6 2.64161 -0.00060 0.00000 -0.00030 -0.00030 2.64131 R7 2.64039 0.00013 0.00000 0.00003 0.00003 2.64042 R8 2.62774 0.00025 0.00000 0.00012 0.00012 2.62786 R9 2.04219 0.00018 0.00000 0.00009 0.00009 2.04228 R10 2.64138 -0.00039 0.00000 -0.00020 -0.00020 2.64118 R11 2.04648 0.00008 0.00000 0.00005 0.00005 2.04653 R12 2.79698 0.00199 0.00000 0.00135 0.00135 2.79833 R13 2.65064 -0.00046 0.00000 -0.00024 -0.00024 2.65040 R14 2.67699 0.00804 0.00000 0.00427 0.00427 2.68126 R15 2.04639 0.00086 0.00000 0.00056 0.00056 2.04694 R16 3.47914 -0.01677 0.00000 -0.03104 -0.03104 3.44811 R17 2.64578 -0.00455 0.00000 -0.00238 -0.00238 2.64340 R18 2.04895 0.00001 0.00000 0.00000 0.00000 2.04895 R19 2.71405 0.00181 0.00000 0.00106 0.00106 2.71511 R20 2.71424 0.00179 0.00000 0.00105 0.00105 2.71528 R21 2.58249 -0.00134 0.00000 -0.00061 -0.00061 2.58188 R22 2.04908 0.00009 0.00000 0.00006 0.00006 2.04914 R23 2.66947 0.00208 0.00000 0.00110 0.00110 2.67057 R24 2.04287 -0.00003 0.00000 -0.00002 -0.00002 2.04285 R25 2.66827 0.00176 0.00000 0.00094 0.00094 2.66921 R26 2.64648 -0.00137 0.00000 -0.00084 -0.00084 2.64564 R27 2.58424 -0.00073 0.00000 -0.00033 -0.00033 2.58391 R28 2.04328 -0.00038 0.00000 -0.00024 -0.00024 2.04303 R29 2.04442 0.00009 0.00000 0.00006 0.00006 2.04448 R30 2.37583 0.00632 0.00000 0.00184 0.00184 2.37766 R31 2.37783 0.00505 0.00000 0.00147 0.00147 2.37930 R32 2.61700 0.00035 0.00000 0.00018 0.00018 2.61717 R33 2.04950 0.00007 0.00000 0.00005 0.00005 2.04954 R34 2.04740 -0.00010 0.00000 -0.00006 -0.00006 2.04733 R35 1.82758 0.00037 0.00000 0.00016 0.00016 1.82774 A1 1.84531 0.00032 0.00000 0.00030 0.00030 1.84561 A2 1.94106 -0.00014 0.00000 -0.00018 -0.00018 1.94088 A3 1.94153 -0.00022 0.00000 -0.00028 -0.00028 1.94125 A4 1.91068 -0.00001 0.00000 0.00005 0.00005 1.91073 A5 1.91047 0.00002 0.00000 0.00008 0.00008 1.91055 A6 1.91347 0.00004 0.00000 0.00005 0.00005 1.91352 A7 2.06864 -0.00082 0.00000 -0.00067 -0.00067 2.06796 A8 2.17545 -0.00073 0.00000 -0.00054 -0.00054 2.17491 A9 2.02535 0.00057 0.00000 0.00034 0.00034 2.02570 A10 2.08238 0.00016 0.00000 0.00019 0.00019 2.08258 A11 2.09086 -0.00012 0.00000 -0.00013 -0.00014 2.09073 A12 2.11188 -0.00003 0.00000 -0.00003 -0.00003 2.11185 A13 2.08044 0.00016 0.00000 0.00016 0.00016 2.08061 A14 2.12519 0.00003 0.00000 -0.00000 -0.00000 2.12519 A15 2.06557 -0.00008 0.00000 -0.00009 -0.00009 2.06549 A16 2.09233 0.00004 0.00000 0.00009 0.00009 2.09242 A17 2.14602 -0.00042 0.00000 -0.00032 -0.00032 2.14570 A18 2.04900 0.00021 0.00000 0.00017 0.00017 2.04918 A19 2.08816 0.00021 0.00000 0.00014 0.00014 2.08831 A20 2.10290 -0.00155 0.00000 -0.00262 -0.00263 2.10027 A21 1.96223 -0.00002 0.00000 -0.00105 -0.00107 1.96116 A22 1.77981 0.00213 0.00000 0.00312 0.00312 1.78293 A23 2.02878 -0.00030 0.00000 -0.00188 -0.00189 2.02689 A24 1.88325 -0.00113 0.00000 -0.00058 -0.00058 1.88267 A25 1.61352 0.00230 0.00000 0.00684 0.00684 1.62036 A26 2.19057 -0.00004 0.00000 -0.00004 -0.00004 2.19053 A27 2.06142 -0.00036 0.00000 -0.00047 -0.00047 2.06095 A28 2.03118 0.00041 0.00000 0.00051 0.00051 2.03169 A29 2.09417 0.00026 0.00000 0.00023 0.00024 2.09440 A30 2.16695 0.00038 0.00000 0.00039 0.00039 2.16734 A31 2.02205 -0.00064 0.00000 -0.00062 -0.00062 2.02143 A32 2.13655 0.00012 0.00000 0.00009 0.00009 2.13664 A33 2.06579 -0.00025 0.00000 -0.00030 -0.00029 2.06549 A34 2.08083 0.00013 0.00000 0.00020 0.00020 2.08103 A35 2.09408 0.00091 0.00000 0.00084 0.00083 2.09492 A36 2.10855 -0.00050 0.00000 -0.00047 -0.00047 2.10808 A37 2.08042 -0.00040 0.00000 -0.00032 -0.00032 2.08010 A38 2.08324 -0.00122 0.00000 -0.00106 -0.00106 2.08218 A39 2.10211 -0.00055 0.00000 -0.00047 -0.00047 2.10165 A40 2.09779 0.00177 0.00000 0.00155 0.00155 2.09934 A41 2.10264 0.00049 0.00000 0.00049 0.00049 2.10313 A42 2.07680 -0.00034 0.00000 -0.00037 -0.00037 2.07643 A43 2.10361 -0.00016 0.00000 -0.00014 -0.00014 2.10347 A44 2.12738 0.00035 0.00000 0.00033 0.00033 2.12771 A45 2.08521 -0.00015 0.00000 -0.00010 -0.00010 2.08511 A46 2.07053 -0.00020 0.00000 -0.00024 -0.00024 2.07029 A47 2.07722 0.00381 0.00000 0.01458 0.01019 2.08741 A48 2.07533 0.00476 0.00000 0.01527 0.01088 2.08621 A49 2.10001 -0.00150 0.00000 0.01021 0.00580 2.10581 A50 2.12293 -0.00016 0.00000 -0.00011 -0.00011 2.12282 A51 2.08306 0.00007 0.00000 0.00004 0.00004 2.08309 A52 2.07719 0.00009 0.00000 0.00007 0.00007 2.07726 A53 2.09598 -0.00012 0.00000 -0.00012 -0.00012 2.09586 A54 2.07663 0.00012 0.00000 0.00016 0.00016 2.07679 A55 2.11058 -0.00000 0.00000 -0.00005 -0.00005 2.11054 A56 1.76353 0.00169 0.00000 0.00230 0.00230 1.76583 D1 -3.14117 -0.00000 0.00000 -0.00024 -0.00024 -3.14142 D2 -1.06877 0.00011 0.00000 -0.00011 -0.00011 -1.06887 D3 1.06960 -0.00010 0.00000 -0.00037 -0.00037 1.06923 D4 -0.00210 0.00001 0.00000 -0.00016 -0.00016 -0.00226 D5 3.13813 0.00003 0.00000 -0.00005 -0.00005 3.13808 D6 -3.13864 0.00001 0.00000 0.00002 0.00002 -3.13862 D7 0.00632 -0.00002 0.00000 -0.00019 -0.00019 0.00612 D8 0.00435 -0.00002 0.00000 -0.00008 -0.00008 0.00427 D9 -3.13388 -0.00005 0.00000 -0.00030 -0.00030 -3.13418 D10 -3.14002 -0.00001 0.00000 0.00015 0.00015 -3.13988 D11 0.00194 -0.00001 0.00000 0.00003 0.00003 0.00197 D12 0.00029 0.00001 0.00000 0.00024 0.00024 0.00053 D13 -3.14093 0.00002 0.00000 0.00013 0.00013 -3.14080 D14 -0.00315 -0.00004 0.00000 -0.00047 -0.00047 -0.00362 D15 -3.13054 -0.00000 0.00000 -0.00033 -0.00033 -3.13087 D16 3.13514 -0.00001 0.00000 -0.00025 -0.00025 3.13488 D17 0.00775 0.00003 0.00000 -0.00012 -0.00012 0.00763 D18 3.13869 0.00015 0.00000 0.00033 0.00033 3.13902 D19 -0.00265 0.00010 0.00000 0.00082 0.00082 -0.00182 D20 -0.01732 0.00011 0.00000 0.00019 0.00019 -0.01712 D21 3.12453 0.00006 0.00000 0.00069 0.00069 3.12522 D22 -0.64791 -0.00075 0.00000 -0.00328 -0.00328 -0.65119 D23 3.14043 0.00211 0.00000 0.00566 0.00566 -3.13709 D24 1.43444 -0.00141 0.00000 -0.00307 -0.00307 1.43137 D25 2.49342 -0.00070 0.00000 -0.00378 -0.00378 2.48964 D26 -0.00142 0.00215 0.00000 0.00516 0.00516 0.00374 D27 -1.70741 -0.00136 0.00000 -0.00357 -0.00357 -1.71098 D28 0.00741 -0.00011 0.00000 -0.00066 -0.00066 0.00675 D29 -3.13883 -0.00007 0.00000 -0.00049 -0.00049 -3.13932 D30 -3.13394 -0.00015 0.00000 -0.00018 -0.00018 -3.13412 D31 0.00300 -0.00011 0.00000 -0.00001 -0.00001 0.00299 D32 -2.82341 0.00142 0.00000 0.00442 0.00441 -2.81900 D33 0.32512 0.00141 0.00000 0.00367 0.00367 0.32879 D34 -0.35186 -0.00146 0.00000 -0.00458 -0.00457 -0.35643 D35 2.79668 -0.00148 0.00000 -0.00532 -0.00532 2.79136 D36 1.42978 0.00052 0.00000 0.00245 0.00245 1.43224 D37 -1.70486 0.00051 0.00000 0.00171 0.00171 -1.70315 D38 1.06349 0.00037 0.00000 -0.27838 -0.27837 0.78512 D39 -2.98836 -0.00081 0.00000 -0.27997 -0.27997 3.01486 D40 -0.91819 -0.00048 0.00000 -0.27944 -0.27945 -1.19764 D41 3.11458 -0.00011 0.00000 0.00070 0.00070 3.11528 D42 -0.02033 -0.00014 0.00000 0.00076 0.00076 -0.01957 D43 -0.03385 -0.00009 0.00000 0.00143 0.00143 -0.03242 D44 3.11442 -0.00013 0.00000 0.00149 0.00149 3.11591 D45 -3.12712 -0.00003 0.00000 0.00023 0.00023 -3.12688 D46 0.00683 0.00009 0.00000 0.00074 0.00074 0.00758 D47 0.00834 0.00001 0.00000 0.00018 0.00018 0.00852 D48 -3.14090 0.00012 0.00000 0.00069 0.00069 -3.14021 D49 3.10797 0.00019 0.00000 0.00065 0.00065 3.10862 D50 -0.04598 0.00000 0.00000 -0.00020 -0.00020 -0.04618 D51 -0.02719 0.00015 0.00000 0.00070 0.00070 -0.02649 D52 3.10204 -0.00003 0.00000 -0.00015 -0.00015 3.10189 D53 0.01542 -0.00056 0.00000 -0.00289 -0.00289 0.01253 D54 3.13966 0.00007 0.00000 0.00012 0.00012 3.13978 D55 -3.11846 -0.00067 0.00000 -0.00340 -0.00340 -3.12187 D56 0.00577 -0.00004 0.00000 -0.00039 -0.00039 0.00538 D57 -0.02150 0.00095 0.00000 0.00471 0.00471 -0.01679 D58 3.12977 0.00022 0.00000 0.00095 0.00095 3.13072 D59 3.13717 0.00033 0.00000 0.00175 0.00175 3.13892 D60 0.00526 -0.00040 0.00000 -0.00201 -0.00201 0.00324 D61 0.00302 -0.00080 0.00000 -0.00387 -0.00387 -0.00086 D62 -3.12111 -0.00045 0.00000 -0.00205 -0.00205 -3.12316 D63 3.13496 -0.00009 0.00000 -0.00013 -0.00013 3.13483 D64 0.01084 0.00026 0.00000 0.00169 0.00169 0.01253 D65 0.25714 -0.01554 0.00000 -0.07789 -0.07806 0.17908 D66 3.13640 0.01392 0.00000 0.09170 0.09188 -3.05490 D67 -2.87470 -0.01626 0.00000 -0.08166 -0.08184 -2.95654 D68 0.00457 0.01320 0.00000 0.08792 0.08810 0.09266 D69 0.02191 0.00024 0.00000 0.00117 0.00117 0.02308 D70 -3.10742 0.00043 0.00000 0.00201 0.00201 -3.10541 D71 -3.13742 -0.00012 0.00000 -0.00068 -0.00068 -3.13811 D72 0.01643 0.00007 0.00000 0.00016 0.00016 0.01659 D73 -0.00632 0.00006 0.00000 0.00014 0.00014 -0.00619 D74 3.13488 0.00005 0.00000 0.00026 0.00026 3.13514 D75 3.13990 0.00001 0.00000 -0.00003 -0.00003 3.13987 D76 -0.00207 0.00001 0.00000 0.00009 0.00009 -0.00199 Item Value Threshold Converged? Maximum Force 0.016770 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 0.443443 0.001800 NO RMS Displacement 0.042224 0.001200 NO Predicted change in Energy=-3.248524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012244 -0.005600 0.003734 2 8 0 0.002780 -0.011097 1.431035 3 6 0 1.207905 -0.000540 2.068729 4 6 0 2.447604 0.012881 1.423290 5 6 0 3.617699 0.019281 2.174705 6 6 0 3.594707 0.016948 3.572167 7 6 0 4.824044 0.020420 4.397709 8 6 0 5.964858 -0.716733 3.987447 9 6 0 7.027891 -1.095449 4.814036 10 6 0 8.112460 -1.871466 4.279412 11 6 0 9.166521 -2.282279 5.045497 12 6 0 9.210044 -1.958684 6.420465 13 6 0 8.165820 -1.192131 6.983587 14 6 0 7.122892 -0.765201 6.209205 15 1 0 6.356944 -0.151354 6.664186 16 1 0 8.213157 -0.933021 8.032137 17 7 0 10.279800 -2.386588 7.215799 18 8 0 11.295712 -2.891499 6.671677 19 8 0 10.256386 -2.170496 8.455966 20 1 0 9.967979 -2.866928 4.615991 21 1 0 8.083064 -2.142688 3.229933 22 1 0 6.033820 -1.013307 2.946821 23 1 0 4.607815 0.013366 5.459081 24 6 0 2.339182 0.010114 4.197230 25 6 0 1.163523 -0.002147 3.465274 26 1 0 0.199737 -0.013323 3.959998 27 1 0 2.284564 0.010280 5.280426 28 1 0 4.565196 0.039897 1.650620 29 1 0 2.513471 0.021322 0.344603 30 1 0 -1.061668 -0.015688 -0.280315 31 1 0 0.464018 0.894379 -0.393107 32 1 0 0.483020 -0.891904 -0.400563 33 8 0 5.274274 1.788625 4.408920 34 1 0 4.415586 2.199616 4.579828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427391 0.000000 3 C 2.398541 1.363485 0.000000 4 C 2.840130 2.444955 1.397722 0.000000 5 C 4.229683 3.690746 2.412204 1.390606 0.000000 6 C 5.073886 4.181767 2.820896 2.435884 1.397653 7 C 6.534324 5.660984 4.301285 3.807190 2.529233 8 C 7.218132 6.525300 5.179094 4.413424 3.055635 9 C 8.595946 7.872274 6.527463 5.805565 4.453999 10 C 9.368762 8.794381 7.487346 6.618065 5.311082 11 C 10.716920 10.109241 8.798127 7.970695 6.657932 12 C 11.403490 10.651818 9.316983 8.636517 7.294735 13 C 10.816975 9.942882 8.601645 8.066409 6.728913 14 C 9.486571 8.607879 7.260531 6.735630 5.401757 15 H 9.216802 8.232918 6.903157 6.540405 5.261941 16 H 11.531374 10.575196 9.246908 8.821178 7.505640 17 N 12.790980 12.030112 10.699759 10.032642 8.693931 18 O 13.440974 12.778551 11.458998 10.689715 9.362014 19 O 13.474857 12.615431 11.286298 10.733254 9.397954 20 H 11.360677 10.844580 9.562616 8.662717 7.390273 21 H 8.972711 8.548141 7.294176 6.298321 5.072190 22 H 6.799421 6.298848 5.008612 4.029287 2.738621 23 H 7.148854 6.118178 4.801465 4.577567 3.430378 24 C 4.807792 3.620920 2.410481 2.776060 2.392760 25 C 3.655776 2.342121 1.397251 2.412217 2.772906 26 H 3.961947 2.536622 2.143237 3.389467 3.856267 27 H 5.754917 4.474909 3.387375 3.860582 3.379768 28 H 4.864901 4.567982 3.383467 2.129930 1.082978 29 H 2.548756 2.735865 2.162774 1.080729 2.137427 30 H 1.087233 2.015388 3.266374 3.901036 5.284394 31 H 1.092827 2.088090 2.723028 2.830362 4.159946 32 H 1.092830 2.088350 2.723490 2.829253 4.157941 33 O 7.111412 6.316285 5.021251 4.478539 3.296443 34 H 6.738642 5.854486 4.629851 4.314915 3.342919 6 7 8 9 10 6 C 0.000000 7 C 1.480811 0.000000 8 C 2.515623 1.418861 0.000000 9 C 3.816598 2.505081 1.398826 0.000000 10 C 4.947362 3.795643 2.455778 1.436773 0.000000 11 C 6.205019 4.957737 3.717667 2.456802 1.366272 12 C 6.599086 5.219712 4.241846 2.843868 2.407573 13 C 5.830500 4.395965 3.747945 2.451771 2.788710 14 C 4.473680 3.030415 2.505913 1.436866 2.434578 15 H 4.149562 2.741570 2.763750 2.182782 3.424583 16 H 6.490289 5.060059 4.632617 3.433280 3.869595 17 N 7.983953 6.595498 5.641755 4.243869 3.685795 18 O 8.796108 7.452026 6.352378 4.989081 4.110535 19 O 8.544845 7.126002 6.363828 4.984231 4.704195 20 H 7.072829 5.902922 4.587307 3.438238 2.132412 21 H 4.992645 4.082150 2.663452 2.172438 1.084357 22 H 2.720617 2.153422 1.084258 2.116936 2.613997 23 H 2.141692 1.083196 2.130802 2.739036 4.150512 24 C 1.402532 2.492958 3.703761 4.856615 6.072713 25 C 2.433608 3.777481 4.882225 6.115986 7.241885 26 H 3.417185 4.645100 5.807940 6.965922 8.134243 27 H 2.152828 2.688541 3.967985 4.892781 6.205430 28 H 2.152839 2.759326 2.827066 4.166663 4.811126 29 H 3.403860 4.665450 5.072190 6.450039 7.100285 30 H 6.043551 7.518432 8.250898 9.620772 10.411515 31 H 5.127815 6.536478 7.214164 8.611514 9.379818 32 H 5.127494 6.534543 7.023950 8.370712 9.003892 33 O 2.580686 1.824659 2.632748 3.399583 4.633393 34 H 2.540328 2.224612 3.355033 4.211465 5.507343 11 12 13 14 15 11 C 0.000000 12 C 1.413204 0.000000 13 C 2.438445 1.412484 0.000000 14 C 2.798600 2.413553 1.367347 0.000000 15 H 3.880040 3.386151 2.111224 1.081892 0.000000 16 H 3.413124 2.154821 1.081127 2.130709 2.434711 17 N 2.441410 1.400013 2.439172 3.688929 4.548554 18 O 2.747557 2.298535 3.575103 4.706108 5.647998 19 O 3.582123 2.298469 2.737803 4.103849 4.742684 20 H 1.081030 2.157661 3.414415 3.879447 4.960748 21 H 2.118876 3.388722 3.873025 3.419863 4.328856 22 H 3.978510 4.800869 4.568685 3.448302 3.829644 23 H 5.120824 5.098407 4.054226 2.737602 2.130461 24 C 7.251702 7.485165 6.569543 5.247193 4.717453 25 C 8.470188 8.792480 7.926333 6.604959 6.101388 26 H 9.312878 9.540648 8.601754 7.318082 6.726284 27 H 7.257572 7.289635 6.239849 4.987325 4.304090 28 H 6.171700 6.951285 6.551559 5.288732 5.327550 29 H 8.465699 9.256383 8.803274 7.500596 7.398597 30 H 11.752343 12.417075 11.802323 10.471994 10.162692 31 H 10.742584 11.448043 10.866779 9.522884 9.253405 32 H 10.343883 11.127687 10.660264 9.369791 9.217488 33 O 5.668074 5.794732 4.886190 3.630487 3.165741 34 H 6.547947 6.608043 5.598773 4.332956 3.693302 16 17 18 19 20 16 H 0.000000 17 N 2.655237 0.000000 18 O 3.897260 1.258205 0.000000 19 O 2.426059 1.259071 2.187175 0.000000 20 H 4.299936 2.662135 2.447310 3.913261 0.000000 21 H 4.953926 4.557660 4.767329 5.659993 2.449200 22 H 5.533208 6.175631 6.714884 7.037033 4.658288 23 H 4.529322 6.404472 7.391658 6.756991 6.143147 24 C 7.078107 8.826628 9.734562 9.250623 8.164024 25 C 8.451042 10.141919 11.013203 10.596646 9.330036 26 H 9.035655 10.855428 11.779549 11.225120 10.197644 27 H 6.603782 8.568223 9.568526 8.853800 8.231322 28 H 7.414712 8.337611 8.894040 9.142660 6.814186 29 H 9.617451 10.645527 11.209111 11.425892 9.064019 30 H 12.488424 13.800065 14.467389 14.459051 12.399859 31 H 11.591948 12.845613 13.474778 13.549539 11.382608 32 H 11.439718 12.498799 13.073993 13.251098 10.910132 33 O 5.401119 7.096919 7.954957 7.541529 6.614220 34 H 6.012769 7.897507 8.810869 8.260585 7.516664 21 22 23 24 25 21 H 0.000000 22 H 2.356917 0.000000 23 H 4.657792 3.065779 0.000000 24 C 6.209864 4.032526 2.595953 0.000000 25 C 7.246886 5.001103 3.979781 1.384949 0.000000 26 H 8.198417 6.005250 4.656084 2.152685 1.083402 27 H 6.516318 4.533251 2.330111 1.084572 2.133464 28 H 4.430949 2.224013 3.808792 3.382492 3.855660 29 H 6.635393 4.498317 5.526683 3.856584 3.400220 30 H 10.023577 7.858473 8.067499 5.622709 4.356730 31 H 8.966608 6.768831 7.224633 5.036800 4.022457 32 H 8.515025 6.483140 7.222803 5.039710 4.024854 33 O 4.973382 3.250456 2.167614 3.438413 4.582097 34 H 5.841936 3.950730 2.364260 3.041670 4.082390 26 27 28 29 30 26 H 0.000000 27 H 2.467913 0.000000 28 H 4.938957 4.286916 0.000000 29 H 4.292511 4.941141 2.432201 0.000000 30 H 4.423958 6.489976 5.949218 3.629533 0.000000 31 H 4.454580 6.023703 4.661182 2.346636 1.780073 32 H 4.457202 6.027698 4.662593 2.347762 1.779965 33 O 5.403654 3.586140 3.342014 5.221500 8.086324 34 H 4.801528 3.134530 3.642393 5.128366 7.650417 31 32 33 34 31 H 0.000000 32 H 1.786400 0.000000 33 O 6.855487 7.298800 0.000000 34 H 6.484490 7.058816 0.967197 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.938219 1.212110 -0.231936 2 8 0 -6.220750 0.071129 -0.701880 3 6 0 -4.894058 -0.030758 -0.404225 4 6 0 -4.171428 0.910707 0.334068 5 6 0 -2.817257 0.707186 0.576115 6 6 0 -2.147199 -0.424441 0.102958 7 6 0 -0.705965 -0.665741 0.342583 8 6 0 0.213987 0.414337 0.325695 9 6 0 1.599554 0.299091 0.171952 10 6 0 2.419369 1.478578 0.139883 11 6 0 3.774596 1.424414 -0.024810 12 6 0 4.418073 0.176650 -0.186575 13 6 0 3.648350 -1.007266 -0.155228 14 6 0 2.294870 -0.950352 0.030487 15 1 0 1.739627 -1.877390 0.083366 16 1 0 4.148268 -1.959873 -0.262266 17 7 0 5.804682 0.112613 -0.368920 18 8 0 6.502541 1.145235 -0.196392 19 8 0 6.348930 -0.997924 -0.605056 20 1 0 4.365891 2.329135 -0.046630 21 1 0 1.936755 2.443976 0.244390 22 1 0 -0.175891 1.418831 0.446534 23 1 0 -0.363249 -1.591356 -0.103622 24 6 0 -2.894644 -1.358153 -0.629576 25 6 0 -4.242622 -1.169389 -0.885327 26 1 0 -4.807739 -1.895274 -1.457598 27 1 0 -2.406685 -2.248965 -1.009899 28 1 0 -2.282398 1.446519 1.159341 29 1 0 -4.649581 1.797625 0.724863 30 1 0 -7.959587 1.082934 -0.581502 31 1 0 -6.930278 1.261962 0.859724 32 1 0 -6.526125 2.136242 -0.644776 33 8 0 -0.709236 -1.372159 2.024945 34 1 0 -1.438102 -2.004742 1.961209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901240 0.0996813 0.0967362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1374.1996848147 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.47D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001281 0.000240 0.000185 Ang= 0.15 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= 21789075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2051 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2563 2074. Error on total polarization charges = 0.02474 SCF Done: E(RB3LYP) = -935.958049599 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 0.000001072 0.000001201 -0.000423064 2 8 0.000081228 -0.000000966 0.000248259 3 6 0.000389141 -0.000016671 0.000110929 4 6 -0.000581692 0.000177534 -0.000135559 5 6 0.000357142 0.000098392 0.000531124 6 6 -0.002943901 -0.003773140 -0.001198700 7 6 0.000935514 0.031142841 0.004259025 8 6 0.009883245 -0.007248961 0.000266786 9 6 -0.006394261 0.002017913 -0.004175768 10 6 0.003384837 -0.001745529 0.000294290 11 6 -0.001967030 0.000395921 -0.002744007 12 6 0.004418396 -0.004943969 0.004888031 13 6 -0.003377931 0.000131720 -0.000338853 14 6 0.001476028 -0.000072120 0.002651235 15 1 -0.000082467 0.000107687 0.000041433 16 1 0.000014259 -0.000130304 -0.000102004 17 7 -0.000218088 0.015109914 -0.005167844 18 8 0.000219888 -0.007011199 -0.000896841 19 8 -0.001392159 -0.002989663 0.003164138 20 1 -0.000006298 0.000067398 -0.000003985 21 1 -0.000035844 0.000227008 -0.000132174 22 1 -0.000133820 0.000551804 -0.000156738 23 1 -0.001083055 -0.004806831 0.000393665 24 6 0.000551550 -0.000012078 0.000169705 25 6 -0.000337675 0.000130039 -0.000153241 26 1 0.000109368 0.000023719 0.000007090 27 1 0.000025869 -0.000138351 0.000036736 28 1 0.000018054 -0.000095470 -0.000054742 29 1 -0.000047603 -0.000050450 -0.000116379 30 1 -0.000010539 0.000009088 -0.000128752 31 1 0.000017811 -0.000025313 0.000078331 32 1 0.000031380 0.000007856 0.000100343 33 8 -0.003611476 -0.018029586 -0.001225459 34 1 0.000309059 0.000890564 -0.000087009 ------------------------------------------------------------------- Cartesian Forces: Max 0.031142841 RMS 0.004465401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017431193 RMS 0.001929898 Search for a saddle point. Step number 3 out of a maximum of 177 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 --- -0.02222 -0.00360 0.01083 0.01331 0.01675 Eigenvalues --- 0.01693 0.01799 0.01873 0.01992 0.02004 Eigenvalues --- 0.02010 0.02018 0.02034 0.02088 0.02112 Eigenvalues --- 0.02146 0.02150 0.02151 0.02168 0.02168 Eigenvalues --- 0.02178 0.02180 0.02189 0.02218 0.02286 Eigenvalues --- 0.02295 0.03635 0.06029 0.07265 0.10032 Eigenvalues --- 0.10603 0.10710 0.10963 0.15978 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.18435 0.19708 0.21999 0.22000 Eigenvalues --- 0.22004 0.22933 0.22960 0.23993 0.24002 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25018 0.25105 0.34437 0.34442 0.34970 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35739 0.35784 0.35789 0.35801 Eigenvalues --- 0.35876 0.38439 0.39443 0.41381 0.41908 Eigenvalues --- 0.42302 0.42620 0.43044 0.43695 0.44340 Eigenvalues --- 0.44846 0.45539 0.45843 0.46552 0.47885 Eigenvalues --- 0.48594 0.51418 0.52156 0.54010 0.79522 Eigenvalues --- 0.80443 Eigenvectors required to have negative eigenvalues: R16 D67 D65 D68 D66 1 0.48725 0.42809 0.42637 0.29743 0.29571 D38 D26 D40 D39 A25 1 -0.14750 -0.14499 -0.14223 -0.14053 -0.13487 RFO step: Lambda0=7.460222130D-03 Lambda=-9.66806574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06135816 RMS(Int)= 0.03551297 Iteration 2 RMS(Cart)= 0.02898193 RMS(Int)= 0.00803599 Iteration 3 RMS(Cart)= 0.00783537 RMS(Int)= 0.00028620 Iteration 4 RMS(Cart)= 0.00025282 RMS(Int)= 0.00013273 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69738 0.00037 0.00000 0.00098 0.00098 2.69836 R2 2.05457 0.00004 0.00000 0.00013 0.00013 2.05470 R3 2.06514 -0.00004 0.00000 -0.00004 -0.00004 2.06511 R4 2.06515 -0.00003 0.00000 -0.00004 -0.00004 2.06511 R5 2.57661 -0.00005 0.00000 -0.00022 -0.00022 2.57639 R6 2.64131 -0.00042 0.00000 -0.00062 -0.00062 2.64069 R7 2.64042 0.00009 0.00000 0.00056 0.00056 2.64098 R8 2.62786 0.00019 0.00000 0.00021 0.00020 2.62807 R9 2.04228 0.00011 0.00000 0.00038 0.00038 2.04266 R10 2.64118 -0.00030 0.00000 -0.00058 -0.00058 2.64060 R11 2.04653 0.00004 0.00000 0.00005 0.00005 2.04658 R12 2.79833 0.00247 0.00000 0.00784 0.00784 2.80617 R13 2.65040 -0.00032 0.00000 -0.00038 -0.00038 2.65003 R14 2.68126 0.00823 0.00000 0.01866 0.01866 2.69991 R15 2.04694 0.00063 0.00000 0.00106 0.00106 2.04801 R16 3.44811 -0.01743 0.00000 -0.08841 -0.08841 3.35970 R17 2.64340 -0.00482 0.00000 -0.01140 -0.01140 2.63200 R18 2.04895 -0.00001 0.00000 -0.00003 -0.00003 2.04892 R19 2.71511 0.00218 0.00000 0.00603 0.00603 2.72114 R20 2.71528 0.00206 0.00000 0.00561 0.00561 2.72089 R21 2.58188 -0.00154 0.00000 -0.00356 -0.00356 2.57832 R22 2.04914 0.00007 0.00000 0.00015 0.00015 2.04929 R23 2.67057 0.00215 0.00000 0.00528 0.00528 2.67584 R24 2.04285 -0.00004 0.00000 -0.00014 -0.00014 2.04271 R25 2.66921 0.00182 0.00000 0.00436 0.00436 2.67356 R26 2.64564 -0.00427 0.00000 -0.01536 -0.01536 2.63028 R27 2.58391 -0.00110 0.00000 -0.00296 -0.00296 2.58095 R28 2.04303 -0.00013 0.00000 0.00037 0.00037 2.04340 R29 2.04448 0.00014 0.00000 0.00049 0.00049 2.04497 R30 2.37766 0.00338 0.00000 0.00123 0.00123 2.37890 R31 2.37930 0.00263 0.00000 0.00095 0.00095 2.38025 R32 2.61717 0.00033 0.00000 0.00068 0.00068 2.61786 R33 2.04954 0.00004 0.00000 0.00001 0.00001 2.04955 R34 2.04733 -0.00009 0.00000 -0.00027 -0.00027 2.04707 R35 1.82774 0.00009 0.00000 -0.00035 -0.00035 1.82739 A1 1.84561 0.00025 0.00000 0.00365 0.00365 1.84926 A2 1.94088 -0.00012 0.00000 -0.00104 -0.00104 1.93984 A3 1.94125 -0.00017 0.00000 -0.00123 -0.00123 1.94002 A4 1.91073 -0.00000 0.00000 0.00004 0.00004 1.91077 A5 1.91055 0.00002 0.00000 0.00018 0.00018 1.91073 A6 1.91352 0.00004 0.00000 -0.00141 -0.00141 1.91211 A7 2.06796 -0.00056 0.00000 -0.00174 -0.00174 2.06623 A8 2.17491 -0.00057 0.00000 -0.00296 -0.00296 2.17195 A9 2.02570 0.00041 0.00000 0.00272 0.00272 2.02842 A10 2.08258 0.00016 0.00000 0.00025 0.00024 2.08282 A11 2.09073 -0.00010 0.00000 -0.00027 -0.00027 2.09045 A12 2.11185 -0.00001 0.00000 -0.00036 -0.00036 2.11149 A13 2.08061 0.00011 0.00000 0.00064 0.00064 2.08124 A14 2.12519 -0.00002 0.00000 -0.00017 -0.00017 2.12502 A15 2.06549 -0.00003 0.00000 0.00015 0.00015 2.06564 A16 2.09242 0.00005 0.00000 0.00005 0.00005 2.09247 A17 2.14570 -0.00040 0.00000 -0.00204 -0.00207 2.14364 A18 2.04918 0.00024 0.00000 0.00113 0.00111 2.05029 A19 2.08831 0.00016 0.00000 0.00090 0.00088 2.08918 A20 2.10027 -0.00152 0.00000 -0.00522 -0.00522 2.09505 A21 1.96116 -0.00013 0.00000 0.00586 0.00585 1.96701 A22 1.78293 0.00252 0.00000 0.00816 0.00813 1.79106 A23 2.02689 -0.00036 0.00000 0.00323 0.00322 2.03011 A24 1.88267 -0.00131 0.00000 -0.01084 -0.01084 1.87184 A25 1.62036 0.00226 0.00000 -0.00173 -0.00174 1.61862 A26 2.19053 -0.00036 0.00000 -0.00304 -0.00308 2.18745 A27 2.06095 -0.00022 0.00000 -0.00090 -0.00094 2.06001 A28 2.03169 0.00058 0.00000 0.00403 0.00398 2.03567 A29 2.09440 0.00036 0.00000 0.00187 0.00188 2.09628 A30 2.16734 0.00024 0.00000 -0.00004 -0.00004 2.16731 A31 2.02143 -0.00060 0.00000 -0.00185 -0.00186 2.01957 A32 2.13664 0.00016 0.00000 0.00040 0.00039 2.13703 A33 2.06549 -0.00024 0.00000 -0.00079 -0.00078 2.06471 A34 2.08103 0.00008 0.00000 0.00038 0.00038 2.08141 A35 2.09492 0.00063 0.00000 0.00167 0.00166 2.09657 A36 2.10808 -0.00032 0.00000 -0.00048 -0.00048 2.10760 A37 2.08010 -0.00030 0.00000 -0.00120 -0.00120 2.07890 A38 2.08218 -0.00088 0.00000 -0.00231 -0.00232 2.07987 A39 2.10165 0.00001 0.00000 0.00232 0.00232 2.10397 A40 2.09934 0.00087 0.00000 -0.00002 -0.00002 2.09932 A41 2.10313 0.00043 0.00000 0.00145 0.00144 2.10457 A42 2.07643 -0.00029 0.00000 -0.00096 -0.00095 2.07547 A43 2.10347 -0.00015 0.00000 -0.00048 -0.00047 2.10300 A44 2.12771 0.00026 0.00000 0.00070 0.00069 2.12840 A45 2.08511 -0.00014 0.00000 -0.00119 -0.00119 2.08392 A46 2.07029 -0.00012 0.00000 0.00049 0.00050 2.07079 A47 2.08741 0.00020 0.00000 -0.00988 -0.01086 2.07655 A48 2.08621 0.00080 0.00000 -0.00714 -0.00811 2.07810 A49 2.10581 -0.00016 0.00000 0.01046 0.00946 2.11528 A50 2.12282 -0.00018 0.00000 -0.00113 -0.00113 2.12169 A51 2.08309 0.00006 0.00000 0.00034 0.00034 2.08344 A52 2.07726 0.00012 0.00000 0.00078 0.00078 2.07804 A53 2.09586 -0.00011 0.00000 0.00018 0.00017 2.09603 A54 2.07679 0.00011 0.00000 -0.00020 -0.00020 2.07659 A55 2.11054 -0.00000 0.00000 0.00002 0.00002 2.11056 A56 1.76583 0.00172 0.00000 0.00761 0.00761 1.77344 D1 -3.14142 0.00000 0.00000 -0.00449 -0.00449 3.13727 D2 -1.06887 0.00008 0.00000 -0.00282 -0.00282 -1.07170 D3 1.06923 -0.00008 0.00000 -0.00623 -0.00623 1.06300 D4 -0.00226 0.00002 0.00000 -0.00578 -0.00578 -0.00804 D5 3.13808 0.00004 0.00000 -0.00670 -0.00670 3.13138 D6 -3.13862 0.00001 0.00000 -0.00008 -0.00008 -3.13870 D7 0.00612 -0.00002 0.00000 -0.00304 -0.00303 0.00309 D8 0.00427 -0.00001 0.00000 0.00086 0.00086 0.00513 D9 -3.13418 -0.00003 0.00000 -0.00209 -0.00209 -3.13626 D10 -3.13988 -0.00003 0.00000 0.00593 0.00593 -3.13395 D11 0.00197 -0.00001 0.00000 0.00155 0.00155 0.00352 D12 0.00053 -0.00001 0.00000 0.00506 0.00506 0.00559 D13 -3.14080 0.00001 0.00000 0.00068 0.00068 -3.14013 D14 -0.00362 -0.00001 0.00000 -0.00780 -0.00780 -0.01141 D15 -3.13087 0.00000 0.00000 -0.01035 -0.01035 -3.14122 D16 3.13488 0.00001 0.00000 -0.00490 -0.00490 3.12999 D17 0.00763 0.00002 0.00000 -0.00745 -0.00745 0.00018 D18 3.13902 0.00017 0.00000 -0.00438 -0.00437 3.13465 D19 -0.00182 0.00005 0.00000 0.00844 0.00845 0.00662 D20 -0.01712 0.00016 0.00000 -0.00179 -0.00178 -0.01891 D21 3.12522 0.00004 0.00000 0.01104 0.01104 3.13625 D22 -0.65119 -0.00091 0.00000 0.00214 0.00214 -0.64904 D23 -3.13709 0.00213 0.00000 -0.00508 -0.00507 3.14102 D24 1.43137 -0.00148 0.00000 -0.00843 -0.00845 1.42292 D25 2.48964 -0.00079 0.00000 -0.01096 -0.01095 2.47869 D26 0.00374 0.00225 0.00000 -0.01818 -0.01817 -0.01443 D27 -1.71098 -0.00136 0.00000 -0.02153 -0.02154 -1.73253 D28 0.00675 -0.00007 0.00000 -0.00237 -0.00237 0.00438 D29 -3.13932 -0.00005 0.00000 -0.00417 -0.00418 3.13969 D30 -3.13412 -0.00019 0.00000 0.01002 0.01003 -3.12409 D31 0.00299 -0.00016 0.00000 0.00822 0.00823 0.01122 D32 -2.81900 0.00162 0.00000 -0.00012 -0.00011 -2.81911 D33 0.32879 0.00165 0.00000 -0.01843 -0.01841 0.31039 D34 -0.35643 -0.00147 0.00000 0.00812 0.00812 -0.34831 D35 2.79136 -0.00144 0.00000 -0.01019 -0.01017 2.78119 D36 1.43224 0.00033 0.00000 0.00125 0.00122 1.43346 D37 -1.70315 0.00035 0.00000 -0.01706 -0.01708 -1.72023 D38 0.78512 0.00057 0.00000 -0.44843 -0.44842 0.33670 D39 3.01486 -0.00045 0.00000 -0.45553 -0.45555 2.55931 D40 -1.19764 -0.00025 0.00000 -0.45526 -0.45524 -1.65288 D41 3.11528 -0.00008 0.00000 0.03760 0.03758 -3.13032 D42 -0.01957 -0.00011 0.00000 0.04043 0.04042 0.02084 D43 -0.03242 -0.00011 0.00000 0.05562 0.05563 0.02322 D44 3.11591 -0.00014 0.00000 0.05846 0.05847 -3.10880 D45 -3.12688 -0.00001 0.00000 0.01032 0.01032 -3.11656 D46 0.00758 0.00002 0.00000 0.00893 0.00893 0.01650 D47 0.00852 0.00002 0.00000 0.00772 0.00772 0.01624 D48 -3.14021 0.00005 0.00000 0.00633 0.00633 -3.13388 D49 3.10862 0.00013 0.00000 -0.00346 -0.00346 3.10516 D50 -0.04618 0.00005 0.00000 -0.00402 -0.00401 -0.05020 D51 -0.02649 0.00010 0.00000 -0.00075 -0.00075 -0.02724 D52 3.10189 0.00002 0.00000 -0.00130 -0.00130 3.10059 D53 0.01253 -0.00026 0.00000 -0.00658 -0.00658 0.00596 D54 3.13978 0.00003 0.00000 -0.00830 -0.00830 3.13148 D55 -3.12187 -0.00029 0.00000 -0.00517 -0.00517 -3.12703 D56 0.00538 -0.00000 0.00000 -0.00689 -0.00689 -0.00150 D57 -0.01679 0.00037 0.00000 -0.00166 -0.00166 -0.01845 D58 3.13072 0.00013 0.00000 0.00034 0.00034 3.13106 D59 3.13892 0.00008 0.00000 0.00003 0.00003 3.13895 D60 0.00324 -0.00015 0.00000 0.00203 0.00203 0.00527 D61 -0.00086 -0.00025 0.00000 0.00847 0.00848 0.00762 D62 -3.12316 -0.00019 0.00000 0.00758 0.00758 -3.11558 D63 3.13483 -0.00002 0.00000 0.00648 0.00649 3.14132 D64 0.01253 0.00004 0.00000 0.00559 0.00559 0.01812 D65 0.17908 -0.00631 0.00000 0.25987 0.25980 0.43887 D66 -3.05490 0.00397 0.00000 0.18000 0.18007 -2.87483 D67 -2.95654 -0.00654 0.00000 0.26190 0.26183 -2.69472 D68 0.09266 0.00374 0.00000 0.18202 0.18210 0.27477 D69 0.02308 0.00001 0.00000 -0.00719 -0.00719 0.01589 D70 -3.10541 0.00010 0.00000 -0.00662 -0.00662 -3.11204 D71 -3.13811 -0.00005 0.00000 -0.00628 -0.00628 3.13880 D72 0.01659 0.00004 0.00000 -0.00572 -0.00572 0.01087 D73 -0.00619 0.00005 0.00000 -0.00430 -0.00430 -0.01049 D74 3.13514 0.00003 0.00000 0.00016 0.00017 3.13531 D75 3.13987 0.00003 0.00000 -0.00250 -0.00250 3.13737 D76 -0.00199 0.00001 0.00000 0.00196 0.00197 -0.00002 Item Value Threshold Converged? Maximum Force 0.017431 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.804961 0.001800 NO RMS Displacement 0.088210 0.001200 NO Predicted change in Energy=-2.677132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009742 -0.003084 0.023011 2 8 0 0.000547 -0.013676 1.450843 3 6 0 1.204482 0.000469 2.090465 4 6 0 2.443019 0.015582 1.443543 5 6 0 3.613957 0.025792 2.193801 6 6 0 3.592106 0.034937 3.590946 7 6 0 4.827271 0.037259 4.415243 8 6 0 5.967266 -0.715867 3.997523 9 6 0 7.026684 -1.095422 4.818158 10 6 0 8.129470 -1.844558 4.273953 11 6 0 9.177313 -2.265315 5.039809 12 6 0 9.206070 -1.975794 6.425593 13 6 0 8.148855 -1.228372 6.995931 14 6 0 7.107411 -0.797481 6.224513 15 1 0 6.329501 -0.204493 6.687415 16 1 0 8.187044 -0.988746 8.049675 17 7 0 10.264522 -2.411518 7.217533 18 8 0 11.381882 -2.625195 6.678484 19 8 0 10.135824 -2.401634 8.470477 20 1 0 9.986768 -2.834325 4.604520 21 1 0 8.115176 -2.085822 3.216791 22 1 0 6.017290 -1.032196 2.961661 23 1 0 4.620187 0.045264 5.479004 24 6 0 2.338026 0.025229 4.218422 25 6 0 1.161556 0.002082 3.487349 26 1 0 0.198355 -0.011072 3.982854 27 1 0 2.285153 0.030120 5.301698 28 1 0 4.561106 0.037795 1.668767 29 1 0 2.507117 0.019676 0.364525 30 1 0 -1.057076 -0.021903 -0.268468 31 1 0 0.461092 0.902310 -0.367889 32 1 0 0.496935 -0.882758 -0.381576 33 8 0 5.296480 1.752083 4.407088 34 1 0 4.466912 2.179642 4.153861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427909 0.000000 3 C 2.397649 1.363369 0.000000 4 C 2.834484 2.442658 1.397394 0.000000 5 C 4.224259 3.689211 2.411823 1.390715 0.000000 6 C 5.070002 4.181112 2.820174 2.435593 1.397345 7 C 6.533761 5.664585 4.304712 3.810003 2.531218 8 C 7.213144 6.525365 5.180166 4.413405 3.056392 9 C 8.584750 7.866103 6.522217 5.799340 4.448716 10 C 9.365272 8.797810 7.491809 6.618690 5.311788 11 C 10.709246 10.107601 8.797638 7.967831 6.655814 12 C 11.393675 10.646111 9.312591 8.632801 7.292882 13 C 10.802113 9.930679 8.590574 8.058101 6.722996 14 C 9.473308 8.597079 7.250630 6.728691 5.397095 15 H 9.200047 8.216675 6.887654 6.530801 5.255452 16 H 11.514608 10.560023 9.232925 8.811554 7.498912 17 N 12.771931 12.014721 10.685917 10.020263 8.683799 18 O 13.451390 12.793867 11.468369 10.690256 9.353115 19 O 13.418094 12.557923 11.235814 10.695793 9.371436 20 H 11.355015 10.845567 9.564782 8.661517 7.389489 21 H 8.975094 8.559179 7.306086 6.303464 5.076060 22 H 6.783794 6.286584 4.998849 4.022180 2.735864 23 H 7.155867 6.129487 4.811573 4.585398 3.435903 24 C 4.807733 3.622818 2.411169 2.776881 2.393134 25 C 3.656995 2.344258 1.397545 2.412358 2.772742 26 H 3.965316 2.539727 2.143260 3.389296 3.855957 27 H 5.756056 4.477770 3.388325 3.861410 3.380053 28 H 4.858276 4.566053 3.383216 2.130144 1.083004 29 H 2.540026 2.732049 2.162428 1.080928 2.138079 30 H 1.087300 2.018580 3.267983 3.896544 5.280492 31 H 1.092807 2.087803 2.722031 2.827651 4.155851 32 H 1.092812 2.087933 2.718767 2.815194 4.144135 33 O 7.103291 6.316976 5.017902 4.465453 3.272553 34 H 6.470599 5.662629 4.432815 4.015610 3.034541 6 7 8 9 10 6 C 0.000000 7 C 1.484959 0.000000 8 C 2.523964 1.428733 0.000000 9 C 3.818388 2.506536 1.392792 0.000000 10 C 4.958495 3.803382 2.454686 1.439966 0.000000 11 C 6.211675 4.961330 3.713698 2.458248 1.364386 12 C 6.602639 5.221855 4.239432 2.847564 2.409532 13 C 5.826991 4.392572 3.743319 2.453494 2.790918 14 C 4.470566 3.028083 2.503213 1.439833 2.438373 15 H 4.139901 2.734576 2.761927 2.184935 3.428484 16 H 6.483953 5.054687 4.628371 3.435188 3.871926 17 N 7.978622 6.588857 5.631172 4.239422 3.680293 18 O 8.791462 7.427910 6.336493 4.976823 4.119386 19 O 8.518624 7.111530 6.342397 4.971154 4.684721 20 H 7.081786 5.907810 4.583961 3.439698 2.130368 21 H 5.009567 4.093174 2.664551 2.174876 1.084437 22 H 2.723286 2.161661 1.084240 2.114109 2.615979 23 H 2.149841 1.083760 2.142132 2.743922 4.163970 24 C 1.402333 2.497043 3.710715 4.857886 6.086050 25 C 2.432979 3.781493 4.885753 6.113534 7.251252 26 H 3.416614 4.649318 5.811823 6.964167 8.145489 27 H 2.152863 2.692251 3.976848 4.897220 6.223079 28 H 2.152613 2.759343 2.822835 4.157153 4.802444 29 H 3.404001 4.668162 5.070733 6.442420 7.097172 30 H 6.042616 7.521050 8.247524 9.611108 10.409049 31 H 5.121324 6.533773 7.210636 8.601920 9.375287 32 H 5.118904 6.527458 7.009200 8.349855 8.991919 33 O 2.553344 1.777876 2.590072 3.357211 4.580325 34 H 2.383677 2.188146 3.264885 4.209485 5.442696 11 12 13 14 15 11 C 0.000000 12 C 1.415996 0.000000 13 C 2.441186 1.414789 0.000000 14 C 2.800457 2.415207 1.365781 0.000000 15 H 3.882220 3.388319 2.110346 1.082154 0.000000 16 H 3.416073 2.156460 1.081322 2.129180 2.433366 17 N 2.438417 1.391886 2.434130 3.682195 4.542728 18 O 2.770359 2.284696 3.536149 4.670946 5.602360 19 O 3.564661 2.286337 2.738408 4.097432 4.742872 20 H 1.080956 2.159368 3.416995 3.881212 4.962869 21 H 2.117487 3.390954 3.875339 3.423712 4.332813 22 H 3.978069 4.801825 4.566989 3.448139 3.829336 23 H 5.128262 5.100101 4.046568 2.729888 2.108173 24 C 7.259278 7.486369 6.561387 5.239111 4.698997 25 C 8.473700 8.789737 7.914955 6.594282 6.082002 26 H 9.317749 9.537611 8.588998 7.306060 6.703955 27 H 7.269077 7.292867 6.231952 4.979023 4.281589 28 H 6.162598 6.946770 6.546281 5.285468 5.326608 29 H 8.459963 9.251724 8.795588 7.494658 7.391875 30 H 11.745358 12.408074 11.788818 10.460362 10.147865 31 H 10.735435 11.441570 10.856673 9.514337 9.243406 32 H 10.327238 11.107714 10.634798 9.345912 9.189641 33 O 5.621449 5.766829 4.870447 3.617012 3.177297 34 H 6.536851 6.699853 5.766161 4.485877 3.946167 16 17 18 19 20 16 H 0.000000 17 N 2.651915 0.000000 18 O 3.842541 1.258858 0.000000 19 O 2.443578 1.259576 2.194055 0.000000 20 H 4.302820 2.661532 2.508267 3.892951 0.000000 21 H 4.956361 4.553208 4.790158 5.637728 2.447224 22 H 5.531511 6.168789 6.717981 7.013184 4.658692 23 H 4.516636 6.396623 7.368217 6.734871 6.152800 24 C 7.065243 8.818262 9.740019 9.207350 8.174923 25 C 8.435286 10.129350 11.024563 10.542623 9.336896 26 H 9.017429 10.842186 11.797089 11.162743 10.206382 27 H 6.589521 8.561679 9.575840 8.808384 8.246573 28 H 7.410614 8.325676 8.871965 9.126421 6.804816 29 H 9.609371 10.632580 11.208161 11.391504 9.059142 30 H 12.473174 13.781475 14.483264 14.398378 12.394443 31 H 11.581098 12.830718 13.466934 13.514186 11.376546 32 H 11.412056 12.469536 13.090554 13.174749 10.896178 33 O 5.397772 7.065098 7.832746 7.561994 6.562995 34 H 6.249434 8.004818 8.790733 8.470999 7.470727 21 22 23 24 25 21 H 0.000000 22 H 2.361428 0.000000 23 H 4.676973 3.074058 0.000000 24 C 6.231794 4.029216 2.607244 0.000000 25 C 7.265354 4.992417 3.991325 1.385310 0.000000 26 H 8.219944 5.995459 4.668429 2.152905 1.083261 27 H 6.543180 4.531350 2.341804 1.084576 2.134272 28 H 4.420128 2.221919 3.810702 3.382748 3.855575 29 H 6.634671 4.491421 5.533860 3.857608 3.400423 30 H 10.026813 7.842262 8.078939 5.626822 4.362232 31 H 8.964589 6.760144 7.226254 5.032534 4.020438 32 H 8.510769 6.455531 7.225567 5.037265 4.024083 33 O 4.908295 3.218856 2.125937 3.430754 4.583233 34 H 5.690528 3.760441 2.516955 3.029491 4.013899 26 27 28 29 30 26 H 0.000000 27 H 2.468961 0.000000 28 H 4.938723 4.286981 0.000000 29 H 4.292276 4.942170 2.433155 0.000000 30 H 4.432828 6.496149 5.943098 3.620205 0.000000 31 H 4.453343 6.019313 4.658913 2.345569 1.780137 32 H 4.460632 6.027492 4.644224 2.326346 1.780116 33 O 5.411059 3.582398 3.313301 5.208079 8.085513 34 H 4.800942 3.270786 3.282084 4.781769 7.410684 31 32 33 34 31 H 0.000000 32 H 1.785480 0.000000 33 O 6.848613 7.273879 0.000000 34 H 6.174496 6.760858 0.967013 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.928680 1.191127 -0.317513 2 8 0 -6.214896 0.018782 -0.711271 3 6 0 -4.889177 -0.066468 -0.404713 4 6 0 -4.167774 0.924608 0.266149 5 6 0 -2.814525 0.737207 0.526316 6 6 0 -2.147256 -0.430064 0.145783 7 6 0 -0.701736 -0.651384 0.403837 8 6 0 0.218434 0.436421 0.297801 9 6 0 1.598112 0.313082 0.152376 10 6 0 2.423808 1.489902 0.069795 11 6 0 3.775835 1.424861 -0.101496 12 6 0 4.418477 0.167983 -0.212464 13 6 0 3.644402 -1.012708 -0.120781 14 6 0 2.292798 -0.944940 0.063430 15 1 0 1.735047 -1.867553 0.157001 16 1 0 4.142529 -1.970527 -0.181672 17 7 0 5.795569 0.091629 -0.399899 18 8 0 6.518323 1.044464 -0.006889 19 8 0 6.301709 -0.996616 -0.782098 20 1 0 4.368472 2.326339 -0.169207 21 1 0 1.944484 2.460159 0.139464 22 1 0 -0.179726 1.444650 0.320609 23 1 0 -0.354321 -1.611680 0.040974 24 6 0 -2.892511 -1.413137 -0.521075 25 6 0 -4.238130 -1.238226 -0.799999 26 1 0 -4.802594 -2.002104 -1.320888 27 1 0 -2.404922 -2.330673 -0.832027 28 1 0 -2.277862 1.519992 1.047984 29 1 0 -4.645788 1.839036 0.588218 30 1 0 -7.950117 1.048951 -0.662006 31 1 0 -6.923638 1.309452 0.768857 32 1 0 -6.507622 2.084787 -0.784760 33 8 0 -0.687679 -1.190519 2.097938 34 1 0 -1.605042 -1.470710 2.220627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966589 0.0998327 0.0971126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1375.9429714694 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.75D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.026228 -0.000079 0.000286 Ang= 3.01 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= 21918627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1720 64. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2643 583. Error on total polarization charges = 0.02492 SCF Done: E(RB3LYP) = -935.956135178 A.U. after 15 cycles NFock= 15 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 0.000361067 -0.000129467 -0.000436626 2 8 -0.000193268 -0.000051676 0.000357641 3 6 0.000510587 0.000176861 -0.000282839 4 6 -0.000490203 0.000101187 -0.000160759 5 6 0.000744454 0.000452516 0.000363497 6 6 -0.002851703 -0.006704494 0.000330717 7 6 0.004701480 0.035589974 0.002320754 8 6 0.005853846 -0.008652022 0.000846670 9 6 -0.005090709 0.000861761 -0.002834862 10 6 0.002054028 -0.001766454 0.000177163 11 6 -0.000237102 0.002886402 -0.001004334 12 6 -0.001376119 -0.005591813 0.000607336 13 6 -0.004004350 -0.003868992 0.000032857 14 6 0.001577803 0.001007658 0.001347909 15 1 0.000511020 0.000647663 -0.000091075 16 1 -0.000058513 -0.000325170 -0.000003295 17 7 -0.000105488 0.026854292 -0.002203227 18 8 0.003498525 -0.013772601 -0.001264078 19 8 0.000754978 -0.006236902 0.004216231 20 1 0.000476086 -0.000040345 -0.000235561 21 1 -0.000411776 -0.000273149 -0.000020974 22 1 0.000411185 0.001857315 -0.000447087 23 1 -0.002279802 -0.007062314 -0.000490416 24 6 0.000083455 0.000041156 -0.000041845 25 6 -0.000310986 0.000563790 -0.000134568 26 1 0.000041716 0.000006899 0.000084748 27 1 0.000036997 -0.000152037 -0.000082303 28 1 0.000001460 0.000118335 -0.000048567 29 1 0.000085311 -0.000093099 0.000155440 30 1 -0.000009624 0.000002059 0.000273365 31 1 -0.000039884 0.000036879 0.000086565 32 1 -0.000166487 -0.000041651 0.000013968 33 8 -0.005106008 -0.017479490 -0.002047037 34 1 0.001028024 0.001036930 0.000614593 ------------------------------------------------------------------- Cartesian Forces: Max 0.035589974 RMS 0.005393113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016925869 RMS 0.002429313 Search for a saddle point. Step number 4 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01556 0.00336 0.01083 0.01331 0.01675 Eigenvalues --- 0.01693 0.01800 0.01873 0.01992 0.02004 Eigenvalues --- 0.02013 0.02023 0.02034 0.02089 0.02112 Eigenvalues --- 0.02146 0.02150 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02187 0.02192 0.02218 0.02294 Eigenvalues --- 0.02298 0.03611 0.06078 0.07289 0.10044 Eigenvalues --- 0.10603 0.10709 0.11272 0.15984 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.18437 0.19712 0.21999 0.22001 Eigenvalues --- 0.22004 0.22932 0.22960 0.23996 0.24005 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25056 0.25175 0.34437 0.34442 0.34971 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35739 0.35784 0.35789 0.35801 Eigenvalues --- 0.35876 0.38442 0.39443 0.41381 0.41908 Eigenvalues --- 0.42302 0.42622 0.43044 0.43694 0.44389 Eigenvalues --- 0.44847 0.45539 0.45843 0.46552 0.47885 Eigenvalues --- 0.48594 0.51418 0.52156 0.54011 0.79540 Eigenvalues --- 0.80495 Eigenvectors required to have negative eigenvalues: R16 D39 D40 D38 D65 1 0.57704 0.28576 0.28546 0.27619 0.27096 D67 D66 D68 D26 A25 1 0.27008 0.23002 0.22914 -0.14806 -0.14786 RFO step: Lambda0=1.238194768D-02 Lambda=-7.99243034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.04778840 RMS(Int)= 0.03719448 Iteration 2 RMS(Cart)= 0.02817172 RMS(Int)= 0.01028555 Iteration 3 RMS(Cart)= 0.01031597 RMS(Int)= 0.00053423 Iteration 4 RMS(Cart)= 0.00040048 RMS(Int)= 0.00033867 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69836 0.00005 0.00000 -0.00181 -0.00181 2.69654 R2 2.05470 -0.00006 0.00000 -0.00026 -0.00026 2.05444 R3 2.06511 -0.00002 0.00000 0.00021 0.00021 2.06532 R4 2.06511 -0.00005 0.00000 0.00014 0.00014 2.06526 R5 2.57639 -0.00009 0.00000 0.00027 0.00027 2.57666 R6 2.64069 -0.00011 0.00000 0.00155 0.00155 2.64224 R7 2.64098 -0.00008 0.00000 -0.00055 -0.00055 2.64042 R8 2.62807 0.00031 0.00000 -0.00046 -0.00046 2.62761 R9 2.04266 -0.00015 0.00000 -0.00067 -0.00067 2.04199 R10 2.64060 -0.00023 0.00000 0.00115 0.00115 2.64175 R11 2.04658 0.00003 0.00000 -0.00014 -0.00014 2.04644 R12 2.80617 0.00157 0.00000 -0.01401 -0.01401 2.79216 R13 2.65003 -0.00023 0.00000 0.00106 0.00106 2.65108 R14 2.69991 0.00671 0.00000 -0.03398 -0.03398 2.66593 R15 2.04801 -0.00010 0.00000 -0.00317 -0.00317 2.04484 R16 3.35970 -0.01693 0.00000 0.26995 0.26995 3.62965 R17 2.63200 -0.00269 0.00000 0.02071 0.02071 2.65270 R18 2.04892 -0.00010 0.00000 0.00001 0.00001 2.04893 R19 2.72114 0.00157 0.00000 -0.01051 -0.01051 2.71063 R20 2.72089 0.00161 0.00000 -0.00982 -0.00982 2.71107 R21 2.57832 -0.00052 0.00000 0.00617 0.00617 2.58448 R22 2.04929 0.00009 0.00000 -0.00031 -0.00031 2.04898 R23 2.67584 0.00078 0.00000 -0.00968 -0.00967 2.66617 R24 2.04271 0.00047 0.00000 0.00056 0.00056 2.04327 R25 2.67356 0.00072 0.00000 -0.00812 -0.00812 2.66544 R26 2.63028 0.00144 0.00000 0.02495 0.02495 2.65523 R27 2.58095 -0.00017 0.00000 0.00479 0.00479 2.58575 R28 2.04340 -0.00008 0.00000 0.00017 0.00017 2.04357 R29 2.04497 -0.00005 0.00000 -0.00090 -0.00090 2.04408 R30 2.37890 0.00598 0.00000 -0.00425 -0.00425 2.37465 R31 2.38025 0.00407 0.00000 -0.00344 -0.00344 2.37681 R32 2.61786 -0.00012 0.00000 -0.00146 -0.00146 2.61639 R33 2.04955 -0.00008 0.00000 -0.00019 -0.00019 2.04936 R34 2.04707 0.00000 0.00000 0.00053 0.00053 2.04759 R35 1.82739 -0.00059 0.00000 -0.00023 -0.00023 1.82716 A1 1.84926 -0.00047 0.00000 -0.00452 -0.00452 1.84474 A2 1.93984 -0.00002 0.00000 0.00171 0.00171 1.94155 A3 1.94002 0.00012 0.00000 0.00242 0.00241 1.94243 A4 1.91077 0.00013 0.00000 -0.00016 -0.00016 1.91061 A5 1.91073 0.00005 0.00000 -0.00049 -0.00049 1.91023 A6 1.91211 0.00018 0.00000 0.00084 0.00083 1.91294 A7 2.06623 0.00025 0.00000 0.00414 0.00414 2.07036 A8 2.17195 0.00043 0.00000 0.00495 0.00495 2.17690 A9 2.02842 -0.00058 0.00000 -0.00378 -0.00378 2.02464 A10 2.08282 0.00015 0.00000 -0.00117 -0.00117 2.08165 A11 2.09045 -0.00008 0.00000 0.00081 0.00081 2.09126 A12 2.11149 0.00013 0.00000 0.00035 0.00035 2.11183 A13 2.08124 -0.00006 0.00000 -0.00116 -0.00116 2.08008 A14 2.12502 -0.00023 0.00000 0.00023 0.00023 2.12524 A15 2.06564 0.00007 0.00000 0.00020 0.00020 2.06585 A16 2.09247 0.00016 0.00000 -0.00044 -0.00044 2.09203 A17 2.14364 -0.00047 0.00000 0.00282 0.00281 2.14645 A18 2.05029 0.00028 0.00000 -0.00181 -0.00181 2.04847 A19 2.08918 0.00020 0.00000 -0.00109 -0.00109 2.08809 A20 2.09505 -0.00194 0.00000 0.02116 0.02002 2.11507 A21 1.96701 -0.00080 0.00000 0.01480 0.01263 1.97964 A22 1.79106 0.00270 0.00000 -0.03515 -0.03486 1.75619 A23 2.03011 -0.00058 0.00000 0.02217 0.02077 2.05088 A24 1.87184 -0.00007 0.00000 0.00207 0.00252 1.87436 A25 1.61862 0.00285 0.00000 -0.06229 -0.06206 1.55656 A26 2.18745 0.00034 0.00000 0.00476 0.00476 2.19220 A27 2.06001 -0.00073 0.00000 0.00188 0.00188 2.06189 A28 2.03567 0.00040 0.00000 -0.00660 -0.00660 2.02907 A29 2.09628 0.00025 0.00000 -0.00302 -0.00301 2.09326 A30 2.16731 0.00087 0.00000 -0.00069 -0.00068 2.16662 A31 2.01957 -0.00112 0.00000 0.00372 0.00370 2.02326 A32 2.13703 0.00023 0.00000 -0.00094 -0.00095 2.13608 A33 2.06471 -0.00035 0.00000 0.00191 0.00192 2.06663 A34 2.08141 0.00012 0.00000 -0.00096 -0.00096 2.08046 A35 2.09657 0.00091 0.00000 -0.00365 -0.00367 2.09290 A36 2.10760 -0.00045 0.00000 0.00165 0.00165 2.10925 A37 2.07890 -0.00046 0.00000 0.00187 0.00186 2.08076 A38 2.07987 -0.00101 0.00000 0.00526 0.00525 2.08512 A39 2.10397 -0.00084 0.00000 -0.00260 -0.00259 2.10137 A40 2.09932 0.00185 0.00000 -0.00265 -0.00264 2.09668 A41 2.10457 0.00054 0.00000 -0.00308 -0.00311 2.10146 A42 2.07547 -0.00039 0.00000 0.00206 0.00205 2.07753 A43 2.10300 -0.00016 0.00000 0.00085 0.00084 2.10383 A44 2.12840 0.00044 0.00000 -0.00150 -0.00152 2.12688 A45 2.08392 -0.00010 0.00000 0.00134 0.00135 2.08527 A46 2.07079 -0.00035 0.00000 0.00018 0.00019 2.07098 A47 2.07655 0.00445 0.00000 0.01444 0.01267 2.08923 A48 2.07810 0.00336 0.00000 0.00915 0.00739 2.08548 A49 2.11528 -0.00474 0.00000 -0.00692 -0.00869 2.10659 A50 2.12169 -0.00003 0.00000 0.00156 0.00156 2.12325 A51 2.08344 -0.00002 0.00000 -0.00041 -0.00041 2.08302 A52 2.07804 0.00005 0.00000 -0.00114 -0.00114 2.07690 A53 2.09603 -0.00009 0.00000 0.00040 0.00040 2.09643 A54 2.07659 0.00015 0.00000 -0.00067 -0.00067 2.07592 A55 2.11056 -0.00005 0.00000 0.00027 0.00027 2.11082 A56 1.77344 0.00259 0.00000 -0.01719 -0.01719 1.75625 D1 3.13727 0.00007 0.00000 0.00159 0.00159 3.13886 D2 -1.07170 -0.00007 0.00000 -0.00038 -0.00039 -1.07208 D3 1.06300 0.00023 0.00000 0.00359 0.00359 1.06659 D4 -0.00804 0.00015 0.00000 0.00074 0.00074 -0.00730 D5 3.13138 0.00020 0.00000 0.00058 0.00057 3.13195 D6 -3.13870 0.00003 0.00000 -0.00017 -0.00017 -3.13887 D7 0.00309 0.00007 0.00000 0.00250 0.00250 0.00559 D8 0.00513 -0.00002 0.00000 0.00000 0.00001 0.00514 D9 -3.13626 0.00002 0.00000 0.00267 0.00267 -3.13359 D10 -3.13395 -0.00020 0.00000 -0.00068 -0.00068 -3.13462 D11 0.00352 -0.00006 0.00000 -0.00032 -0.00033 0.00320 D12 0.00559 -0.00015 0.00000 -0.00083 -0.00083 0.00476 D13 -3.14013 -0.00001 0.00000 -0.00048 -0.00048 -3.14061 D14 -0.01141 0.00016 0.00000 0.00287 0.00288 -0.00854 D15 -3.14122 0.00019 0.00000 0.00372 0.00372 -3.13750 D16 3.12999 0.00012 0.00000 0.00025 0.00026 3.13024 D17 0.00018 0.00015 0.00000 0.00110 0.00110 0.00128 D18 3.13465 0.00030 0.00000 -0.01137 -0.01138 3.12327 D19 0.00662 -0.00013 0.00000 -0.00474 -0.00474 0.00188 D20 -0.01891 0.00028 0.00000 -0.01223 -0.01223 -0.03114 D21 3.13625 -0.00015 0.00000 -0.00560 -0.00560 3.13066 D22 -0.64904 -0.00224 0.00000 0.04802 0.04826 -0.60078 D23 3.14102 0.00287 0.00000 -0.04632 -0.04651 3.09451 D24 1.42292 -0.00132 0.00000 0.03531 0.03526 1.45819 D25 2.47869 -0.00180 0.00000 0.04124 0.04147 2.52017 D26 -0.01443 0.00330 0.00000 -0.05310 -0.05330 -0.06773 D27 -1.73253 -0.00089 0.00000 0.02853 0.02848 -1.70405 D28 0.00438 -0.00005 0.00000 0.00389 0.00389 0.00827 D29 3.13969 0.00007 0.00000 0.00410 0.00410 -3.13940 D30 -3.12409 -0.00046 0.00000 0.01027 0.01026 -3.11382 D31 0.01122 -0.00034 0.00000 0.01048 0.01048 0.02170 D32 -2.81911 0.00258 0.00000 -0.05575 -0.05602 -2.87513 D33 0.31039 0.00294 0.00000 -0.05146 -0.05172 0.25866 D34 -0.34831 -0.00281 0.00000 0.03925 0.03958 -0.30873 D35 2.78119 -0.00245 0.00000 0.04354 0.04388 2.82507 D36 1.43346 0.00030 0.00000 -0.02450 -0.02457 1.40889 D37 -1.72023 0.00067 0.00000 -0.02021 -0.02027 -1.74050 D38 0.33670 0.00061 0.00000 0.46666 0.46738 0.80408 D39 2.55931 -0.00017 0.00000 0.47273 0.47265 3.03196 D40 -1.65288 0.00028 0.00000 0.47326 0.47262 -1.18026 D41 -3.13032 -0.00066 0.00000 -0.00988 -0.00989 -3.14021 D42 0.02084 -0.00089 0.00000 -0.00962 -0.00963 0.01122 D43 0.02322 -0.00101 0.00000 -0.01417 -0.01416 0.00905 D44 -3.10880 -0.00124 0.00000 -0.01391 -0.01390 -3.12271 D45 -3.11656 -0.00050 0.00000 -0.00573 -0.00573 -3.12229 D46 0.01650 -0.00036 0.00000 -0.00425 -0.00425 0.01226 D47 0.01624 -0.00028 0.00000 -0.00599 -0.00599 0.01025 D48 -3.13388 -0.00014 0.00000 -0.00451 -0.00451 -3.13838 D49 3.10516 -0.00000 0.00000 -0.00776 -0.00776 3.09740 D50 -0.05020 -0.00007 0.00000 -0.00546 -0.00546 -0.05566 D51 -0.02724 -0.00023 0.00000 -0.00748 -0.00748 -0.03472 D52 3.10059 -0.00030 0.00000 -0.00518 -0.00518 3.09541 D53 0.00596 0.00023 0.00000 0.01209 0.01209 0.01805 D54 3.13148 0.00031 0.00000 0.00312 0.00313 3.13461 D55 -3.12703 0.00010 0.00000 0.01058 0.01058 -3.11645 D56 -0.00150 0.00018 0.00000 0.00161 0.00162 0.00012 D57 -0.01845 0.00030 0.00000 -0.00496 -0.00495 -0.02339 D58 3.13106 -0.00009 0.00000 -0.00784 -0.00783 3.12323 D59 3.13895 0.00023 0.00000 0.00386 0.00387 -3.14037 D60 0.00527 -0.00017 0.00000 0.00098 0.00098 0.00625 D61 0.00762 -0.00080 0.00000 -0.00822 -0.00821 -0.00060 D62 -3.11558 -0.00023 0.00000 0.00218 0.00219 -3.11339 D63 3.14132 -0.00042 0.00000 -0.00535 -0.00534 3.13598 D64 0.01812 0.00015 0.00000 0.00505 0.00506 0.02318 D65 0.43887 -0.01304 0.00000 -0.01872 -0.01877 0.42010 D66 -2.87483 0.00619 0.00000 0.08780 0.08785 -2.78698 D67 -2.69472 -0.01343 0.00000 -0.02167 -0.02171 -2.71643 D68 0.27477 0.00580 0.00000 0.08486 0.08491 0.35968 D69 0.01589 0.00077 0.00000 0.01452 0.01452 0.03041 D70 -3.11204 0.00084 0.00000 0.01222 0.01222 -3.09981 D71 3.13880 0.00019 0.00000 0.00396 0.00397 -3.14042 D72 0.01087 0.00026 0.00000 0.00167 0.00168 0.01255 D73 -0.01049 0.00019 0.00000 -0.00118 -0.00119 -0.01168 D74 3.13531 0.00004 0.00000 -0.00154 -0.00155 3.13376 D75 3.13737 0.00007 0.00000 -0.00140 -0.00140 3.13597 D76 -0.00002 -0.00008 0.00000 -0.00176 -0.00176 -0.00178 Item Value Threshold Converged? Maximum Force 0.016926 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.804349 0.001800 NO RMS Displacement 0.075423 0.001200 NO Predicted change in Energy= 3.400027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019265 0.017172 -0.002889 2 8 0 -0.002732 0.024572 1.423946 3 6 0 1.201541 0.013171 2.063285 4 6 0 2.443651 -0.013906 1.421856 5 6 0 3.611444 -0.026659 2.176516 6 6 0 3.584926 -0.002984 3.574018 7 6 0 4.807878 -0.038423 4.402434 8 6 0 5.942547 -0.773156 3.998814 9 6 0 7.024120 -1.124176 4.821915 10 6 0 8.120301 -1.875369 4.281903 11 6 0 9.188329 -2.262981 5.043175 12 6 0 9.226543 -1.942726 6.416692 13 6 0 8.171717 -1.198765 6.985334 14 6 0 7.118765 -0.788867 6.213603 15 1 0 6.344733 -0.186564 6.669821 16 1 0 8.220934 -0.934584 8.032822 17 7 0 10.308285 -2.354917 7.213062 18 8 0 11.420306 -2.592470 6.678229 19 8 0 10.170880 -2.413215 8.461929 20 1 0 9.998503 -2.834435 4.611712 21 1 0 8.091717 -2.147974 3.232848 22 1 0 5.994938 -1.108296 2.968994 23 1 0 4.610630 0.033412 5.463962 24 6 0 2.327298 0.032099 4.194700 25 6 0 1.154036 0.033305 3.459584 26 1 0 0.188624 0.053317 3.951154 27 1 0 2.269331 0.053257 5.277420 28 1 0 4.560592 -0.043735 1.655401 29 1 0 2.513088 -0.022520 0.343548 30 1 0 -1.069177 0.025718 -0.284898 31 1 0 0.474298 0.903602 -0.409222 32 1 0 0.457045 -0.882451 -0.400648 33 8 0 5.294529 1.819616 4.394997 34 1 0 4.438205 2.228940 4.579504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426950 0.000000 3 C 2.399887 1.363510 0.000000 4 C 2.845491 2.446687 1.398214 0.000000 5 C 4.234829 3.692053 2.412890 1.390473 0.000000 6 C 5.077880 4.182686 2.821896 2.436069 1.397954 7 C 6.535386 5.658386 4.298831 3.804474 2.527114 8 C 7.223672 6.527837 5.180899 4.411286 3.051568 9 C 8.613401 7.889390 6.542631 5.811523 4.455226 10 C 9.391149 8.818241 7.507203 6.623388 5.308500 11 C 10.744378 10.139395 8.823231 7.978908 6.657366 12 C 11.425287 10.676015 9.336934 8.641548 7.292444 13 C 10.835403 9.962290 8.618510 8.072604 6.730131 14 C 9.499787 8.620802 7.271997 6.739295 5.401882 15 H 9.223179 8.237360 6.907423 6.541360 5.261770 16 H 11.548999 10.593674 9.263126 8.827770 7.507866 17 N 12.820103 12.062045 10.726641 10.043449 8.696854 18 O 13.502272 12.842983 11.511309 10.717219 9.371614 19 O 13.468444 12.608664 11.281801 10.725175 9.392990 20 H 11.392185 10.879361 9.591135 8.672160 7.389744 21 H 8.996993 8.573926 7.315255 6.303538 5.068399 22 H 6.802162 6.296239 5.005462 4.025291 2.734777 23 H 7.163983 6.132285 4.815278 4.586574 3.436463 24 C 4.808985 3.620246 2.410522 2.775666 2.392812 25 C 3.655902 2.341370 1.397253 2.411986 2.772853 26 H 3.959670 2.534606 2.142817 3.389250 3.856349 27 H 5.755053 4.473517 3.387100 3.860088 3.379831 28 H 4.871214 4.569701 3.384203 2.129994 1.082929 29 H 2.556248 2.738399 2.163082 1.080575 2.136861 30 H 1.087160 2.014312 3.266540 3.905706 5.288621 31 H 1.092918 2.088242 2.726727 2.841306 4.170505 32 H 1.092888 2.088834 2.725321 2.832400 4.162257 33 O 7.129279 6.333270 5.045065 4.508756 3.341132 34 H 6.764561 5.876965 4.660149 4.356530 3.397884 6 7 8 9 10 6 C 0.000000 7 C 1.477546 0.000000 8 C 2.516345 1.410750 0.000000 9 C 3.826536 2.503308 1.403749 0.000000 10 C 4.957475 3.789597 2.457158 1.434405 0.000000 11 C 6.218050 4.954549 3.720937 2.455532 1.367649 12 C 6.608422 5.216148 4.242483 2.839719 2.405334 13 C 5.840003 4.396951 3.750953 2.450087 2.787289 14 C 4.480295 3.030462 2.507793 1.434637 2.432082 15 H 4.151413 2.743157 2.764077 2.180696 3.421528 16 H 6.499338 5.062783 4.635767 3.431943 3.868411 17 N 7.998612 6.596988 5.647392 4.244768 3.689029 18 O 8.816732 7.444905 6.363570 4.992819 4.140851 19 O 8.548432 7.133086 6.363018 4.981307 4.686872 20 H 7.087165 5.899497 4.590784 3.437460 2.134531 21 H 5.002855 4.074523 2.663788 2.170959 1.084272 22 H 2.719546 2.146740 1.084248 2.119619 2.613292 23 H 2.150647 1.082085 2.138039 2.752665 4.166353 24 C 1.402892 2.490262 3.709020 4.877551 6.099584 25 C 2.433853 3.774212 4.885794 6.136252 7.269670 26 H 3.417640 4.642152 5.813170 6.990616 8.169499 27 H 2.153029 2.686676 3.976218 4.919538 6.240554 28 H 2.152830 2.758146 2.816636 4.154893 4.787998 29 H 3.403697 4.662710 5.068097 6.451265 7.098206 30 H 6.045885 7.517644 8.255462 9.638633 10.436298 31 H 5.134599 6.543651 7.221083 8.624201 9.390990 32 H 5.133719 6.535421 7.032633 8.394049 9.035356 33 O 2.630327 1.920728 2.701732 3.440880 4.653031 34 H 2.592407 2.304116 3.407760 4.241356 5.521934 11 12 13 14 15 11 C 0.000000 12 C 1.410876 0.000000 13 C 2.436809 1.410492 0.000000 14 C 2.797500 2.411506 1.368318 0.000000 15 H 3.878598 3.384229 2.112338 1.081679 0.000000 16 H 3.411522 2.153945 1.081409 2.132034 2.436686 17 N 2.443597 1.405089 2.439973 3.691134 4.550452 18 O 2.786339 2.302861 3.548247 4.687442 5.616929 19 O 3.560317 2.301332 2.766201 4.124182 4.775879 20 H 1.081250 2.156159 3.412718 3.878568 4.959543 21 H 2.119686 3.386269 3.871505 3.417412 4.325721 22 H 3.979104 4.798558 4.569195 3.448552 3.829891 23 H 5.138658 5.110720 4.063764 2.743874 2.123581 24 C 7.284302 7.512440 6.592413 5.263850 4.723751 25 C 8.504738 8.821256 7.949639 6.621071 6.107152 26 H 9.356946 9.578467 8.631554 7.338583 6.733971 27 H 7.300162 7.326984 6.270781 5.010252 4.313375 28 H 6.149635 6.931605 6.540834 5.279837 5.324281 29 H 8.465519 9.254228 8.804372 7.500473 7.397982 30 H 11.783163 12.441380 11.821581 10.485059 10.167558 31 H 10.755939 11.458468 10.878864 9.532849 9.260849 32 H 10.381541 11.158153 10.684987 9.388055 9.227169 33 O 5.678857 5.805446 4.909042 3.665972 3.209753 34 H 6.554085 6.611069 5.610374 4.354635 3.720071 16 17 18 19 20 16 H 0.000000 17 N 2.654503 0.000000 18 O 3.849609 1.256610 0.000000 19 O 2.484506 1.257755 2.185128 0.000000 20 H 4.298044 2.663255 2.520033 3.877024 0.000000 21 H 4.952653 4.560494 4.811209 5.633521 2.451189 22 H 5.534220 6.178280 6.737642 7.022367 4.659035 23 H 4.535455 6.420805 7.398742 6.774228 6.162795 24 C 7.099338 8.860277 9.784635 9.258001 8.199897 25 C 8.473038 10.178039 11.074777 10.597754 9.368881 26 H 9.063882 10.901705 11.856973 11.228370 10.247398 27 H 6.632470 8.612247 9.628213 8.868994 8.277804 28 H 7.406971 8.322568 8.875840 9.133378 6.789599 29 H 9.619579 10.648728 11.228150 11.413383 9.063969 30 H 12.506511 13.832334 14.537099 14.449715 12.435868 31 H 11.604198 12.861745 13.500725 13.554420 11.397069 32 H 11.463163 12.537291 13.161601 13.238092 10.953237 33 O 5.420631 7.106756 7.887002 7.631225 6.620765 34 H 6.020160 7.899697 8.740731 8.335850 7.520354 21 22 23 24 25 21 H 0.000000 22 H 2.355214 0.000000 23 H 4.674856 3.073218 0.000000 24 C 6.237500 4.031680 2.612400 0.000000 25 C 7.276044 4.997827 3.995695 1.384536 0.000000 26 H 8.235322 6.002272 4.673662 2.152601 1.083541 27 H 6.551785 4.534114 2.348803 1.084477 2.132793 28 H 4.402841 2.217243 3.809671 3.382513 3.855599 29 H 6.632248 4.493902 5.533665 3.856018 3.399974 30 H 10.050943 7.859741 8.081439 5.621644 4.354754 31 H 8.977855 6.777725 7.236074 5.038773 4.023323 32 H 8.549389 6.486428 7.244634 5.044945 4.028126 33 O 4.991656 3.331175 2.191103 3.469841 4.605387 34 H 5.858244 4.019242 2.373255 3.070849 4.106191 26 27 28 29 30 26 H 0.000000 27 H 2.467452 0.000000 28 H 4.939029 4.286993 0.000000 29 H 4.292284 4.940471 2.431806 0.000000 30 H 4.418933 6.487355 5.955156 3.637292 0.000000 31 H 4.451682 6.023548 4.675245 2.362420 1.780015 32 H 4.459360 6.033273 4.665820 2.349600 1.779754 33 O 5.420985 3.612551 3.393542 5.248249 8.100385 34 H 4.815298 3.150349 3.705458 5.168991 7.671236 31 32 33 34 31 H 0.000000 32 H 1.786157 0.000000 33 O 6.866894 7.328071 0.000000 34 H 6.508185 7.094526 0.966892 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.953401 1.197161 -0.256178 2 8 0 -6.238823 0.032427 -0.667225 3 6 0 -4.906842 -0.049368 -0.387410 4 6 0 -4.169927 0.937449 0.274520 5 6 0 -2.811634 0.748689 0.504357 6 6 0 -2.151323 -0.414905 0.099001 7 6 0 -0.705295 -0.633902 0.309205 8 6 0 0.212587 0.435397 0.243590 9 6 0 1.605744 0.310447 0.125210 10 6 0 2.427657 1.484749 0.070516 11 6 0 3.786955 1.421819 -0.066637 12 6 0 4.425274 0.168872 -0.181722 13 6 0 3.653881 -1.010646 -0.125338 14 6 0 2.297275 -0.943648 0.040267 15 1 0 1.738087 -1.866221 0.118994 16 1 0 4.153246 -1.967818 -0.187802 17 7 0 5.818769 0.093167 -0.345172 18 8 0 6.544466 1.039626 0.050616 19 8 0 6.330374 -0.952381 -0.821657 20 1 0 4.382049 2.323455 -0.111554 21 1 0 1.946746 2.454438 0.134355 22 1 0 -0.176970 1.446601 0.279704 23 1 0 -0.364728 -1.605951 -0.022519 24 6 0 -2.913274 -1.393942 -0.555997 25 6 0 -4.264036 -1.217999 -0.803842 26 1 0 -4.839998 -1.978822 -1.317141 27 1 0 -2.433845 -2.310254 -0.882512 28 1 0 -2.264559 1.526484 1.022507 29 1 0 -4.640257 1.848703 0.615178 30 1 0 -7.978809 1.043781 -0.583180 31 1 0 -6.930957 1.312600 0.830394 32 1 0 -6.551430 2.096817 -0.728875 33 8 0 -0.704421 -1.281165 2.117587 34 1 0 -1.424563 -1.925071 2.076827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957076 0.0991763 0.0964215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1371.6245864816 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.94D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999909 -0.013477 -0.000143 0.000075 Ang= -1.54 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= 22227852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2653 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2055 533. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -935.951982831 A.U. after 16 cycles NFock= 16 Conv=0.51D-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 0.000174488 -0.000056114 -0.000621576 2 8 0.000149699 -0.000058979 0.000396114 3 6 0.000685273 0.000067104 0.000039305 4 6 -0.000920035 0.000161535 -0.000124531 5 6 0.000198302 -0.000020093 0.000323335 6 6 -0.001260491 -0.004412626 0.000185694 7 6 0.003269519 0.021493104 0.000677334 8 6 0.002558755 -0.004518528 0.001035910 9 6 -0.003239765 0.000619056 -0.001522051 10 6 0.001243822 -0.001044178 0.000064205 11 6 0.000728635 0.002159960 -0.000831247 12 6 0.002240321 -0.003048230 0.002113849 13 6 -0.002210888 -0.002526687 0.000703010 14 6 0.000878511 0.000446297 0.000505344 15 1 0.000117393 0.000328594 0.000000966 16 1 -0.000122647 -0.000343470 0.000123868 17 7 0.002446444 0.009708742 0.002150101 18 8 -0.002596963 -0.006248406 -0.002741062 19 8 -0.001549558 0.000379150 -0.001215373 20 1 0.000295256 0.000104351 -0.000243278 21 1 -0.000266943 -0.000201473 0.000018482 22 1 0.000400132 0.001570641 -0.000475803 23 1 -0.001203192 -0.005072789 0.000074699 24 6 0.000432668 0.000163448 0.000446880 25 6 -0.000498639 0.000526782 -0.000086927 26 1 0.000200446 0.000021797 0.000030697 27 1 0.000080495 -0.000198890 0.000098986 28 1 -0.000008004 0.000177172 -0.000053968 29 1 -0.000127139 -0.000101050 -0.000297335 30 1 -0.000049417 0.000018592 -0.000231655 31 1 0.000069645 -0.000018723 0.000175296 32 1 0.000029070 -0.000011261 0.000182687 33 8 -0.002253589 -0.010789043 -0.000676747 34 1 0.000108396 0.000724214 -0.000225210 ------------------------------------------------------------------- Cartesian Forces: Max 0.021493104 RMS 0.002961284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010269913 RMS 0.001330721 Search for a saddle point. Step number 5 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00605 0.00392 0.01082 0.01331 0.01675 Eigenvalues --- 0.01693 0.01800 0.01873 0.01979 0.02002 Eigenvalues --- 0.02006 0.02014 0.02034 0.02088 0.02112 Eigenvalues --- 0.02146 0.02149 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02187 0.02188 0.02218 0.02287 Eigenvalues --- 0.02295 0.03487 0.05995 0.07296 0.10043 Eigenvalues --- 0.10603 0.10712 0.11929 0.15982 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16060 0.18437 0.19731 0.22000 0.22001 Eigenvalues --- 0.22010 0.22932 0.22959 0.23997 0.24005 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25003 Eigenvalues --- 0.25128 0.25471 0.34437 0.34442 0.34970 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35739 0.35786 0.35789 0.35801 Eigenvalues --- 0.35877 0.38444 0.39443 0.41384 0.41908 Eigenvalues --- 0.42305 0.42628 0.43044 0.43748 0.44405 Eigenvalues --- 0.44859 0.45543 0.45845 0.46555 0.47886 Eigenvalues --- 0.48594 0.51418 0.52156 0.54011 0.79556 Eigenvalues --- 0.80497 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 D66 1 -0.51693 -0.37393 -0.37193 -0.37112 -0.22756 D68 D65 D67 A25 D33 1 -0.22730 -0.18432 -0.18405 0.13124 0.12367 RFO step: Lambda0=7.848427513D-03 Lambda=-6.06968836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05629722 RMS(Int)= 0.05031969 Iteration 2 RMS(Cart)= 0.02780078 RMS(Int)= 0.02357497 Iteration 3 RMS(Cart)= 0.02419739 RMS(Int)= 0.00216125 Iteration 4 RMS(Cart)= 0.00205657 RMS(Int)= 0.00017764 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00017762 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69654 0.00048 0.00000 0.00051 0.00051 2.69706 R2 2.05444 0.00011 0.00000 0.00058 0.00058 2.05501 R3 2.06532 -0.00005 0.00000 -0.00007 -0.00007 2.06525 R4 2.06526 -0.00005 0.00000 0.00003 0.00003 2.06529 R5 2.57666 -0.00028 0.00000 -0.00045 -0.00045 2.57621 R6 2.64224 -0.00080 0.00000 -0.00191 -0.00191 2.64034 R7 2.64042 0.00026 0.00000 0.00076 0.00076 2.64118 R8 2.62761 0.00015 0.00000 -0.00061 -0.00061 2.62700 R9 2.04199 0.00029 0.00000 0.00144 0.00144 2.04343 R10 2.64175 -0.00006 0.00000 0.00108 0.00108 2.64283 R11 2.04644 0.00002 0.00000 -0.00006 -0.00006 2.04637 R12 2.79216 0.00035 0.00000 -0.01448 -0.01448 2.77768 R13 2.65108 -0.00011 0.00000 0.00087 0.00087 2.65195 R14 2.66593 0.00220 0.00000 -0.03413 -0.03413 2.63180 R15 2.04484 -0.00005 0.00000 -0.00186 -0.00186 2.04298 R16 3.62965 -0.01027 0.00000 0.21756 0.21756 3.84721 R17 2.65270 -0.00216 0.00000 0.01414 0.01414 2.66684 R18 2.04893 -0.00001 0.00000 0.00027 0.00027 2.04921 R19 2.71063 0.00094 0.00000 -0.00867 -0.00868 2.70196 R20 2.71107 0.00085 0.00000 -0.00856 -0.00857 2.70251 R21 2.58448 -0.00046 0.00000 0.00438 0.00438 2.58886 R22 2.04898 0.00004 0.00000 -0.00029 -0.00029 2.04869 R23 2.66617 0.00046 0.00000 -0.00752 -0.00751 2.65865 R24 2.04327 0.00026 0.00000 0.00017 0.00017 2.04343 R25 2.66544 0.00029 0.00000 -0.00682 -0.00682 2.65862 R26 2.65523 -0.00346 0.00000 0.00419 0.00419 2.65942 R27 2.58575 -0.00015 0.00000 0.00382 0.00382 2.58957 R28 2.04357 0.00003 0.00000 0.00012 0.00012 2.04369 R29 2.04408 0.00010 0.00000 -0.00008 -0.00008 2.04400 R30 2.37465 0.00005 0.00000 -0.00983 -0.00983 2.36482 R31 2.37681 -0.00106 0.00000 -0.00929 -0.00929 2.36752 R32 2.61639 0.00039 0.00000 0.00077 0.00077 2.61716 R33 2.04936 0.00009 0.00000 0.00065 0.00065 2.05001 R34 2.04759 -0.00016 0.00000 -0.00042 -0.00042 2.04717 R35 1.82716 0.00016 0.00000 0.00192 0.00192 1.82908 A1 1.84474 0.00045 0.00000 0.00558 0.00558 1.85032 A2 1.94155 -0.00028 0.00000 -0.00212 -0.00212 1.93943 A3 1.94243 -0.00031 0.00000 -0.00312 -0.00312 1.93931 A4 1.91061 0.00003 0.00000 0.00038 0.00038 1.91099 A5 1.91023 0.00002 0.00000 0.00058 0.00058 1.91081 A6 1.91294 0.00011 0.00000 -0.00102 -0.00103 1.91191 A7 2.07036 -0.00142 0.00000 -0.00844 -0.00844 2.06192 A8 2.17690 -0.00124 0.00000 -0.00691 -0.00691 2.16999 A9 2.02464 0.00082 0.00000 0.00549 0.00549 2.03013 A10 2.08165 0.00042 0.00000 0.00143 0.00142 2.08307 A11 2.09126 -0.00015 0.00000 -0.00072 -0.00072 2.09054 A12 2.11183 -0.00008 0.00000 -0.00144 -0.00145 2.11039 A13 2.08008 0.00022 0.00000 0.00216 0.00216 2.08224 A14 2.12524 -0.00003 0.00000 0.00095 0.00094 2.12619 A15 2.06585 -0.00004 0.00000 -0.00065 -0.00065 2.06519 A16 2.09203 0.00007 0.00000 -0.00036 -0.00037 2.09165 A17 2.14645 -0.00001 0.00000 0.00426 0.00426 2.15071 A18 2.04847 0.00026 0.00000 -0.00067 -0.00068 2.04780 A19 2.08809 -0.00025 0.00000 -0.00365 -0.00365 2.08444 A20 2.11507 -0.00093 0.00000 0.01519 0.01424 2.12930 A21 1.97964 -0.00024 0.00000 0.01409 0.01267 1.99232 A22 1.75619 0.00172 0.00000 -0.03108 -0.03081 1.72538 A23 2.05088 -0.00055 0.00000 0.01356 0.01244 2.06333 A24 1.87436 -0.00053 0.00000 -0.00614 -0.00589 1.86846 A25 1.55656 0.00217 0.00000 -0.04286 -0.04263 1.51393 A26 2.19220 -0.00036 0.00000 -0.00030 -0.00031 2.19189 A27 2.06189 -0.00024 0.00000 0.00300 0.00299 2.06488 A28 2.02907 0.00060 0.00000 -0.00264 -0.00265 2.02642 A29 2.09326 0.00015 0.00000 -0.00269 -0.00269 2.09058 A30 2.16662 0.00018 0.00000 -0.00296 -0.00295 2.16367 A31 2.02326 -0.00033 0.00000 0.00563 0.00562 2.02888 A32 2.13608 -0.00002 0.00000 -0.00194 -0.00194 2.13414 A33 2.06663 -0.00013 0.00000 0.00208 0.00208 2.06871 A34 2.08046 0.00015 0.00000 -0.00016 -0.00015 2.08030 A35 2.09290 0.00019 0.00000 -0.00511 -0.00511 2.08779 A36 2.10925 -0.00018 0.00000 0.00141 0.00140 2.11065 A37 2.08076 -0.00001 0.00000 0.00388 0.00387 2.08463 A38 2.08512 0.00005 0.00000 0.00863 0.00864 2.09376 A39 2.10137 -0.00080 0.00000 -0.00498 -0.00498 2.09639 A40 2.09668 0.00074 0.00000 -0.00365 -0.00365 2.09303 A41 2.10146 -0.00012 0.00000 -0.00564 -0.00564 2.09582 A42 2.07753 -0.00001 0.00000 0.00333 0.00333 2.08085 A43 2.10383 0.00013 0.00000 0.00243 0.00243 2.10626 A44 2.12688 0.00022 0.00000 -0.00133 -0.00134 2.12554 A45 2.08527 -0.00006 0.00000 0.00095 0.00095 2.08621 A46 2.07098 -0.00015 0.00000 0.00034 0.00034 2.07132 A47 2.08923 -0.00170 0.00000 -0.01761 -0.01800 2.07123 A48 2.08548 -0.00096 0.00000 -0.01097 -0.01136 2.07412 A49 2.10659 0.00307 0.00000 0.03157 0.03118 2.13777 A50 2.12325 -0.00028 0.00000 -0.00018 -0.00018 2.12306 A51 2.08302 0.00005 0.00000 -0.00037 -0.00038 2.08265 A52 2.07690 0.00023 0.00000 0.00057 0.00057 2.07747 A53 2.09643 -0.00023 0.00000 -0.00074 -0.00075 2.09568 A54 2.07592 0.00024 0.00000 0.00080 0.00080 2.07672 A55 2.11082 -0.00001 0.00000 -0.00005 -0.00005 2.11078 A56 1.75625 0.00131 0.00000 -0.01711 -0.01711 1.73913 D1 3.13886 0.00004 0.00000 0.00082 0.00082 3.13968 D2 -1.07208 0.00019 0.00000 0.00349 0.00348 -1.06860 D3 1.06659 -0.00009 0.00000 -0.00154 -0.00154 1.06506 D4 -0.00730 0.00012 0.00000 0.00247 0.00247 -0.00482 D5 3.13195 0.00016 0.00000 0.00260 0.00260 3.13455 D6 -3.13887 0.00002 0.00000 -0.00038 -0.00038 -3.13925 D7 0.00559 0.00005 0.00000 0.00254 0.00253 0.00812 D8 0.00514 -0.00002 0.00000 -0.00051 -0.00051 0.00463 D9 -3.13359 0.00001 0.00000 0.00241 0.00240 -3.13119 D10 -3.13462 -0.00017 0.00000 -0.00354 -0.00354 -3.13816 D11 0.00320 -0.00004 0.00000 -0.00049 -0.00049 0.00271 D12 0.00476 -0.00013 0.00000 -0.00344 -0.00344 0.00132 D13 -3.14061 -0.00000 0.00000 -0.00039 -0.00039 -3.14099 D14 -0.00854 0.00012 0.00000 0.00338 0.00338 -0.00515 D15 -3.13750 0.00019 0.00000 0.00935 0.00935 -3.12815 D16 3.13024 0.00009 0.00000 0.00051 0.00051 3.13075 D17 0.00128 0.00016 0.00000 0.00648 0.00647 0.00776 D18 3.12327 0.00026 0.00000 -0.00599 -0.00600 3.11727 D19 0.00188 -0.00007 0.00000 -0.00221 -0.00221 -0.00032 D20 -0.03114 0.00018 0.00000 -0.01205 -0.01205 -0.04319 D21 3.13066 -0.00014 0.00000 -0.00826 -0.00826 3.12240 D22 -0.60078 -0.00120 0.00000 0.06717 0.06735 -0.53343 D23 3.09451 0.00209 0.00000 -0.01546 -0.01566 3.07884 D24 1.45819 -0.00104 0.00000 0.04299 0.04302 1.50121 D25 2.52017 -0.00087 0.00000 0.06334 0.06352 2.58369 D26 -0.06773 0.00243 0.00000 -0.01929 -0.01950 -0.08723 D27 -1.70405 -0.00070 0.00000 0.03916 0.03919 -1.66486 D28 0.00827 -0.00009 0.00000 -0.00184 -0.00184 0.00643 D29 -3.13940 0.00001 0.00000 0.00084 0.00084 -3.13855 D30 -3.11382 -0.00040 0.00000 0.00172 0.00171 -3.11211 D31 0.02170 -0.00030 0.00000 0.00440 0.00439 0.02609 D32 -2.87513 0.00158 0.00000 -0.05228 -0.05244 -2.92757 D33 0.25866 0.00189 0.00000 -0.04262 -0.04276 0.21590 D34 -0.30873 -0.00176 0.00000 0.03375 0.03389 -0.27484 D35 2.82507 -0.00144 0.00000 0.04342 0.04357 2.86863 D36 1.40889 0.00031 0.00000 -0.01561 -0.01561 1.39328 D37 -1.74050 0.00063 0.00000 -0.00595 -0.00593 -1.74644 D38 0.80408 0.00009 0.00000 0.57341 0.57372 1.37780 D39 3.03196 -0.00031 0.00000 0.57117 0.57117 -2.68005 D40 -1.18026 -0.00021 0.00000 0.56962 0.56931 -0.61095 D41 -3.14021 -0.00058 0.00000 -0.02170 -0.02170 3.12128 D42 0.01122 -0.00071 0.00000 -0.01943 -0.01944 -0.00823 D43 0.00905 -0.00089 0.00000 -0.03123 -0.03121 -0.02216 D44 -3.12271 -0.00101 0.00000 -0.02896 -0.02895 3.13152 D45 -3.12229 -0.00025 0.00000 -0.00140 -0.00139 -3.12368 D46 0.01226 -0.00023 0.00000 -0.00353 -0.00353 0.00873 D47 0.01025 -0.00014 0.00000 -0.00353 -0.00352 0.00673 D48 -3.13838 -0.00012 0.00000 -0.00567 -0.00566 3.13914 D49 3.09740 0.00013 0.00000 0.00424 0.00424 3.10164 D50 -0.05566 0.00003 0.00000 -0.00024 -0.00024 -0.05590 D51 -0.03472 0.00001 0.00000 0.00646 0.00647 -0.02825 D52 3.09541 -0.00010 0.00000 0.00199 0.00199 3.09740 D53 0.01805 0.00003 0.00000 -0.00303 -0.00302 0.01502 D54 3.13461 0.00022 0.00000 0.00558 0.00558 3.14019 D55 -3.11645 0.00001 0.00000 -0.00089 -0.00088 -3.11733 D56 0.00012 0.00020 0.00000 0.00772 0.00772 0.00784 D57 -0.02339 0.00020 0.00000 0.00687 0.00687 -0.01652 D58 3.12323 0.00009 0.00000 0.00674 0.00674 3.12996 D59 -3.14037 0.00002 0.00000 -0.00157 -0.00157 3.14125 D60 0.00625 -0.00009 0.00000 -0.00170 -0.00170 0.00455 D61 -0.00060 -0.00033 0.00000 -0.00391 -0.00392 -0.00451 D62 -3.11339 -0.00022 0.00000 -0.00862 -0.00863 -3.12202 D63 3.13598 -0.00022 0.00000 -0.00378 -0.00379 3.13219 D64 0.02318 -0.00011 0.00000 -0.00850 -0.00850 0.01468 D65 0.42010 -0.00710 0.00000 -0.09453 -0.09453 0.32557 D66 -2.78698 0.00018 0.00000 -0.04142 -0.04141 -2.82839 D67 -2.71643 -0.00721 0.00000 -0.09470 -0.09470 -2.81113 D68 0.35968 0.00007 0.00000 -0.04159 -0.04158 0.31809 D69 0.03041 0.00023 0.00000 -0.00292 -0.00293 0.02748 D70 -3.09981 0.00032 0.00000 0.00151 0.00151 -3.09830 D71 -3.14042 0.00011 0.00000 0.00187 0.00187 -3.13855 D72 0.01255 0.00021 0.00000 0.00631 0.00631 0.01885 D73 -0.01168 0.00019 0.00000 0.00468 0.00467 -0.00701 D74 3.13376 0.00006 0.00000 0.00156 0.00156 3.13532 D75 3.13597 0.00009 0.00000 0.00201 0.00201 3.13797 D76 -0.00178 -0.00004 0.00000 -0.00110 -0.00110 -0.00288 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.925921 0.001800 NO RMS Displacement 0.092206 0.001200 NO Predicted change in Energy= 1.542484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002757 0.038544 -0.032692 2 8 0 -0.005949 0.069621 1.394166 3 6 0 1.190925 0.027561 2.045495 4 6 0 2.432223 -0.049835 1.408807 5 6 0 3.596165 -0.090333 2.167829 6 6 0 3.566887 -0.049669 3.565456 7 6 0 4.775659 -0.120423 4.398775 8 6 0 5.909478 -0.821902 3.996331 9 6 0 7.008979 -1.147190 4.819049 10 6 0 8.101477 -1.896387 4.280976 11 6 0 9.184276 -2.257667 5.038493 12 6 0 9.230767 -1.902501 6.399030 13 6 0 8.177993 -1.163210 6.968623 14 6 0 7.109762 -0.784033 6.198599 15 1 0 6.332695 -0.181693 6.649482 16 1 0 8.234616 -0.880939 8.011074 17 7 0 10.331558 -2.280396 7.190207 18 8 0 11.396474 -2.607693 6.620246 19 8 0 10.213454 -2.263770 8.437356 20 1 0 9.998198 -2.825703 4.609357 21 1 0 8.062344 -2.193272 3.239032 22 1 0 5.970468 -1.152877 2.965485 23 1 0 4.589205 -0.014799 5.458424 24 6 0 2.308738 0.034705 4.181361 25 6 0 1.138447 0.068863 3.441551 26 1 0 0.172867 0.128284 3.929094 27 1 0 2.248455 0.071087 5.263893 28 1 0 4.545988 -0.137451 1.649874 29 1 0 2.502776 -0.073526 0.330036 30 1 0 -1.039599 0.078758 -0.340033 31 1 0 0.537130 0.899488 -0.442094 32 1 0 0.456806 -0.883784 -0.403631 33 8 0 5.267220 1.855181 4.406391 34 1 0 4.639323 2.175966 5.069481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427222 0.000000 3 C 2.393893 1.363271 0.000000 4 C 2.826311 2.441141 1.397206 0.000000 5 C 4.215623 3.687732 2.411232 1.390148 0.000000 6 C 5.065320 4.182570 2.821603 2.436923 1.398525 7 C 6.514888 5.650449 4.290705 3.799551 2.523735 8 C 7.201580 6.523677 5.176108 4.402576 3.038098 9 C 8.604214 7.900613 6.551518 5.812111 4.448957 10 C 9.377683 8.827753 7.513632 6.618122 5.293870 11 C 10.737308 10.156655 8.835947 7.977428 6.645678 12 C 11.414503 10.689007 9.344382 8.634518 7.275697 13 C 10.830379 9.978545 8.629846 8.072486 6.722488 14 C 9.487631 8.628132 7.275960 6.735022 5.392003 15 H 9.206957 8.237713 6.904946 6.534197 5.251872 16 H 11.546043 10.611030 9.275079 8.828840 7.502253 17 N 12.815298 12.082249 10.739921 10.039894 8.682522 18 O 13.456631 12.825567 11.490262 10.679865 9.327698 19 O 13.464794 12.628834 11.292126 10.716788 9.371196 20 H 11.386894 10.899693 9.606381 8.671386 7.377624 21 H 8.980095 8.580301 7.319359 6.296213 5.051394 22 H 6.783960 6.299294 5.008377 4.019841 2.720767 23 H 7.154768 6.135207 4.816449 4.588376 3.438001 24 C 4.803728 3.623183 2.410701 2.776590 2.393202 25 C 3.655280 2.345513 1.397652 2.412466 2.772740 26 H 3.966451 2.541904 2.143486 3.389434 3.856010 27 H 5.753088 4.478519 3.387971 3.861357 3.380531 28 H 4.847984 4.563814 3.382335 2.129270 1.082895 29 H 2.528681 2.728840 2.161937 1.081336 2.138519 30 H 1.087466 2.018901 3.266283 3.889541 5.273355 31 H 1.092881 2.086974 2.715843 2.813970 4.141151 32 H 1.092906 2.086910 2.714350 2.807610 4.134917 33 O 7.121811 6.329932 5.052742 4.544425 3.404205 34 H 7.217927 6.286746 5.064739 4.819337 3.826731 6 7 8 9 10 6 C 0.000000 7 C 1.469884 0.000000 8 C 2.503943 1.392688 0.000000 9 C 3.824140 2.493711 1.411233 0.000000 10 C 4.948215 3.772132 2.457722 1.429815 0.000000 11 C 6.212902 4.940946 3.724489 2.452189 1.369967 12 C 6.598611 5.198539 4.239294 2.828989 2.400310 13 C 5.838135 4.389464 3.754620 2.446941 2.786907 14 C 4.474896 3.021221 2.508406 1.430105 2.428603 15 H 4.144676 2.737479 2.761917 2.177161 3.417394 16 H 6.499402 5.058801 4.639818 3.429592 3.868138 17 N 7.992230 6.582217 5.646489 4.236281 3.685696 18 O 8.785081 7.413273 6.338856 4.962609 4.103066 19 O 8.533141 7.104483 6.350266 4.960600 4.676635 20 H 7.082220 5.885388 4.594414 3.434648 2.137525 21 H 4.991063 4.055120 2.662515 2.168021 1.084121 22 H 2.711869 2.132569 1.084393 2.124674 2.612378 23 H 2.151669 1.081100 2.128909 2.747074 4.154854 24 C 1.403353 2.481338 3.705853 4.888332 6.106952 25 C 2.434486 3.765823 4.885077 6.151376 7.283585 26 H 3.418080 4.633374 5.815160 7.010797 8.190602 27 H 2.153494 2.678034 3.975831 4.934032 6.252595 28 H 2.153090 2.758531 2.798828 4.138788 4.760047 29 H 3.406001 4.660777 5.060376 6.450570 7.090712 30 H 6.040617 7.504213 8.240445 9.638397 10.431404 31 H 5.112806 6.514550 7.178087 8.587977 9.345782 32 H 5.110969 6.503716 7.006792 8.383122 9.022854 33 O 2.688263 2.035854 2.783419 3.495460 4.703509 34 H 2.892345 2.396213 3.428142 4.089175 5.402991 11 12 13 14 15 11 C 0.000000 12 C 1.406900 0.000000 13 C 2.436359 1.406883 0.000000 14 C 2.796615 2.406202 1.370339 0.000000 15 H 3.877689 3.379753 2.114321 1.081638 0.000000 16 H 3.410788 2.152810 1.081475 2.135357 2.441348 17 N 2.438575 1.407305 2.436195 3.688138 4.548389 18 O 2.741948 2.288344 3.544928 4.677544 5.614996 19 O 3.551269 2.291497 2.740713 4.102993 4.753086 20 H 1.081338 2.155037 3.412208 3.877779 4.958711 21 H 2.121541 3.381619 3.870949 3.413562 4.320798 22 H 3.980765 4.793821 4.571475 3.447762 3.827040 23 H 5.130446 5.098260 4.059427 2.737295 2.118072 24 C 7.298128 7.522321 6.606965 5.271567 4.725535 25 C 8.526331 8.838473 7.969532 6.632145 6.110140 26 H 9.387706 9.605739 8.659604 7.355507 6.740925 27 H 7.319803 7.344132 6.291981 5.023665 4.320275 28 H 6.123052 6.900510 6.521712 5.261360 5.309459 29 H 8.460643 9.243576 8.801496 7.494610 7.390222 30 H 11.786223 12.442700 11.828903 10.483807 10.162277 31 H 10.713431 11.411899 10.842335 9.493816 9.222146 32 H 10.376560 11.148829 10.679183 9.373431 9.206813 33 O 5.714753 5.813819 4.914094 3.684077 3.211783 34 H 6.349383 6.283546 5.222933 4.017409 3.304916 16 17 18 19 20 16 H 0.000000 17 N 2.651314 0.000000 18 O 3.861790 1.251408 0.000000 19 O 2.451476 1.252839 2.195383 0.000000 20 H 4.296977 2.658811 2.458939 3.875007 0.000000 21 H 4.952199 4.557270 4.766632 5.626261 2.454647 22 H 5.536992 6.175652 6.701888 7.012730 4.660823 23 H 4.533789 6.411444 7.376438 6.750117 6.154616 24 C 7.114854 8.875725 9.773299 9.267201 8.215407 25 C 8.493425 10.202192 11.067753 10.618615 9.393480 26 H 9.092463 10.937806 11.861585 11.263202 10.282311 27 H 6.654884 8.635781 9.628178 8.886148 8.299297 28 H 7.390779 8.292184 8.816793 9.094575 6.761052 29 H 9.617913 10.640585 11.184212 11.400893 9.059162 30 H 12.516912 13.841002 14.502359 14.462406 12.440471 31 H 11.570534 12.817742 13.420220 13.508592 11.353678 32 H 11.458691 12.535056 13.114230 13.238564 10.951678 33 O 5.411611 7.106346 7.898490 7.594713 6.658380 34 H 5.560915 7.533803 8.423025 7.881927 7.344791 21 22 23 24 25 21 H 0.000000 22 H 2.352274 0.000000 23 H 4.661988 3.068852 0.000000 24 C 6.241462 4.036951 2.614168 0.000000 25 C 7.286879 5.006767 3.997813 1.384942 0.000000 26 H 8.252857 6.015155 4.675828 2.152751 1.083316 27 H 6.559625 4.542483 2.350389 1.084819 2.133788 28 H 4.372251 2.188850 3.810769 3.382803 3.855386 29 H 6.623018 4.487257 5.536876 3.857729 3.400470 30 H 10.040776 7.847574 8.081726 5.626394 4.363985 31 H 8.929988 6.733866 7.216048 5.026209 4.016742 32 H 8.533930 6.467134 7.224648 5.029456 4.019651 33 O 5.056225 3.408692 2.250178 3.481004 4.600935 34 H 5.844472 4.156915 2.225587 3.287154 4.398427 26 27 28 29 30 26 H 0.000000 27 H 2.468405 0.000000 28 H 4.938587 4.287572 0.000000 29 H 4.292135 4.942524 2.433264 0.000000 30 H 4.438240 6.497334 5.933402 3.608408 0.000000 31 H 4.453619 6.014413 4.639237 2.325232 1.780474 32 H 4.458408 6.020183 4.636303 2.319651 1.780382 33 O 5.400223 3.609881 3.476944 5.289492 8.090747 34 H 5.044076 3.191326 4.129687 5.664573 8.118576 31 32 33 34 31 H 0.000000 32 H 1.785494 0.000000 33 O 6.840680 7.333370 0.000000 34 H 6.988192 7.537272 0.967908 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.943982 1.214007 -0.165462 2 8 0 -6.256284 0.042191 -0.602361 3 6 0 -4.916868 -0.043896 -0.363483 4 6 0 -4.165817 0.944101 0.278363 5 6 0 -2.801569 0.758589 0.470523 6 6 0 -2.147659 -0.401336 0.042915 7 6 0 -0.702555 -0.616918 0.203398 8 6 0 0.206715 0.437919 0.192250 9 6 0 1.608928 0.312435 0.094115 10 6 0 2.426850 1.484932 0.069125 11 6 0 3.790617 1.423274 -0.045550 12 6 0 4.422838 0.171782 -0.161432 13 6 0 3.656064 -1.007571 -0.138985 14 6 0 2.294607 -0.939108 0.000935 15 1 0 1.731479 -1.860942 0.056159 16 1 0 4.156027 -1.963865 -0.210591 17 7 0 5.821902 0.097055 -0.293884 18 8 0 6.510461 1.086818 0.041195 19 8 0 6.331994 -0.961067 -0.729532 20 1 0 4.388192 2.324314 -0.063507 21 1 0 1.945029 2.453853 0.135148 22 1 0 -0.177846 1.449141 0.266087 23 1 0 -0.361426 -1.589361 -0.123350 24 6 0 -2.924649 -1.381738 -0.593087 25 6 0 -4.283449 -1.211010 -0.799435 26 1 0 -4.871307 -1.972936 -1.296894 27 1 0 -2.450948 -2.295686 -0.935343 28 1 0 -2.244600 1.533774 0.981929 29 1 0 -4.631720 1.852639 0.634426 30 1 0 -7.983431 1.077072 -0.454216 31 1 0 -6.878823 1.327349 0.919571 32 1 0 -6.545581 2.108378 -0.651076 33 8 0 -0.707290 -1.381234 2.090326 34 1 0 -0.979837 -2.289565 1.896680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992685 0.0994000 0.0963375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1371.2330100172 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 9.50D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010965 -0.000447 -0.000219 Ang= -1.26 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= 22227852. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1776 3. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1936 763. Error on total polarization charges = 0.02500 SCF Done: E(RB3LYP) = -935.950144388 A.U. after 15 cycles NFock= 15 Conv=0.74D-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 -0.000072109 -0.000107160 -0.000683945 2 8 -0.000622278 0.000070032 0.000170800 3 6 0.000578802 -0.000033061 -0.000014737 4 6 0.000108092 0.000295588 -0.000173110 5 6 0.000483531 -0.000020065 0.000304611 6 6 -0.001856887 -0.002899169 0.000589926 7 6 0.001736127 0.013002627 -0.000550768 8 6 0.002695014 -0.004383103 0.000207153 9 6 -0.001659065 -0.000654241 -0.000741594 10 6 0.000764449 -0.000773039 0.000054146 11 6 -0.000151692 0.002251263 -0.001833971 12 6 0.000453753 -0.000674343 0.001265586 13 6 -0.002469999 -0.001251156 -0.000178962 14 6 0.000500503 0.000675301 0.000449155 15 1 0.000028168 -0.000040309 0.000028080 16 1 -0.000019804 -0.000178181 -0.000290249 17 7 -0.003300583 0.003386643 -0.002133635 18 8 0.001399404 -0.003781051 0.003706791 19 8 0.004445788 0.000235200 -0.000535714 20 1 -0.000213008 0.000132450 0.000106132 21 1 -0.000210487 -0.000017888 -0.000050004 22 1 0.000482040 0.000956088 -0.000233215 23 1 -0.000942256 -0.003531628 0.000279231 24 6 -0.000606774 0.000279340 -0.000245389 25 6 -0.000028620 0.000130885 0.000109837 26 1 0.000004248 0.000022035 0.000064837 27 1 0.000040932 -0.000082567 -0.000186364 28 1 -0.000028348 -0.000083194 -0.000116566 29 1 0.000238074 -0.000080274 0.000503707 30 1 0.000056471 0.000017134 0.000307504 31 1 -0.000160105 0.000014715 -0.000021929 32 1 -0.000196693 0.000014326 -0.000068775 33 8 -0.002133518 -0.003840802 0.001179967 34 1 0.000656832 0.000947601 -0.001268536 ------------------------------------------------------------------- Cartesian Forces: Max 0.013002627 RMS 0.001862069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006767444 RMS 0.001049960 Search for a saddle point. Step number 6 out of a maximum of 177 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 --- -0.00593 0.00367 0.01081 0.01331 0.01675 Eigenvalues --- 0.01693 0.01800 0.01873 0.01977 0.02004 Eigenvalues --- 0.02006 0.02014 0.02034 0.02088 0.02112 Eigenvalues --- 0.02146 0.02150 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02186 0.02188 0.02218 0.02286 Eigenvalues --- 0.02295 0.03480 0.05998 0.07292 0.10043 Eigenvalues --- 0.10603 0.10676 0.11907 0.15984 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16059 0.18409 0.19704 0.22000 0.22001 Eigenvalues --- 0.22011 0.22933 0.22959 0.23997 0.24008 Eigenvalues --- 0.24996 0.24999 0.24999 0.25000 0.25003 Eigenvalues --- 0.25128 0.25546 0.34437 0.34442 0.34971 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35739 0.35786 0.35789 0.35801 Eigenvalues --- 0.35877 0.38445 0.39443 0.41384 0.41908 Eigenvalues --- 0.42305 0.42629 0.43044 0.43748 0.44418 Eigenvalues --- 0.44860 0.45543 0.45845 0.46555 0.47886 Eigenvalues --- 0.48595 0.51418 0.52157 0.54012 0.79556 Eigenvalues --- 0.80497 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 D68 1 -0.52205 -0.38040 -0.37609 -0.37511 -0.23148 D66 D67 D65 A25 D33 1 -0.23116 -0.17825 -0.17792 0.12633 0.11521 RFO step: Lambda0=3.617281876D-03 Lambda=-3.52830171D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04478937 RMS(Int)= 0.03847438 Iteration 2 RMS(Cart)= 0.02751197 RMS(Int)= 0.01190866 Iteration 3 RMS(Cart)= 0.01222076 RMS(Int)= 0.00055736 Iteration 4 RMS(Cart)= 0.00053186 RMS(Int)= 0.00005496 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69706 0.00046 0.00000 0.00161 0.00161 2.69867 R2 2.05501 -0.00014 0.00000 -0.00047 -0.00047 2.05455 R3 2.06525 -0.00006 0.00000 -0.00023 -0.00023 2.06502 R4 2.06529 -0.00007 0.00000 -0.00023 -0.00023 2.06506 R5 2.57621 0.00102 0.00000 0.00367 0.00367 2.57988 R6 2.64034 0.00046 0.00000 0.00166 0.00166 2.64200 R7 2.64118 -0.00003 0.00000 0.00016 0.00016 2.64134 R8 2.62700 0.00030 0.00000 0.00054 0.00054 2.62754 R9 2.04343 -0.00049 0.00000 -0.00184 -0.00184 2.04159 R10 2.64283 -0.00018 0.00000 0.00027 0.00027 2.64309 R11 2.04637 0.00003 0.00000 0.00011 0.00011 2.04649 R12 2.77768 0.00127 0.00000 -0.00597 -0.00597 2.77171 R13 2.65195 0.00021 0.00000 0.00162 0.00162 2.65357 R14 2.63180 0.00437 0.00000 -0.01353 -0.01353 2.61827 R15 2.04298 0.00009 0.00000 -0.00077 -0.00077 2.04221 R16 3.84721 -0.00316 0.00000 0.21168 0.21168 4.05889 R17 2.66684 -0.00027 0.00000 0.01394 0.01394 2.68078 R18 2.04921 -0.00004 0.00000 0.00006 0.00006 2.04927 R19 2.70196 0.00049 0.00000 -0.00685 -0.00685 2.69511 R20 2.70251 0.00046 0.00000 -0.00669 -0.00669 2.69582 R21 2.58886 -0.00002 0.00000 0.00406 0.00406 2.59292 R22 2.04869 0.00006 0.00000 -0.00000 -0.00000 2.04869 R23 2.65865 0.00141 0.00000 -0.00061 -0.00061 2.65805 R24 2.04343 -0.00027 0.00000 -0.00193 -0.00193 2.04150 R25 2.65862 0.00128 0.00000 -0.00038 -0.00038 2.65824 R26 2.65942 0.00262 0.00000 0.02034 0.02034 2.67976 R27 2.58957 0.00016 0.00000 0.00383 0.00383 2.59340 R28 2.04369 -0.00033 0.00000 -0.00170 -0.00170 2.04199 R29 2.04400 -0.00003 0.00000 -0.00042 -0.00042 2.04358 R30 2.36482 0.00049 0.00000 -0.00670 -0.00670 2.35811 R31 2.36752 -0.00095 0.00000 -0.00842 -0.00842 2.35910 R32 2.61716 -0.00032 0.00000 -0.00128 -0.00128 2.61588 R33 2.05001 -0.00019 0.00000 -0.00063 -0.00063 2.04938 R34 2.04717 0.00003 0.00000 0.00013 0.00013 2.04730 R35 1.82908 -0.00098 0.00000 -0.00190 -0.00190 1.82718 A1 1.85032 -0.00057 0.00000 -0.00434 -0.00434 1.84598 A2 1.93943 0.00016 0.00000 0.00181 0.00180 1.94123 A3 1.93931 0.00027 0.00000 0.00238 0.00238 1.94169 A4 1.91099 0.00001 0.00000 -0.00101 -0.00102 1.90998 A5 1.91081 0.00000 0.00000 -0.00069 -0.00069 1.91012 A6 1.91191 0.00011 0.00000 0.00160 0.00159 1.91350 A7 2.06192 0.00194 0.00000 0.01131 0.01131 2.07323 A8 2.16999 0.00140 0.00000 0.00783 0.00783 2.17782 A9 2.03013 -0.00110 0.00000 -0.00545 -0.00545 2.02468 A10 2.08307 -0.00030 0.00000 -0.00239 -0.00239 2.08068 A11 2.09054 0.00015 0.00000 0.00155 0.00155 2.09209 A12 2.11039 0.00021 0.00000 0.00149 0.00149 2.11188 A13 2.08224 -0.00035 0.00000 -0.00303 -0.00303 2.07921 A14 2.12619 -0.00007 0.00000 0.00055 0.00055 2.12673 A15 2.06519 -0.00008 0.00000 -0.00150 -0.00150 2.06369 A16 2.09165 0.00016 0.00000 0.00087 0.00086 2.09252 A17 2.15071 -0.00019 0.00000 0.00216 0.00216 2.15287 A18 2.04780 -0.00014 0.00000 -0.00267 -0.00267 2.04513 A19 2.08444 0.00034 0.00000 0.00055 0.00055 2.08498 A20 2.12930 -0.00014 0.00000 0.01486 0.01474 2.14404 A21 1.99232 -0.00044 0.00000 -0.00157 -0.00203 1.99029 A22 1.72538 0.00007 0.00000 -0.02488 -0.02489 1.70049 A23 2.06333 -0.00055 0.00000 0.00248 0.00237 2.06569 A24 1.86846 0.00102 0.00000 0.01474 0.01486 1.88332 A25 1.51393 0.00129 0.00000 -0.02792 -0.02797 1.48596 A26 2.19189 0.00083 0.00000 0.00775 0.00775 2.19964 A27 2.06488 -0.00041 0.00000 0.00049 0.00049 2.06537 A28 2.02642 -0.00041 0.00000 -0.00824 -0.00824 2.01817 A29 2.09058 -0.00001 0.00000 -0.00222 -0.00223 2.08835 A30 2.16367 0.00054 0.00000 0.00122 0.00121 2.16487 A31 2.02888 -0.00053 0.00000 0.00109 0.00108 2.02996 A32 2.13414 0.00030 0.00000 0.00014 0.00015 2.13428 A33 2.06871 -0.00034 0.00000 -0.00055 -0.00055 2.06816 A34 2.08030 0.00004 0.00000 0.00042 0.00042 2.08072 A35 2.08779 0.00085 0.00000 0.00212 0.00212 2.08991 A36 2.11065 -0.00043 0.00000 -0.00172 -0.00172 2.10894 A37 2.08463 -0.00042 0.00000 -0.00039 -0.00039 2.08423 A38 2.09376 -0.00171 0.00000 -0.00555 -0.00555 2.08821 A39 2.09639 0.00062 0.00000 0.00296 0.00296 2.09935 A40 2.09303 0.00109 0.00000 0.00259 0.00259 2.09562 A41 2.09582 0.00086 0.00000 0.00282 0.00282 2.09864 A42 2.08085 -0.00047 0.00000 -0.00117 -0.00117 2.07968 A43 2.10626 -0.00038 0.00000 -0.00159 -0.00159 2.10466 A44 2.12554 0.00024 0.00000 -0.00053 -0.00053 2.12502 A45 2.08621 -0.00008 0.00000 0.00057 0.00057 2.08679 A46 2.07132 -0.00016 0.00000 -0.00004 -0.00004 2.07128 A47 2.07123 0.00390 0.00000 0.01844 0.01836 2.08959 A48 2.07412 0.00289 0.00000 0.01506 0.01499 2.08911 A49 2.13777 -0.00677 0.00000 -0.03324 -0.03332 2.10444 A50 2.12306 0.00027 0.00000 0.00229 0.00229 2.12535 A51 2.08265 -0.00017 0.00000 -0.00147 -0.00147 2.08118 A52 2.07747 -0.00010 0.00000 -0.00081 -0.00081 2.07666 A53 2.09568 0.00010 0.00000 0.00066 0.00065 2.09634 A54 2.07672 0.00001 0.00000 0.00001 0.00001 2.07673 A55 2.11078 -0.00011 0.00000 -0.00067 -0.00067 2.11011 A56 1.73913 0.00230 0.00000 0.00491 0.00491 1.74405 D1 3.13968 0.00004 0.00000 0.00023 0.00023 3.13991 D2 -1.06860 -0.00020 0.00000 -0.00261 -0.00261 -1.07121 D3 1.06506 0.00024 0.00000 0.00237 0.00238 1.06743 D4 -0.00482 0.00005 0.00000 -0.00014 -0.00014 -0.00496 D5 3.13455 0.00005 0.00000 -0.00141 -0.00141 3.13313 D6 -3.13925 0.00001 0.00000 -0.00004 -0.00005 -3.13930 D7 0.00812 -0.00003 0.00000 -0.00227 -0.00228 0.00584 D8 0.00463 0.00001 0.00000 0.00127 0.00127 0.00589 D9 -3.13119 -0.00003 0.00000 -0.00096 -0.00097 -3.13216 D10 -3.13816 -0.00002 0.00000 0.00280 0.00279 -3.13537 D11 0.00271 -0.00002 0.00000 -0.00044 -0.00044 0.00226 D12 0.00132 -0.00002 0.00000 0.00161 0.00161 0.00293 D13 -3.14099 -0.00002 0.00000 -0.00163 -0.00163 3.14056 D14 -0.00515 -0.00001 0.00000 -0.00443 -0.00443 -0.00958 D15 -3.12815 0.00002 0.00000 0.00049 0.00048 -3.12767 D16 3.13075 0.00002 0.00000 -0.00222 -0.00222 3.12853 D17 0.00776 0.00006 0.00000 0.00270 0.00269 0.01045 D18 3.11727 0.00027 0.00000 0.00648 0.00648 3.12375 D19 -0.00032 0.00003 0.00000 0.00450 0.00450 0.00417 D20 -0.04319 0.00024 0.00000 0.00147 0.00146 -0.04173 D21 3.12240 -0.00001 0.00000 -0.00052 -0.00052 3.12188 D22 -0.53343 -0.00131 0.00000 0.04320 0.04326 -0.49017 D23 3.07884 0.00136 0.00000 0.00757 0.00760 3.08644 D24 1.50121 -0.00002 0.00000 0.04993 0.04984 1.55105 D25 2.58369 -0.00106 0.00000 0.04519 0.04525 2.62894 D26 -0.08723 0.00161 0.00000 0.00956 0.00958 -0.07764 D27 -1.66486 0.00022 0.00000 0.05191 0.05182 -1.61304 D28 0.00643 -0.00004 0.00000 -0.00153 -0.00153 0.00490 D29 -3.13855 0.00002 0.00000 0.00154 0.00154 -3.13702 D30 -3.11211 -0.00026 0.00000 -0.00346 -0.00346 -3.11557 D31 0.02609 -0.00021 0.00000 -0.00039 -0.00039 0.02570 D32 -2.92757 0.00141 0.00000 -0.00870 -0.00869 -2.93627 D33 0.21590 0.00153 0.00000 -0.00772 -0.00771 0.20819 D34 -0.27484 -0.00133 0.00000 0.02746 0.02750 -0.24733 D35 2.86863 -0.00121 0.00000 0.02845 0.02849 2.89712 D36 1.39328 0.00058 0.00000 0.00350 0.00345 1.39673 D37 -1.74644 0.00070 0.00000 0.00448 0.00443 -1.74200 D38 1.37780 -0.00057 0.00000 0.47831 0.47861 1.85641 D39 -2.68005 -0.00025 0.00000 0.48890 0.48892 -2.19113 D40 -0.61095 -0.00031 0.00000 0.48413 0.48381 -0.12714 D41 3.12128 -0.00028 0.00000 -0.00861 -0.00861 3.11267 D42 -0.00823 -0.00047 0.00000 -0.01871 -0.01871 -0.02693 D43 -0.02216 -0.00039 0.00000 -0.00956 -0.00956 -0.03172 D44 3.13152 -0.00058 0.00000 -0.01966 -0.01966 3.11187 D45 -3.12368 -0.00023 0.00000 -0.00947 -0.00946 -3.13315 D46 0.00873 -0.00018 0.00000 -0.00795 -0.00795 0.00078 D47 0.00673 -0.00004 0.00000 -0.00012 -0.00012 0.00660 D48 3.13914 0.00001 0.00000 0.00140 0.00139 3.14053 D49 3.10164 0.00015 0.00000 0.01252 0.01253 3.11417 D50 -0.05590 0.00018 0.00000 0.01295 0.01295 -0.04294 D51 -0.02825 -0.00003 0.00000 0.00277 0.00276 -0.02549 D52 3.09740 -0.00001 0.00000 0.00319 0.00319 3.10058 D53 0.01502 0.00007 0.00000 -0.00222 -0.00222 0.01280 D54 3.14019 0.00004 0.00000 -0.00159 -0.00159 3.13860 D55 -3.11733 0.00002 0.00000 -0.00374 -0.00374 -3.12107 D56 0.00784 -0.00001 0.00000 -0.00311 -0.00311 0.00473 D57 -0.01652 -0.00000 0.00000 0.00219 0.00219 -0.01434 D58 3.12996 -0.00002 0.00000 0.00219 0.00218 3.13215 D59 3.14125 0.00003 0.00000 0.00158 0.00158 -3.14036 D60 0.00455 0.00002 0.00000 0.00158 0.00158 0.00613 D61 -0.00451 -0.00008 0.00000 0.00036 0.00036 -0.00415 D62 -3.12202 -0.00004 0.00000 -0.00251 -0.00251 -3.12453 D63 3.13219 -0.00007 0.00000 0.00037 0.00037 3.13256 D64 0.01468 -0.00002 0.00000 -0.00250 -0.00250 0.01218 D65 0.32557 -0.00322 0.00000 -0.09593 -0.09593 0.22964 D66 -2.82839 -0.00162 0.00000 -0.07335 -0.07335 -2.90175 D67 -2.81113 -0.00323 0.00000 -0.09591 -0.09591 -2.90704 D68 0.31809 -0.00163 0.00000 -0.07334 -0.07334 0.24476 D69 0.02748 0.00010 0.00000 -0.00287 -0.00287 0.02462 D70 -3.09830 0.00008 0.00000 -0.00329 -0.00329 -3.10159 D71 -3.13855 0.00006 0.00000 0.00005 0.00005 -3.13850 D72 0.01885 0.00004 0.00000 -0.00038 -0.00038 0.01847 D73 -0.00701 0.00003 0.00000 -0.00147 -0.00147 -0.00848 D74 3.13532 0.00003 0.00000 0.00183 0.00183 3.13715 D75 3.13797 -0.00003 0.00000 -0.00454 -0.00454 3.13344 D76 -0.00288 -0.00003 0.00000 -0.00123 -0.00123 -0.00412 Item Value Threshold Converged? Maximum Force 0.006767 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.565943 0.001800 NO RMS Displacement 0.070418 0.001200 NO Predicted change in Energy=-3.143484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031491 0.052221 -0.056486 2 8 0 -0.018782 0.091481 1.370993 3 6 0 1.180822 0.029078 2.019735 4 6 0 2.423954 -0.077920 1.389007 5 6 0 3.584807 -0.136684 2.152080 6 6 0 3.553341 -0.080517 3.549263 7 6 0 4.754725 -0.161431 4.386765 8 6 0 5.900318 -0.834753 3.994407 9 6 0 7.004156 -1.157683 4.824893 10 6 0 8.103223 -1.888877 4.285051 11 6 0 9.193348 -2.238310 5.041508 12 6 0 9.240562 -1.885352 6.402262 13 6 0 8.176572 -1.161797 6.970719 14 6 0 7.099834 -0.797269 6.201858 15 1 0 6.313684 -0.209254 6.655361 16 1 0 8.228309 -0.880982 8.012884 17 7 0 10.356413 -2.250623 7.197481 18 8 0 11.398532 -2.663283 6.648977 19 8 0 10.283656 -2.166856 8.440922 20 1 0 10.011957 -2.795002 4.609010 21 1 0 8.067073 -2.181947 3.241921 22 1 0 5.982733 -1.151221 2.960465 23 1 0 4.562549 -0.048424 5.444211 24 6 0 2.293245 0.033369 4.158351 25 6 0 1.126304 0.082617 3.415380 26 1 0 0.161132 0.166497 3.900282 27 1 0 2.230189 0.083966 5.239820 28 1 0 4.534330 -0.206133 1.635966 29 1 0 2.500282 -0.112802 0.311907 30 1 0 -1.078155 0.112722 -0.344378 31 1 0 0.511802 0.900303 -0.480418 32 1 0 0.395338 -0.881506 -0.430847 33 8 0 5.204993 1.938267 4.430198 34 1 0 4.938807 2.147115 5.335974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428075 0.000000 3 C 2.404357 1.365214 0.000000 4 C 2.852297 2.448669 1.398086 0.000000 5 C 4.241587 3.694321 2.413325 1.390436 0.000000 6 C 5.086262 4.187422 2.824944 2.437668 1.398665 7 C 6.534217 5.652009 4.290909 3.798160 2.522526 8 C 7.237598 6.540333 5.188370 4.409764 3.040241 9 C 8.648240 7.925370 6.571798 5.826615 4.458510 10 C 9.422865 8.853277 7.531922 6.627272 5.294887 11 C 10.785812 10.186459 8.858484 7.989540 6.649915 12 C 11.464754 10.721800 9.371819 8.652496 7.287623 13 C 10.873258 10.004572 8.652800 8.088443 6.734571 14 C 9.525980 8.648805 7.294361 6.748693 5.403008 15 H 9.240049 8.253188 6.920412 6.548415 5.266078 16 H 11.584899 10.633669 9.295865 8.843709 7.514327 17 N 12.877565 12.127575 10.779497 10.068908 8.705140 18 O 13.527107 12.876370 11.536043 10.718883 9.362697 19 O 13.547417 12.697410 11.354090 10.764204 9.409873 20 H 11.434351 10.928507 9.626460 8.679214 7.376410 21 H 9.025394 8.605225 7.335041 6.301192 5.045946 22 H 6.835287 6.331580 5.033530 4.035636 2.726320 23 H 7.167496 6.131824 4.813431 4.584663 3.435389 24 C 4.813482 3.621907 2.410639 2.774660 2.392107 25 C 3.659954 2.343249 1.397735 2.411609 2.772771 26 H 3.963102 2.536789 2.143621 3.389190 3.856123 27 H 5.759085 4.475014 3.387201 3.859082 3.379025 28 H 4.876255 4.570515 3.383580 2.128641 1.082954 29 H 2.563751 2.740269 2.162818 1.080364 2.136119 30 H 1.087220 2.016239 3.270933 3.912254 5.295066 31 H 1.092762 2.088884 2.730822 2.847454 4.177170 32 H 1.092784 2.089217 2.729744 2.841285 4.171209 33 O 7.149004 6.329074 5.064512 4.587813 3.481414 34 H 7.626996 6.672660 5.441137 5.182067 4.145628 6 7 8 9 10 6 C 0.000000 7 C 1.466724 0.000000 8 C 2.505061 1.385530 0.000000 9 C 3.833490 2.498883 1.418608 0.000000 10 C 4.951059 3.769199 2.459358 1.426192 0.000000 11 C 6.220334 4.944037 3.729670 2.450967 1.372117 12 C 6.613738 5.211226 4.249559 2.831803 2.403360 13 C 5.852333 4.403021 3.761213 2.445229 2.783315 14 C 4.486381 3.032885 2.512585 1.426565 2.423335 15 H 4.157393 2.753029 2.764561 2.174140 3.412031 16 H 6.513063 5.072700 4.644334 3.426136 3.863709 17 N 8.018769 6.606343 5.667552 4.249861 3.699996 18 O 8.821902 7.450977 6.373431 4.990457 4.128791 19 O 8.577779 7.143319 6.384328 4.984899 4.701365 20 H 7.085565 5.884181 4.596291 3.431368 2.137587 21 H 4.988412 4.045344 2.660074 2.164419 1.084120 22 H 2.719382 2.126505 1.084427 2.125897 2.606750 23 H 2.147175 1.080691 2.123646 2.752355 4.155394 24 C 1.404208 2.479718 3.713690 4.904648 6.121024 25 C 2.436195 3.764118 4.895718 6.170431 7.302090 26 H 3.419256 4.630907 5.826631 7.031027 8.212760 27 H 2.153083 2.676042 3.983082 4.950214 6.268670 28 H 2.153793 2.759976 2.797022 4.144242 4.752502 29 H 3.404475 4.657182 5.063820 6.460937 7.094595 30 H 6.053803 7.515408 8.271750 9.677760 10.475482 31 H 5.143082 6.543634 7.215995 8.633208 9.387167 32 H 5.143524 6.536983 7.063276 8.448405 9.092084 33 O 2.753087 2.147873 2.891890 3.602454 4.802899 34 H 3.173987 2.502852 3.408202 3.930466 5.235189 11 12 13 14 15 11 C 0.000000 12 C 1.406577 0.000000 13 C 2.431988 1.406681 0.000000 14 C 2.793888 2.409731 1.372367 0.000000 15 H 3.874797 3.382304 2.115925 1.081415 0.000000 16 H 3.406276 2.151167 1.080575 2.135481 2.441285 17 N 2.449712 1.418069 2.447176 3.702541 4.561221 18 O 2.761774 2.307137 3.569175 4.707518 5.646059 19 O 3.570699 2.307255 2.758885 4.126245 4.772956 20 H 1.080315 2.153663 3.407883 3.874089 4.954883 21 H 2.123720 3.384199 3.867380 3.407949 4.314796 22 H 3.977506 4.795662 4.571125 3.446713 3.827413 23 H 5.138295 5.116246 4.078111 2.751838 2.135234 24 C 7.317918 7.548632 6.629583 5.288590 4.738972 25 C 8.550334 8.867669 7.993453 6.649942 6.123037 26 H 9.416285 9.638778 8.685576 7.373716 6.751707 27 H 7.342879 7.373928 6.317231 5.041382 4.331820 28 H 6.118326 6.905504 6.529840 5.270543 5.325452 29 H 8.466644 9.255579 8.812516 7.504393 7.402078 30 H 11.833803 12.489411 11.865286 10.514789 10.185249 31 H 10.756942 11.459599 10.886707 9.536075 9.263493 32 H 10.449525 11.222169 10.742874 9.431338 9.257056 33 O 5.807278 5.898722 4.989481 3.769928 3.285178 34 H 6.117172 5.991900 4.909625 3.753558 3.030437 16 17 18 19 20 16 H 0.000000 17 N 2.658878 0.000000 18 O 3.884219 1.247861 0.000000 19 O 2.461939 1.248382 2.168054 0.000000 20 H 4.293162 2.667429 2.470103 3.892549 0.000000 21 H 4.947788 4.570804 4.789398 5.651821 2.455065 22 H 5.535575 6.187897 6.724756 7.040232 4.653425 23 H 4.552915 6.441467 7.417521 6.796992 6.159327 24 C 7.135716 8.914461 9.817404 9.328884 8.232940 25 C 8.514931 10.244180 11.113721 10.685191 9.415959 26 H 9.115375 10.984432 11.909750 11.336995 10.310749 27 H 6.678207 8.678609 9.674276 8.953859 8.321195 28 H 7.400405 8.307048 8.847889 9.121766 6.748751 29 H 9.628367 10.663030 11.217945 11.440321 9.060053 30 H 12.547571 13.900158 14.569864 14.541964 12.489256 31 H 11.612650 12.876134 13.492528 13.582596 11.393441 32 H 11.517466 12.620970 13.204883 13.346882 11.024563 33 O 5.470305 7.193176 8.028522 7.663600 6.748534 34 H 5.211146 7.221895 8.160390 7.537802 7.119681 21 22 23 24 25 21 H 0.000000 22 H 2.342240 0.000000 23 H 4.656575 3.066281 0.000000 24 C 6.251765 4.055923 2.609572 0.000000 25 C 7.302919 5.031323 3.992632 1.384263 0.000000 26 H 8.273605 6.042407 4.669302 2.151797 1.083385 27 H 6.572304 4.561001 2.345038 1.084486 2.132404 28 H 4.354677 2.178385 3.811613 3.382640 3.855429 29 H 6.622350 4.496737 5.531513 3.854785 3.399639 30 H 10.087728 7.897827 8.084013 5.625585 4.358477 31 H 8.968734 6.780819 7.239466 5.044135 4.027836 32 H 8.604411 6.541615 7.250930 5.049731 4.032035 33 O 5.155548 3.508551 2.321184 3.490102 4.594453 34 H 5.736889 4.196647 2.230174 3.585208 4.741942 26 27 28 29 30 26 H 0.000000 27 H 2.466206 0.000000 28 H 4.938708 4.287305 0.000000 29 H 4.292560 4.939230 2.428826 0.000000 30 H 4.422201 6.490703 5.960152 3.645103 0.000000 31 H 4.455556 6.028299 4.678035 2.368166 1.779537 32 H 4.462269 6.037821 4.675372 2.360800 1.779648 33 O 5.372199 3.597690 3.585523 5.336916 8.099823 34 H 5.367517 3.406235 4.403571 6.024523 8.521090 31 32 33 34 31 H 0.000000 32 H 1.786299 0.000000 33 O 6.871504 7.396868 0.000000 34 H 7.415074 7.941781 0.966903 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.984517 1.206125 -0.117392 2 8 0 -6.278665 0.051289 -0.572943 3 6 0 -4.933345 -0.025819 -0.353907 4 6 0 -4.172347 0.955599 0.288234 5 6 0 -2.804160 0.772162 0.454756 6 6 0 -2.154103 -0.381962 0.005660 7 6 0 -0.710339 -0.599994 0.144536 8 6 0 0.205825 0.438535 0.186911 9 6 0 1.615097 0.312753 0.084052 10 6 0 2.431581 1.481826 0.109473 11 6 0 3.798416 1.423603 0.004233 12 6 0 4.434027 0.178314 -0.149765 13 6 0 3.662866 -0.997831 -0.177016 14 6 0 2.298018 -0.932614 -0.049236 15 1 0 1.733416 -1.854844 -0.035981 16 1 0 4.160586 -1.951445 -0.279679 17 7 0 5.845031 0.105787 -0.271116 18 8 0 6.541681 1.104400 0.002027 19 8 0 6.378630 -0.953381 -0.660851 20 1 0 4.394125 2.324625 0.023514 21 1 0 1.949138 2.447611 0.208595 22 1 0 -0.167070 1.449099 0.312175 23 1 0 -0.375376 -1.565963 -0.205603 24 6 0 -2.941541 -1.355314 -0.630208 25 6 0 -4.302943 -1.185289 -0.814217 26 1 0 -4.896320 -1.943835 -1.310439 27 1 0 -2.472544 -2.265401 -0.987829 28 1 0 -2.242430 1.543126 0.967459 29 1 0 -4.631321 1.858943 0.663067 30 1 0 -8.022538 1.048331 -0.399635 31 1 0 -6.914643 1.309807 0.968193 32 1 0 -6.610898 2.113771 -0.597772 33 8 0 -0.753906 -1.521743 2.084082 34 1 0 -0.576457 -2.439421 1.836532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905262 0.0986002 0.0954521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1366.5894564428 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.16D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 9.04D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.013284 -0.000019 -0.000183 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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1233 468. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2226 428. Error on total polarization charges = 0.02525 SCF Done: E(RB3LYP) = -935.950059733 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 0.000656158 -0.000065582 0.000056087 2 8 0.000716786 -0.000062147 0.000654140 3 6 0.000022353 0.000038526 -0.001104557 4 6 -0.001174221 -0.000002568 -0.000142441 5 6 0.000370871 0.000491602 0.000215390 6 6 -0.000828713 -0.001324632 0.000072107 7 6 0.001658988 0.002868695 0.000020890 8 6 -0.000006507 -0.002105158 0.000093372 9 6 -0.000785912 0.000272002 -0.000110640 10 6 0.000390435 -0.000664212 0.000173938 11 6 0.000739347 0.001103349 -0.000041506 12 6 0.000818101 0.000040835 0.000754567 13 6 -0.000323544 -0.000985854 0.000521501 14 6 0.000572975 0.000169847 0.000043661 15 1 -0.000145259 -0.000111356 0.000336054 16 1 -0.000017803 0.000065760 0.000386143 17 7 0.001676862 -0.002015105 0.001853687 18 8 -0.000849901 -0.001133948 -0.005089989 19 8 -0.003812255 0.003696811 0.001114641 20 1 0.000427165 -0.000146683 -0.000249503 21 1 0.000155254 -0.000023394 0.000066926 22 1 0.000385925 0.000785056 -0.000356178 23 1 -0.000164198 -0.001116394 0.000252552 24 6 -0.000574103 0.000434099 0.000067950 25 6 0.000396268 0.000038560 0.000667849 26 1 0.000054339 -0.000036848 0.000012859 27 1 0.000063306 -0.000002443 0.000002259 28 1 -0.000058184 -0.000139054 -0.000146164 29 1 -0.000218522 -0.000050676 -0.000526164 30 1 -0.000054220 -0.000002575 0.000007818 31 1 0.000155598 0.000019675 0.000145605 32 1 0.000108656 -0.000027668 0.000150068 33 8 -0.000611816 -0.000497098 0.000725429 34 1 0.000255770 0.000488578 -0.000628349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089989 RMS 0.001001323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007502469 RMS 0.000950949 Search for a saddle point. Step number 7 out of a maximum of 177 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 --- -0.00678 0.00318 0.01079 0.01331 0.01675 Eigenvalues --- 0.01693 0.01800 0.01873 0.01977 0.02004 Eigenvalues --- 0.02006 0.02015 0.02034 0.02089 0.02112 Eigenvalues --- 0.02146 0.02150 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02186 0.02188 0.02218 0.02286 Eigenvalues --- 0.02295 0.03482 0.05991 0.07290 0.10044 Eigenvalues --- 0.10603 0.10643 0.11905 0.15982 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16059 0.18385 0.19678 0.22000 0.22002 Eigenvalues --- 0.22012 0.22934 0.22959 0.23998 0.24014 Eigenvalues --- 0.24997 0.24999 0.24999 0.25001 0.25003 Eigenvalues --- 0.25132 0.25695 0.34437 0.34442 0.34971 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35739 0.35786 0.35789 0.35802 Eigenvalues --- 0.35877 0.38446 0.39443 0.41384 0.41908 Eigenvalues --- 0.42305 0.42629 0.43044 0.43752 0.44428 Eigenvalues --- 0.44861 0.45543 0.45845 0.46555 0.47886 Eigenvalues --- 0.48595 0.51419 0.52159 0.54011 0.79557 Eigenvalues --- 0.80498 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 D68 1 -0.52237 -0.40222 -0.39952 -0.39440 -0.19989 D66 D67 D65 A25 D22 1 -0.19921 -0.15257 -0.15189 0.12341 -0.10753 RFO step: Lambda0=2.826123151D-04 Lambda=-2.06101815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04922707 RMS(Int)= 0.00999537 Iteration 2 RMS(Cart)= 0.01007760 RMS(Int)= 0.00036706 Iteration 3 RMS(Cart)= 0.00035613 RMS(Int)= 0.00001767 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69867 -0.00037 0.00000 -0.00091 -0.00091 2.69776 R2 2.05455 0.00005 0.00000 0.00013 0.00013 2.05468 R3 2.06502 0.00003 0.00000 0.00005 0.00005 2.06507 R4 2.06506 0.00002 0.00000 0.00003 0.00003 2.06510 R5 2.57988 -0.00188 0.00000 -0.00440 -0.00440 2.57548 R6 2.64200 -0.00116 0.00000 -0.00355 -0.00355 2.63845 R7 2.64134 0.00046 0.00000 0.00137 0.00137 2.64271 R8 2.62754 0.00009 0.00000 0.00038 0.00038 2.62793 R9 2.04159 0.00051 0.00000 0.00177 0.00177 2.04336 R10 2.64309 0.00023 0.00000 0.00065 0.00065 2.64375 R11 2.04649 0.00003 0.00000 0.00020 0.00020 2.04669 R12 2.77171 0.00019 0.00000 0.00155 0.00155 2.77326 R13 2.65357 0.00011 0.00000 0.00054 0.00054 2.65411 R14 2.61827 0.00001 0.00000 0.00134 0.00134 2.61961 R15 2.04221 0.00016 0.00000 0.00213 0.00213 2.04434 R16 4.05889 -0.00008 0.00000 0.01432 0.01432 4.07322 R17 2.68078 -0.00110 0.00000 -0.00301 -0.00301 2.67777 R18 2.04927 0.00014 0.00000 0.00073 0.00073 2.05000 R19 2.69511 0.00040 0.00000 0.00078 0.00078 2.69589 R20 2.69582 0.00033 0.00000 0.00050 0.00049 2.69631 R21 2.59292 -0.00081 0.00000 -0.00243 -0.00243 2.59050 R22 2.04869 -0.00006 0.00000 -0.00025 -0.00025 2.04844 R23 2.65805 -0.00056 0.00000 -0.00018 -0.00017 2.65787 R24 2.04150 0.00050 0.00000 0.00086 0.00086 2.04236 R25 2.65824 -0.00062 0.00000 -0.00057 -0.00057 2.65767 R26 2.67976 -0.00368 0.00000 -0.00978 -0.00978 2.66998 R27 2.59340 -0.00083 0.00000 -0.00233 -0.00234 2.59106 R28 2.04199 0.00039 0.00000 0.00073 0.00073 2.04272 R29 2.04358 0.00019 0.00000 0.00085 0.00085 2.04442 R30 2.35811 0.00190 0.00000 0.00340 0.00340 2.36151 R31 2.35910 0.00158 0.00000 0.00286 0.00286 2.36196 R32 2.61588 -0.00060 0.00000 -0.00201 -0.00201 2.61386 R33 2.04938 -0.00000 0.00000 -0.00007 -0.00007 2.04931 R34 2.04730 -0.00004 0.00000 -0.00016 -0.00016 2.04714 R35 1.82718 -0.00055 0.00000 -0.00144 -0.00144 1.82574 A1 1.84598 0.00011 0.00000 0.00062 0.00062 1.84660 A2 1.94123 -0.00024 0.00000 -0.00184 -0.00185 1.93939 A3 1.94169 -0.00024 0.00000 -0.00225 -0.00225 1.93944 A4 1.90998 0.00017 0.00000 0.00172 0.00172 1.91170 A5 1.91012 0.00014 0.00000 0.00165 0.00165 1.91177 A6 1.91350 0.00007 0.00000 0.00023 0.00023 1.91373 A7 2.07323 -0.00275 0.00000 -0.01410 -0.01410 2.05913 A8 2.17782 -0.00157 0.00000 -0.00758 -0.00758 2.17024 A9 2.02468 0.00083 0.00000 0.00392 0.00392 2.02860 A10 2.08068 0.00074 0.00000 0.00367 0.00367 2.08435 A11 2.09209 -0.00039 0.00000 -0.00240 -0.00240 2.08969 A12 2.11188 -0.00006 0.00000 -0.00072 -0.00073 2.11115 A13 2.07921 0.00045 0.00000 0.00313 0.00313 2.08234 A14 2.12673 -0.00013 0.00000 -0.00013 -0.00015 2.12659 A15 2.06369 -0.00009 0.00000 -0.00175 -0.00177 2.06192 A16 2.09252 0.00022 0.00000 0.00209 0.00208 2.09460 A17 2.15287 -0.00032 0.00000 -0.00167 -0.00167 2.15119 A18 2.04513 0.00033 0.00000 0.00145 0.00144 2.04657 A19 2.08498 -0.00001 0.00000 0.00032 0.00032 2.08530 A20 2.14404 -0.00027 0.00000 -0.00067 -0.00072 2.14332 A21 1.99029 0.00011 0.00000 -0.00156 -0.00162 1.98867 A22 1.70049 -0.00015 0.00000 -0.00306 -0.00306 1.69743 A23 2.06569 -0.00019 0.00000 -0.00610 -0.00619 2.05950 A24 1.88332 0.00063 0.00000 0.00988 0.00990 1.89322 A25 1.48596 0.00035 0.00000 0.01246 0.01248 1.49844 A26 2.19964 -0.00129 0.00000 -0.00742 -0.00747 2.19217 A27 2.06537 0.00061 0.00000 0.00513 0.00508 2.07045 A28 2.01817 0.00067 0.00000 0.00225 0.00220 2.02037 A29 2.08835 0.00018 0.00000 0.00043 0.00044 2.08879 A30 2.16487 -0.00058 0.00000 -0.00396 -0.00395 2.16092 A31 2.02996 0.00040 0.00000 0.00353 0.00351 2.03348 A32 2.13428 -0.00036 0.00000 -0.00185 -0.00186 2.13242 A33 2.06816 0.00034 0.00000 0.00240 0.00240 2.07056 A34 2.08072 0.00002 0.00000 -0.00051 -0.00051 2.08021 A35 2.08991 -0.00057 0.00000 -0.00280 -0.00282 2.08709 A36 2.10894 0.00027 0.00000 0.00106 0.00103 2.10997 A37 2.08423 0.00031 0.00000 0.00192 0.00189 2.08613 A38 2.08821 0.00142 0.00000 0.00594 0.00594 2.09415 A39 2.09935 -0.00091 0.00000 -0.00352 -0.00352 2.09583 A40 2.09562 -0.00051 0.00000 -0.00242 -0.00242 2.09320 A41 2.09864 -0.00073 0.00000 -0.00346 -0.00349 2.09515 A42 2.07968 0.00038 0.00000 0.00209 0.00208 2.08177 A43 2.10466 0.00035 0.00000 0.00157 0.00156 2.10622 A44 2.12502 -0.00016 0.00000 -0.00098 -0.00101 2.12401 A45 2.08679 0.00031 0.00000 0.00274 0.00275 2.08954 A46 2.07128 -0.00015 0.00000 -0.00172 -0.00171 2.06957 A47 2.08959 -0.00384 0.00000 -0.01809 -0.01815 2.07144 A48 2.08911 -0.00366 0.00000 -0.01604 -0.01609 2.07301 A49 2.10444 0.00750 0.00000 0.03430 0.03425 2.13869 A50 2.12535 -0.00034 0.00000 -0.00131 -0.00132 2.12403 A51 2.08118 0.00010 0.00000 0.00015 0.00015 2.08133 A52 2.07666 0.00023 0.00000 0.00116 0.00116 2.07782 A53 2.09634 -0.00021 0.00000 -0.00127 -0.00127 2.09507 A54 2.07673 0.00014 0.00000 0.00103 0.00103 2.07776 A55 2.11011 0.00007 0.00000 0.00025 0.00025 2.11036 A56 1.74405 0.00113 0.00000 0.01161 0.01161 1.75565 D1 3.13991 0.00000 0.00000 0.00062 0.00062 3.14053 D2 -1.07121 0.00015 0.00000 0.00207 0.00207 -1.06914 D3 1.06743 -0.00010 0.00000 -0.00053 -0.00053 1.06691 D4 -0.00496 0.00005 0.00000 0.00218 0.00219 -0.00278 D5 3.13313 0.00008 0.00000 0.00394 0.00393 3.13707 D6 -3.13930 0.00005 0.00000 0.00246 0.00245 -3.13685 D7 0.00584 0.00002 0.00000 -0.00060 -0.00060 0.00523 D8 0.00589 0.00001 0.00000 0.00065 0.00065 0.00655 D9 -3.13216 -0.00002 0.00000 -0.00241 -0.00240 -3.13456 D10 -3.13537 -0.00008 0.00000 -0.00309 -0.00309 -3.13846 D11 0.00226 -0.00002 0.00000 -0.00140 -0.00140 0.00086 D12 0.00293 -0.00005 0.00000 -0.00146 -0.00146 0.00147 D13 3.14056 0.00001 0.00000 0.00023 0.00023 3.14080 D14 -0.00958 0.00011 0.00000 0.00443 0.00442 -0.00516 D15 -3.12767 -0.00007 0.00000 -0.00587 -0.00586 -3.13353 D16 3.12853 0.00013 0.00000 0.00742 0.00742 3.13595 D17 0.01045 -0.00004 0.00000 -0.00287 -0.00286 0.00758 D18 3.12375 -0.00006 0.00000 -0.00295 -0.00296 3.12079 D19 0.00417 -0.00016 0.00000 -0.00832 -0.00832 -0.00415 D20 -0.04173 0.00012 0.00000 0.00746 0.00746 -0.03427 D21 3.12188 0.00001 0.00000 0.00209 0.00210 3.12397 D22 -0.49017 -0.00043 0.00000 0.00888 0.00888 -0.48128 D23 3.08644 0.00046 0.00000 0.03100 0.03100 3.11744 D24 1.55105 0.00013 0.00000 0.01881 0.01881 1.56985 D25 2.62894 -0.00032 0.00000 0.01438 0.01437 2.64331 D26 -0.07764 0.00058 0.00000 0.03649 0.03650 -0.04115 D27 -1.61304 0.00024 0.00000 0.02431 0.02430 -1.58874 D28 0.00490 0.00012 0.00000 0.00749 0.00749 0.01239 D29 -3.13702 0.00006 0.00000 0.00326 0.00327 -3.13375 D30 -3.11557 0.00002 0.00000 0.00237 0.00236 -3.11321 D31 0.02570 -0.00004 0.00000 -0.00186 -0.00186 0.02384 D32 -2.93627 0.00034 0.00000 0.01391 0.01389 -2.92238 D33 0.20819 0.00064 0.00000 0.03325 0.03324 0.24142 D34 -0.24733 -0.00052 0.00000 -0.00797 -0.00794 -0.25528 D35 2.89712 -0.00022 0.00000 0.01137 0.01141 2.90853 D36 1.39673 0.00019 0.00000 0.01026 0.01024 1.40697 D37 -1.74200 0.00049 0.00000 0.02960 0.02959 -1.71241 D38 1.85641 0.00005 0.00000 0.26569 0.26568 2.12209 D39 -2.19113 -0.00007 0.00000 0.26750 0.26745 -1.92368 D40 -0.12714 -0.00010 0.00000 0.26584 0.26590 0.13876 D41 3.11267 -0.00007 0.00000 -0.00532 -0.00533 3.10733 D42 -0.02693 -0.00012 0.00000 -0.00911 -0.00912 -0.03605 D43 -0.03172 -0.00037 0.00000 -0.02419 -0.02419 -0.05591 D44 3.11187 -0.00042 0.00000 -0.02799 -0.02797 3.08389 D45 -3.13315 -0.00010 0.00000 -0.00463 -0.00462 -3.13777 D46 0.00078 -0.00002 0.00000 0.00193 0.00194 0.00272 D47 0.00660 -0.00006 0.00000 -0.00113 -0.00112 0.00549 D48 3.14053 0.00003 0.00000 0.00543 0.00544 -3.13721 D49 3.11417 0.00012 0.00000 0.01643 0.01644 3.13061 D50 -0.04294 0.00017 0.00000 0.01945 0.01946 -0.02348 D51 -0.02549 0.00008 0.00000 0.01275 0.01277 -0.01272 D52 3.10058 0.00012 0.00000 0.01577 0.01579 3.11637 D53 0.01280 0.00001 0.00000 -0.00906 -0.00905 0.00375 D54 3.13860 0.00010 0.00000 0.00423 0.00423 -3.14036 D55 -3.12107 -0.00008 0.00000 -0.01567 -0.01566 -3.13673 D56 0.00473 0.00001 0.00000 -0.00239 -0.00238 0.00235 D57 -0.01434 0.00000 0.00000 0.00801 0.00802 -0.00632 D58 3.13215 0.00004 0.00000 0.00764 0.00765 3.13980 D59 -3.14036 -0.00008 0.00000 -0.00508 -0.00507 3.13776 D60 0.00613 -0.00004 0.00000 -0.00545 -0.00544 0.00069 D61 -0.00415 0.00002 0.00000 0.00338 0.00339 -0.00077 D62 -3.12453 -0.00005 0.00000 -0.00783 -0.00782 -3.13235 D63 3.13256 -0.00002 0.00000 0.00374 0.00375 3.13631 D64 0.01218 -0.00009 0.00000 -0.00747 -0.00746 0.00473 D65 0.22964 -0.00116 0.00000 -0.15342 -0.15342 0.07622 D66 -2.90175 -0.00218 0.00000 -0.17324 -0.17324 -3.07499 D67 -2.90704 -0.00112 0.00000 -0.15381 -0.15381 -3.06085 D68 0.24476 -0.00214 0.00000 -0.17363 -0.17363 0.07113 D69 0.02462 -0.00007 0.00000 -0.01407 -0.01406 0.01056 D70 -3.10159 -0.00011 0.00000 -0.01710 -0.01709 -3.11868 D71 -3.13850 -0.00000 0.00000 -0.00269 -0.00269 -3.14119 D72 0.01847 -0.00005 0.00000 -0.00573 -0.00571 0.01276 D73 -0.00848 -0.00001 0.00000 -0.00275 -0.00275 -0.01123 D74 3.13715 -0.00007 0.00000 -0.00447 -0.00447 3.13268 D75 3.13344 0.00005 0.00000 0.00147 0.00147 3.13491 D76 -0.00412 -0.00002 0.00000 -0.00026 -0.00026 -0.00437 Item Value Threshold Converged? Maximum Force 0.007502 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.399430 0.001800 NO RMS Displacement 0.053995 0.001200 NO Predicted change in Energy=-1.185949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009449 0.036272 -0.052440 2 8 0 -0.021098 0.084245 1.374301 3 6 0 1.174726 0.028515 2.025730 4 6 0 2.413674 -0.075794 1.390495 5 6 0 3.576341 -0.131189 2.151427 6 6 0 3.546908 -0.079268 3.549164 7 6 0 4.751787 -0.160662 4.383029 8 6 0 5.901049 -0.822505 3.979523 9 6 0 6.996813 -1.156149 4.813737 10 6 0 8.102003 -1.878256 4.273074 11 6 0 9.186033 -2.231359 5.034242 12 6 0 9.222102 -1.880919 6.395894 13 6 0 8.153653 -1.166063 6.966247 14 6 0 7.077098 -0.809668 6.195525 15 1 0 6.278339 -0.241481 6.653318 16 1 0 8.197221 -0.895176 8.011808 17 7 0 10.333190 -2.241393 7.190754 18 8 0 11.307790 -2.798674 6.641900 19 8 0 10.308152 -1.981522 8.413082 20 1 0 10.012763 -2.777629 4.602770 21 1 0 8.078824 -2.155574 3.225416 22 1 0 6.000747 -1.101851 2.936048 23 1 0 4.557396 -0.081435 5.444284 24 6 0 2.288650 0.037098 4.162230 25 6 0 1.121087 0.083887 3.422066 26 1 0 0.156615 0.165545 3.908548 27 1 0 2.228821 0.087509 5.243854 28 1 0 4.523837 -0.204294 1.631880 29 1 0 2.484467 -0.113927 0.312190 30 1 0 -1.051090 0.092335 -0.359102 31 1 0 0.540545 0.883037 -0.470389 32 1 0 0.427373 -0.898879 -0.411458 33 8 0 5.172017 1.951987 4.461122 34 1 0 5.150176 2.102243 5.415256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427594 0.000000 3 C 2.391887 1.362887 0.000000 4 C 2.822437 2.440080 1.396208 0.000000 5 C 4.212240 3.686720 2.410199 1.390640 0.000000 6 C 5.062863 4.181798 2.821297 2.438049 1.399010 7 C 6.510110 5.647376 4.288124 3.798583 2.522417 8 C 7.206124 6.533086 5.184561 4.407088 3.037124 9 C 8.613319 7.913240 6.563010 5.821590 4.453995 10 C 9.389949 8.845285 7.528180 6.626855 5.294832 11 C 10.750507 10.174894 8.850945 7.986752 6.647555 12 C 11.422704 10.701168 9.354385 8.641017 7.276790 13 C 10.832535 9.982969 8.633721 8.076202 6.723484 14 C 9.485349 8.627147 7.275145 6.736052 5.391694 15 H 9.196772 8.225389 6.894514 6.531492 5.251664 16 H 11.543359 10.609266 9.273714 8.829642 7.502018 17 N 12.830503 12.101694 10.756738 10.052440 8.689234 18 O 13.451060 12.821954 11.488298 10.681602 9.330333 19 O 13.497757 12.669066 11.325103 10.736447 9.378130 20 H 11.403235 10.922074 9.624265 8.681289 7.378365 21 H 8.998261 8.605356 7.340032 6.307642 5.052123 22 H 6.807998 6.333126 5.039532 4.038393 2.726822 23 H 7.147301 6.128199 4.810515 4.585714 3.436255 24 C 4.800490 3.620733 2.409467 2.776849 2.393699 25 C 3.654117 2.344766 1.398462 2.413205 2.772914 26 H 3.966574 2.541771 2.144838 3.390155 3.856170 27 H 5.750062 4.476113 3.386874 3.861245 3.380346 28 H 4.842055 4.561363 3.380216 2.127808 1.083062 29 H 2.524903 2.728590 2.161465 1.081299 2.138990 30 H 1.087290 2.016341 3.262783 3.885093 5.269329 31 H 1.092788 2.087197 2.713486 2.809068 4.137467 32 H 1.092802 2.087245 2.712652 2.805334 4.132036 33 O 7.133709 6.323399 5.060555 4.598815 3.495783 34 H 7.796517 6.866128 5.620804 5.332071 4.256496 6 7 8 9 10 6 C 0.000000 7 C 1.467545 0.000000 8 C 2.505911 1.386239 0.000000 9 C 3.828924 2.493321 1.417014 0.000000 10 C 4.950686 3.766453 2.458654 1.426604 0.000000 11 C 6.215842 4.937045 3.726717 2.448956 1.370832 12 C 6.599821 5.195636 4.241282 2.824964 2.400207 13 C 5.837780 4.388227 3.756697 2.443701 2.786228 14 C 4.472019 3.018845 2.508768 1.426826 2.426547 15 H 4.137970 2.736988 2.762085 2.176437 3.416188 16 H 6.496638 5.057526 4.640798 3.425893 3.866994 17 N 7.999349 6.585198 5.654124 4.237851 3.690925 18 O 8.785867 7.419082 6.342423 4.962316 4.090914 19 O 8.543458 7.101412 6.357854 4.959988 4.692273 20 H 7.085092 5.880024 4.595339 3.430694 2.137423 21 H 4.995410 4.048324 2.662415 2.166186 1.083988 22 H 2.728170 2.130609 1.084811 2.126220 2.608777 23 H 2.147690 1.081816 2.121347 2.739225 4.143010 24 C 1.404495 2.480908 3.717758 4.900520 6.121760 25 C 2.434622 3.763673 4.896973 6.164300 7.301192 26 H 3.418067 4.631107 5.829220 7.025280 8.212137 27 H 2.153403 2.677306 3.988975 4.946255 6.269044 28 H 2.155458 2.760921 2.791116 4.140755 4.751981 29 H 3.407048 4.659898 5.062059 6.458438 7.096348 30 H 6.037017 7.498345 8.245777 9.648094 10.446022 31 H 5.110877 6.509957 7.172559 8.588578 9.343491 32 H 5.107816 6.498663 7.017669 8.397999 9.044554 33 O 2.756564 2.155453 2.908820 3.621426 4.826069 34 H 3.288124 2.518917 3.343545 3.793285 5.085492 11 12 13 14 15 11 C 0.000000 12 C 1.406486 0.000000 13 C 2.435838 1.406380 0.000000 14 C 2.795960 2.405986 1.371131 0.000000 15 H 3.877590 3.379314 2.114138 1.081862 0.000000 16 H 3.410136 2.152498 1.080960 2.135619 2.440271 17 N 2.442665 1.412891 2.440721 3.693569 4.553054 18 O 2.721812 2.291917 3.566398 4.696184 5.642228 19 O 3.569051 2.293180 2.720325 4.090294 4.729049 20 H 1.080769 2.155117 3.411666 3.876580 4.958096 21 H 2.122147 3.381486 3.870213 3.411227 4.319260 22 H 3.977972 4.791097 4.569642 3.445010 3.825623 23 H 5.120018 5.089517 4.052882 2.728293 2.109271 24 C 7.313016 7.532649 6.611230 5.270725 4.711767 25 C 8.544170 8.850455 7.973743 6.630580 6.094596 26 H 9.409715 9.620705 8.664602 7.353530 6.721231 27 H 7.336477 7.355806 6.296167 5.021593 4.300398 28 H 6.117282 6.897868 6.523498 5.264264 5.319257 29 H 8.467130 9.248212 8.804722 7.495995 7.390509 30 H 11.801966 12.452396 11.830959 10.480657 10.149187 31 H 10.711905 11.408538 10.837979 9.488213 9.215966 32 H 10.399292 11.164752 10.686314 9.374381 9.196577 33 O 5.825906 5.902347 4.988791 3.776801 3.292563 34 H 5.934090 5.779949 4.701943 3.577859 2.880728 16 17 18 19 20 16 H 0.000000 17 N 2.654956 0.000000 18 O 3.895585 1.249659 0.000000 19 O 2.407737 1.249897 2.191825 0.000000 20 H 4.296669 2.662309 2.415696 3.903783 0.000000 21 H 4.950976 4.562175 4.744698 5.649077 2.454420 22 H 5.534487 6.178280 6.691581 7.023209 4.656444 23 H 4.527988 6.409007 7.374651 6.745019 6.143178 24 C 7.113339 8.892587 9.774213 9.298224 8.232782 25 C 8.490935 10.221193 11.065505 10.657313 9.415107 26 H 9.089182 10.960334 11.857762 11.311694 10.309602 27 H 6.651995 8.654190 9.628720 8.921910 8.319241 28 H 7.394224 8.294543 8.823441 9.088538 6.751041 29 H 9.619252 10.650972 11.185889 11.415883 9.065298 30 H 12.513135 13.858154 14.495305 14.501188 12.460566 31 H 11.564359 12.819949 13.419136 13.510289 11.351667 32 H 11.459579 12.558710 13.105058 13.291892 10.979612 33 O 5.464940 7.188396 8.060538 7.580920 6.769207 34 H 5.001109 6.991652 7.964913 7.229717 6.936717 21 22 23 24 25 21 H 0.000000 22 H 2.347866 0.000000 23 H 4.650364 3.068510 0.000000 24 C 6.261913 4.071902 2.608625 0.000000 25 C 7.311906 5.045123 3.990604 1.383198 0.000000 26 H 8.283458 6.058542 4.667587 2.150913 1.083300 27 H 6.582405 4.579080 2.343284 1.084450 2.132135 28 H 4.357153 2.165115 3.814530 3.384819 3.855713 29 H 6.629634 4.497204 5.535022 3.857973 3.401361 30 H 10.062664 7.874801 8.072459 5.621330 4.360694 31 H 8.928482 6.734790 7.214476 5.023211 4.015828 32 H 8.564511 6.504574 7.212144 5.025836 4.017832 33 O 5.181559 3.512630 2.340763 3.474182 4.580336 34 H 5.612610 4.139585 2.262892 3.744760 4.927487 26 27 28 29 30 26 H 0.000000 27 H 2.466409 0.000000 28 H 4.938890 4.289360 0.000000 29 H 4.293109 4.942392 2.430798 0.000000 30 H 4.435847 6.492376 5.927209 3.604628 0.000000 31 H 4.453907 6.011299 4.633405 2.320604 1.780701 32 H 4.457439 6.016704 4.630194 2.317639 1.780758 33 O 5.352661 3.570904 3.615840 5.357664 8.088259 34 H 5.563868 3.552865 4.475081 6.169173 8.708538 31 32 33 34 31 H 0.000000 32 H 1.786478 0.000000 33 O 6.849306 7.374356 0.000000 34 H 7.574694 8.078502 0.966139 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.951574 1.220392 -0.091129 2 8 0 -6.268324 0.063529 -0.573688 3 6 0 -4.926022 -0.024134 -0.354597 4 6 0 -4.171231 0.945096 0.308940 5 6 0 -2.803020 0.759597 0.474672 6 6 0 -2.149910 -0.382286 -0.001542 7 6 0 -0.704637 -0.598044 0.133812 8 6 0 0.206203 0.444047 0.211749 9 6 0 1.612720 0.321031 0.091303 10 6 0 2.431459 1.487812 0.150362 11 6 0 3.796172 1.428635 0.035301 12 6 0 4.423852 0.183984 -0.151953 13 6 0 3.652290 -0.990301 -0.212398 14 6 0 2.288486 -0.922763 -0.087995 15 1 0 1.720035 -1.842805 -0.116477 16 1 0 4.147283 -1.941648 -0.348027 17 7 0 5.829566 0.110969 -0.274015 18 8 0 6.499277 1.156096 -0.129638 19 8 0 6.356088 -0.997414 -0.511725 20 1 0 4.396587 2.325949 0.084208 21 1 0 1.954002 2.450920 0.289956 22 1 0 -0.165037 1.445881 0.399699 23 1 0 -0.362379 -1.542856 -0.266834 24 6 0 -2.934470 -1.346612 -0.655107 25 6 0 -4.294765 -1.174756 -0.837588 26 1 0 -4.886391 -1.923153 -1.350834 27 1 0 -2.462505 -2.247858 -1.030654 28 1 0 -2.243825 1.524093 0.999906 29 1 0 -4.634894 1.841075 0.698100 30 1 0 -7.993863 1.086655 -0.370319 31 1 0 -6.871805 1.299977 0.995835 32 1 0 -6.562608 2.129846 -0.555687 33 8 0 -0.756817 -1.603529 2.039659 34 1 0 -0.336670 -2.442500 1.809379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802546 0.0992697 0.0958959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.3363935824 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.97D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.006680 -0.000152 -0.000139 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= 22244187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2654 566. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2367 2082. Error on total polarization charges = 0.02536 SCF Done: E(RB3LYP) = -935.950936091 A.U. after 15 cycles NFock= 15 Conv=0.77D-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 -0.000819748 0.000031154 -0.000418105 2 8 0.000065829 0.000020416 -0.000047407 3 6 -0.000210749 -0.000009122 0.000117783 4 6 0.000464059 -0.000037751 -0.000085525 5 6 0.000405522 -0.000110662 0.000276166 6 6 0.000467877 0.000316980 -0.000028140 7 6 0.000492655 0.001013853 0.000131792 8 6 -0.000405422 -0.000565619 -0.000183635 9 6 -0.000618473 0.000289692 -0.000237180 10 6 0.000116995 0.000004504 -0.000041543 11 6 -0.000460549 0.000602482 -0.000296372 12 6 0.000021406 -0.000447047 0.000374801 13 6 -0.000864700 -0.000349288 -0.000280751 14 6 0.000169641 0.000195205 0.000091128 15 1 0.000105261 -0.000123723 -0.000081985 16 1 0.000042941 -0.000042089 -0.000336451 17 7 -0.002927837 0.002603691 -0.002893314 18 8 0.001141020 -0.000828007 0.004338888 19 8 0.003948222 -0.002034777 -0.000357843 20 1 -0.000183561 0.000080308 0.000175094 21 1 -0.000196546 0.000080213 -0.000043838 22 1 -0.000096714 0.000277298 0.000148738 23 1 -0.000209324 -0.000191634 -0.000668014 24 6 -0.000030595 -0.000009959 0.000051522 25 6 0.000117861 0.000035646 0.000144432 26 1 -0.000034706 0.000030393 -0.000072095 27 1 0.000103574 0.000049798 -0.000035966 28 1 -0.000032687 0.000038506 0.000102584 29 1 0.000250678 0.000051867 0.000543553 30 1 0.000041453 -0.000005273 -0.000116862 31 1 -0.000137161 -0.000042402 -0.000059583 32 1 -0.000148167 0.000049382 -0.000078628 33 8 -0.001043718 -0.001110812 -0.000261742 34 1 0.000465661 0.000136776 0.000128498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338888 RMS 0.000854787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006902613 RMS 0.000808489 Search for a saddle point. Step number 8 out of a maximum of 177 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 --- -0.00616 0.00060 0.01079 0.01331 0.01675 Eigenvalues --- 0.01694 0.01800 0.01873 0.01977 0.02004 Eigenvalues --- 0.02007 0.02015 0.02034 0.02088 0.02112 Eigenvalues --- 0.02147 0.02150 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02185 0.02188 0.02218 0.02286 Eigenvalues --- 0.02295 0.03482 0.05994 0.07290 0.10045 Eigenvalues --- 0.10603 0.10658 0.11931 0.15982 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16059 0.18393 0.19691 0.22000 0.22002 Eigenvalues --- 0.22013 0.22935 0.22960 0.23998 0.24028 Eigenvalues --- 0.24998 0.24999 0.24999 0.25003 0.25006 Eigenvalues --- 0.25137 0.26134 0.34437 0.34442 0.34972 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35787 0.35790 0.35802 Eigenvalues --- 0.35878 0.38446 0.39443 0.41385 0.41911 Eigenvalues --- 0.42305 0.42629 0.43044 0.43772 0.44440 Eigenvalues --- 0.44862 0.45545 0.45846 0.46555 0.47886 Eigenvalues --- 0.48594 0.51421 0.52166 0.54012 0.79559 Eigenvalues --- 0.80500 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 D68 1 0.53035 0.38201 0.37967 0.37436 0.22366 D66 D67 D65 A25 D33 1 0.22232 0.16805 0.16671 -0.12779 -0.11245 RFO step: Lambda0=8.839260173D-05 Lambda=-1.70492080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05633635 RMS(Int)= 0.01941749 Iteration 2 RMS(Cart)= 0.02021506 RMS(Int)= 0.00123174 Iteration 3 RMS(Cart)= 0.00121403 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00004406 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69776 0.00067 0.00000 0.00374 0.00374 2.70151 R2 2.05468 -0.00001 0.00000 -0.00007 -0.00007 2.05461 R3 2.06507 -0.00008 0.00000 -0.00064 -0.00064 2.06443 R4 2.06510 -0.00007 0.00000 -0.00052 -0.00052 2.06458 R5 2.57548 0.00122 0.00000 0.00423 0.00423 2.57971 R6 2.63845 0.00081 0.00000 0.00278 0.00278 2.64123 R7 2.64271 0.00020 0.00000 0.00144 0.00144 2.64415 R8 2.62793 0.00031 0.00000 0.00186 0.00186 2.62979 R9 2.04336 -0.00053 0.00000 -0.00290 -0.00290 2.04045 R10 2.64375 -0.00043 0.00000 -0.00224 -0.00224 2.64151 R11 2.04669 -0.00008 0.00000 -0.00034 -0.00034 2.04636 R12 2.77326 -0.00055 0.00000 0.00046 0.00046 2.77372 R13 2.65411 -0.00010 0.00000 -0.00063 -0.00063 2.65348 R14 2.61961 -0.00018 0.00000 0.00686 0.00686 2.62647 R15 2.04434 -0.00063 0.00000 -0.00104 -0.00104 2.04329 R16 4.07322 -0.00108 0.00000 -0.07151 -0.07151 4.00171 R17 2.67777 0.00046 0.00000 -0.00186 -0.00186 2.67591 R18 2.05000 -0.00022 0.00000 -0.00101 -0.00101 2.04899 R19 2.69589 -0.00005 0.00000 0.00108 0.00107 2.69696 R20 2.69631 0.00017 0.00000 0.00208 0.00207 2.69838 R21 2.59050 0.00052 0.00000 0.00017 0.00017 2.59067 R22 2.04844 0.00002 0.00000 0.00011 0.00011 2.04855 R23 2.65787 0.00048 0.00000 0.00563 0.00564 2.66351 R24 2.04236 -0.00025 0.00000 -0.00245 -0.00245 2.03991 R25 2.65767 0.00062 0.00000 0.00586 0.00587 2.66354 R26 2.66998 0.00238 0.00000 0.00654 0.00654 2.67652 R27 2.59106 0.00055 0.00000 0.00069 0.00069 2.59175 R28 2.04272 -0.00033 0.00000 -0.00267 -0.00267 2.04005 R29 2.04442 -0.00018 0.00000 -0.00055 -0.00055 2.04387 R30 2.36151 -0.00065 0.00000 0.00058 0.00058 2.36209 R31 2.36196 -0.00085 0.00000 -0.00020 -0.00020 2.36176 R32 2.61386 0.00008 0.00000 -0.00047 -0.00047 2.61340 R33 2.04931 -0.00004 0.00000 -0.00031 -0.00031 2.04901 R34 2.04714 0.00000 0.00000 -0.00007 -0.00007 2.04707 R35 1.82574 0.00014 0.00000 0.00021 0.00021 1.82595 A1 1.84660 0.00009 0.00000 0.00011 0.00011 1.84671 A2 1.93939 0.00011 0.00000 0.00151 0.00151 1.94090 A3 1.93944 0.00014 0.00000 0.00130 0.00130 1.94074 A4 1.91170 -0.00016 0.00000 -0.00211 -0.00211 1.90959 A5 1.91177 -0.00018 0.00000 -0.00209 -0.00209 1.90969 A6 1.91373 -0.00002 0.00000 0.00110 0.00110 1.91483 A7 2.05913 0.00295 0.00000 0.02232 0.02232 2.08146 A8 2.17024 0.00159 0.00000 0.01238 0.01238 2.18262 A9 2.02860 -0.00093 0.00000 -0.00809 -0.00809 2.02051 A10 2.08435 -0.00066 0.00000 -0.00429 -0.00429 2.08006 A11 2.08969 0.00023 0.00000 0.00172 0.00171 2.09141 A12 2.11115 0.00018 0.00000 0.00282 0.00282 2.11398 A13 2.08234 -0.00040 0.00000 -0.00454 -0.00454 2.07780 A14 2.12659 0.00001 0.00000 0.00009 0.00009 2.12668 A15 2.06192 0.00007 0.00000 -0.00024 -0.00024 2.06168 A16 2.09460 -0.00008 0.00000 0.00017 0.00017 2.09477 A17 2.15119 -0.00002 0.00000 -0.00048 -0.00049 2.15070 A18 2.04657 0.00003 0.00000 -0.00030 -0.00031 2.04626 A19 2.08530 -0.00001 0.00000 0.00089 0.00088 2.08619 A20 2.14332 0.00012 0.00000 -0.00255 -0.00271 2.14060 A21 1.98867 -0.00013 0.00000 -0.00644 -0.00664 1.98203 A22 1.69743 -0.00073 0.00000 -0.00689 -0.00684 1.69058 A23 2.05950 0.00001 0.00000 -0.00719 -0.00756 2.05195 A24 1.89322 0.00056 0.00000 0.01222 0.01225 1.90547 A25 1.49844 0.00013 0.00000 0.03150 0.03152 1.52996 A26 2.19217 0.00038 0.00000 0.00103 0.00096 2.19313 A27 2.07045 -0.00036 0.00000 -0.00150 -0.00157 2.06888 A28 2.02037 -0.00002 0.00000 0.00006 -0.00001 2.02036 A29 2.08879 -0.00013 0.00000 -0.00051 -0.00049 2.08829 A30 2.16092 0.00085 0.00000 0.00637 0.00639 2.16731 A31 2.03348 -0.00072 0.00000 -0.00586 -0.00590 2.02758 A32 2.13242 0.00035 0.00000 0.00249 0.00246 2.13488 A33 2.07056 -0.00040 0.00000 -0.00391 -0.00390 2.06666 A34 2.08021 0.00004 0.00000 0.00143 0.00144 2.08165 A35 2.08709 0.00078 0.00000 0.00757 0.00753 2.09462 A36 2.10997 -0.00032 0.00000 -0.00314 -0.00317 2.10680 A37 2.08613 -0.00046 0.00000 -0.00440 -0.00443 2.08170 A38 2.09415 -0.00145 0.00000 -0.01364 -0.01364 2.08051 A39 2.09583 0.00049 0.00000 0.00514 0.00513 2.10096 A40 2.09320 0.00096 0.00000 0.00850 0.00850 2.10170 A41 2.09515 0.00069 0.00000 0.00713 0.00709 2.10225 A42 2.08177 -0.00038 0.00000 -0.00381 -0.00383 2.07794 A43 2.10622 -0.00032 0.00000 -0.00320 -0.00322 2.10300 A44 2.12401 0.00035 0.00000 0.00248 0.00245 2.12646 A45 2.08954 -0.00019 0.00000 -0.00028 -0.00027 2.08926 A46 2.06957 -0.00015 0.00000 -0.00213 -0.00212 2.06745 A47 2.07144 0.00349 0.00000 0.02763 0.02763 2.09907 A48 2.07301 0.00342 0.00000 0.02889 0.02889 2.10191 A49 2.13869 -0.00690 0.00000 -0.05654 -0.05654 2.08215 A50 2.12403 0.00011 0.00000 0.00048 0.00048 2.12451 A51 2.08133 -0.00015 0.00000 -0.00173 -0.00173 2.07960 A52 2.07782 0.00004 0.00000 0.00125 0.00125 2.07907 A53 2.09507 0.00029 0.00000 0.00227 0.00227 2.09734 A54 2.07776 -0.00023 0.00000 -0.00193 -0.00193 2.07583 A55 2.11036 -0.00006 0.00000 -0.00034 -0.00034 2.11002 A56 1.75565 0.00037 0.00000 0.01391 0.01391 1.76956 D1 3.14053 0.00000 0.00000 0.00139 0.00139 -3.14126 D2 -1.06914 -0.00007 0.00000 -0.00026 -0.00026 -1.06940 D3 1.06691 0.00008 0.00000 0.00313 0.00313 1.07004 D4 -0.00278 0.00004 0.00000 0.00551 0.00551 0.00274 D5 3.13707 0.00002 0.00000 0.00510 0.00510 -3.14102 D6 -3.13685 0.00000 0.00000 0.00153 0.00153 -3.13532 D7 0.00523 0.00003 0.00000 0.00105 0.00104 0.00627 D8 0.00655 0.00002 0.00000 0.00196 0.00196 0.00850 D9 -3.13456 0.00004 0.00000 0.00148 0.00148 -3.13308 D10 -3.13846 -0.00001 0.00000 -0.00207 -0.00208 -3.14054 D11 0.00086 -0.00001 0.00000 -0.00178 -0.00178 -0.00092 D12 0.00147 -0.00002 0.00000 -0.00245 -0.00245 -0.00098 D13 3.14080 -0.00002 0.00000 -0.00216 -0.00216 3.13864 D14 -0.00516 -0.00001 0.00000 0.00147 0.00147 -0.00370 D15 -3.13353 0.00002 0.00000 -0.00037 -0.00038 -3.13390 D16 3.13595 -0.00003 0.00000 0.00194 0.00194 3.13789 D17 0.00758 -0.00000 0.00000 0.00010 0.00010 0.00768 D18 3.12079 0.00001 0.00000 0.00356 0.00355 3.12435 D19 -0.00415 -0.00000 0.00000 -0.00426 -0.00426 -0.00841 D20 -0.03427 -0.00001 0.00000 0.00543 0.00543 -0.02884 D21 3.12397 -0.00003 0.00000 -0.00239 -0.00239 3.12159 D22 -0.48128 -0.00004 0.00000 0.00248 0.00249 -0.47880 D23 3.11744 -0.00004 0.00000 0.04233 0.04231 -3.12343 D24 1.56985 0.00015 0.00000 0.01146 0.01147 1.58132 D25 2.64331 -0.00002 0.00000 0.01045 0.01046 2.65377 D26 -0.04115 -0.00002 0.00000 0.05030 0.05028 0.00913 D27 -1.58874 0.00017 0.00000 0.01943 0.01944 -1.56930 D28 0.01239 0.00000 0.00000 0.00375 0.00375 0.01615 D29 -3.13375 0.00003 0.00000 0.00378 0.00378 -3.12997 D30 -3.11321 -0.00001 0.00000 -0.00374 -0.00374 -3.11695 D31 0.02384 0.00002 0.00000 -0.00372 -0.00372 0.02012 D32 -2.92238 -0.00018 0.00000 0.01897 0.01893 -2.90345 D33 0.24142 -0.00008 0.00000 0.04227 0.04222 0.28364 D34 -0.25528 -0.00021 0.00000 -0.02215 -0.02209 -0.27736 D35 2.90853 -0.00012 0.00000 0.00114 0.00120 2.90973 D36 1.40697 0.00027 0.00000 0.01967 0.01966 1.42663 D37 -1.71241 0.00036 0.00000 0.04296 0.04294 -1.66947 D38 2.12209 0.00022 0.00000 0.32843 0.32843 2.45052 D39 -1.92368 0.00022 0.00000 0.32710 0.32691 -1.59677 D40 0.13876 0.00033 0.00000 0.33139 0.33158 0.47034 D41 3.10733 0.00001 0.00000 -0.01041 -0.01041 3.09692 D42 -0.03605 0.00001 0.00000 -0.01095 -0.01094 -0.04700 D43 -0.05591 -0.00008 0.00000 -0.03313 -0.03314 -0.08904 D44 3.08389 -0.00008 0.00000 -0.03367 -0.03367 3.05022 D45 -3.13777 0.00004 0.00000 0.00532 0.00529 -3.13248 D46 0.00272 0.00001 0.00000 0.00550 0.00547 0.00819 D47 0.00549 0.00004 0.00000 0.00580 0.00577 0.01126 D48 -3.13721 0.00001 0.00000 0.00598 0.00596 -3.13126 D49 3.13061 -0.00004 0.00000 0.01148 0.01145 -3.14113 D50 -0.02348 0.00001 0.00000 0.01806 0.01804 -0.00544 D51 -0.01272 -0.00004 0.00000 0.01097 0.01094 -0.00179 D52 3.11637 0.00001 0.00000 0.01754 0.01753 3.13390 D53 0.00375 -0.00002 0.00000 -0.01615 -0.01618 -0.01243 D54 -3.14036 -0.00003 0.00000 -0.00167 -0.00169 3.14114 D55 -3.13673 0.00001 0.00000 -0.01633 -0.01636 3.13010 D56 0.00235 0.00000 0.00000 -0.00185 -0.00187 0.00048 D57 -0.00632 0.00002 0.00000 0.01021 0.01020 0.00388 D58 3.13980 0.00001 0.00000 0.01108 0.01108 -3.13231 D59 3.13776 0.00002 0.00000 -0.00407 -0.00408 3.13367 D60 0.00069 0.00002 0.00000 -0.00319 -0.00321 -0.00252 D61 -0.00077 -0.00002 0.00000 0.00611 0.00611 0.00534 D62 -3.13235 0.00002 0.00000 -0.00719 -0.00720 -3.13955 D63 3.13631 -0.00002 0.00000 0.00523 0.00522 3.14153 D64 0.00473 0.00003 0.00000 -0.00807 -0.00808 -0.00336 D65 0.07622 -0.00107 0.00000 -0.24029 -0.24029 -0.16407 D66 -3.07499 0.00013 0.00000 -0.24188 -0.24188 2.96631 D67 -3.06085 -0.00107 0.00000 -0.23936 -0.23935 2.98298 D68 0.07113 0.00013 0.00000 -0.24095 -0.24094 -0.16982 D69 0.01056 0.00004 0.00000 -0.01681 -0.01682 -0.00626 D70 -3.11868 -0.00001 0.00000 -0.02332 -0.02335 3.14116 D71 -3.14119 -0.00001 0.00000 -0.00332 -0.00332 3.13868 D72 0.01276 -0.00005 0.00000 -0.00983 -0.00985 0.00291 D73 -0.01123 0.00001 0.00000 -0.00047 -0.00047 -0.01170 D74 3.13268 0.00001 0.00000 -0.00077 -0.00077 3.13191 D75 3.13491 -0.00002 0.00000 -0.00049 -0.00049 3.13442 D76 -0.00437 -0.00002 0.00000 -0.00079 -0.00079 -0.00516 Item Value Threshold Converged? Maximum Force 0.006903 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.431728 0.001800 NO RMS Displacement 0.070271 0.001200 NO Predicted change in Energy=-1.294043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050860 0.024300 -0.067738 2 8 0 -0.024600 0.071141 1.360829 3 6 0 1.176425 0.023443 2.007996 4 6 0 2.422713 -0.066848 1.381804 5 6 0 3.581697 -0.115927 2.150544 6 6 0 3.542826 -0.073154 3.547174 7 6 0 4.744011 -0.143974 4.387731 8 6 0 5.906571 -0.788251 3.981404 9 6 0 6.994400 -1.134420 4.819220 10 6 0 8.105866 -1.845643 4.275514 11 6 0 9.182460 -2.217298 5.038565 12 6 0 9.224609 -1.884927 6.407638 13 6 0 8.148465 -1.174094 6.976216 14 6 0 7.069843 -0.815124 6.208938 15 1 0 6.261816 -0.270620 6.678404 16 1 0 8.184092 -0.919099 8.024609 17 7 0 10.338216 -2.255243 7.200609 18 8 0 11.208614 -3.026992 6.743199 19 8 0 10.467754 -1.805382 8.359412 20 1 0 10.009394 -2.755230 4.600302 21 1 0 8.090896 -2.098179 3.221400 22 1 0 6.029641 -1.020175 2.929394 23 1 0 4.532163 -0.115194 5.447648 24 6 0 2.280067 0.032552 4.152100 25 6 0 1.116962 0.073465 3.405061 26 1 0 0.149141 0.146214 3.886193 27 1 0 2.214635 0.079179 5.233408 28 1 0 4.532841 -0.178406 1.636676 29 1 0 2.505550 -0.099556 0.305721 30 1 0 -1.100483 0.076043 -0.346547 31 1 0 0.482157 0.873872 -0.500822 32 1 0 0.378338 -0.908750 -0.440329 33 8 0 5.103702 1.940300 4.491214 34 1 0 5.378636 2.040984 5.412036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429575 0.000000 3 C 2.411410 1.365123 0.000000 4 C 2.868456 2.451290 1.397678 0.000000 5 C 4.258627 3.696488 2.413520 1.391623 0.000000 6 C 5.098202 4.186581 2.824581 2.437934 1.397826 7 C 6.547542 5.652262 4.291718 3.798681 2.521263 8 C 7.248915 6.541006 5.189169 4.406315 3.034651 9 C 8.652206 7.917084 6.564485 5.818579 4.450360 10 C 9.428293 8.847256 7.526771 6.620869 5.289189 11 C 10.786718 10.175100 8.848835 7.980634 6.642663 12 C 11.472138 10.716546 9.368671 8.650446 7.286609 13 C 10.875769 9.994107 8.644457 8.081316 6.727718 14 C 9.529203 8.638331 7.285842 6.742178 5.396907 15 H 9.243770 8.240900 6.910889 6.544785 5.263885 16 H 11.584063 10.619283 9.284149 8.834403 7.505449 17 N 12.882471 12.120357 10.774695 10.064927 8.702320 18 O 13.508330 12.835631 11.505308 10.709765 9.366784 19 O 13.601685 12.751118 11.402364 10.790376 9.424547 20 H 11.433507 10.916208 9.615738 8.668556 7.367668 21 H 9.033910 8.604008 7.333726 6.295929 5.040727 22 H 6.859025 6.348638 5.048943 4.039034 2.723362 23 H 7.172381 6.123799 4.807433 4.580743 3.431368 24 C 4.820822 3.619969 2.411492 2.775747 2.392178 25 C 3.664227 2.341379 1.399225 2.412104 2.772112 26 H 3.960863 2.532447 2.144297 3.389173 3.855339 27 H 5.765208 4.473377 3.388845 3.859984 3.378014 28 H 4.894531 4.572596 3.382921 2.128391 1.082885 29 H 2.586511 2.746643 2.163202 1.079762 2.135822 30 H 1.087254 2.018088 3.275813 3.926898 5.309909 31 H 1.092447 2.089718 2.738504 2.862689 4.197212 32 H 1.092528 2.089669 2.738653 2.865037 4.195557 33 O 7.143151 6.292261 5.026352 4.569986 3.467463 34 H 7.973353 7.034737 5.772048 5.424316 4.303322 6 7 8 9 10 6 C 0.000000 7 C 1.467787 0.000000 8 C 2.507431 1.389871 0.000000 9 C 3.828544 2.496280 1.416030 0.000000 10 C 4.949094 3.769660 2.457941 1.427169 0.000000 11 C 6.215069 4.941871 3.727092 2.451193 1.370923 12 C 6.614184 5.214086 4.254255 2.839043 2.408128 13 C 5.846563 4.399057 3.760832 2.446644 2.783268 14 C 4.480553 3.029312 2.513132 1.427921 2.423518 15 H 4.151686 2.750809 2.769107 2.177015 3.413957 16 H 6.504183 5.065753 4.642384 3.425820 3.862682 17 N 8.017881 6.607939 5.670522 4.255392 3.702342 18 O 8.814989 7.459967 6.383661 5.004310 4.136677 19 O 8.608884 7.162106 6.403585 5.004732 4.717877 20 H 7.079486 5.881165 4.591862 3.430035 2.134539 21 H 4.989168 4.047330 2.657967 2.164293 1.084046 22 H 2.731803 2.132444 1.084278 2.124913 2.608476 23 H 2.142979 1.081264 2.119405 2.737947 4.140013 24 C 1.404161 2.481472 3.722148 4.902224 6.122318 25 C 2.434442 3.764094 4.900518 6.164666 7.299688 26 H 3.417624 4.631262 5.833549 7.026246 8.211488 27 H 2.151902 2.676324 3.993788 4.948790 6.271292 28 H 2.154347 2.759363 2.785102 4.135435 4.744434 29 H 3.403478 4.655695 5.054888 6.449217 7.083193 30 H 6.061654 7.524621 8.281122 9.678714 10.479179 31 H 5.162444 6.564859 7.230302 8.645542 9.398409 32 H 5.158720 6.553942 7.080085 8.454943 9.101189 33 O 2.716899 2.117612 2.889549 3.624394 4.836618 34 H 3.364148 2.495194 3.214031 3.611830 4.882144 11 12 13 14 15 11 C 0.000000 12 C 1.409471 0.000000 13 C 2.431443 1.409486 0.000000 14 C 2.792672 2.413913 1.371495 0.000000 15 H 3.874119 3.384885 2.112913 1.081569 0.000000 16 H 3.405660 2.151766 1.079546 2.132843 2.434736 17 N 2.451866 1.416353 2.452395 3.706698 4.563821 18 O 2.768877 2.313695 3.584974 4.723051 5.663267 19 O 3.584646 2.315418 2.773240 4.141370 4.782385 20 H 1.079474 2.154015 3.407054 3.872039 4.953397 21 H 2.123156 3.388642 3.867284 3.407956 4.316988 22 H 3.977685 4.801437 4.570544 3.446662 3.830250 23 H 5.119713 5.106132 4.066377 2.740308 2.128524 24 C 7.313732 7.549228 6.623421 5.281202 4.725298 25 C 8.542142 8.864802 7.984458 6.639888 6.107592 26 H 9.408242 9.635733 8.676441 7.363113 6.733126 27 H 7.339098 7.374027 6.310183 5.032344 4.311618 28 H 6.111374 6.905576 6.524938 5.267577 5.330749 29 H 8.453744 9.250227 8.802990 7.496185 7.399317 30 H 11.832066 12.492876 11.862914 10.512983 10.182022 31 H 10.767331 11.479036 10.902868 9.553596 9.287390 32 H 10.451945 11.229607 10.744785 9.433863 9.257369 33 O 5.849913 5.940279 5.014505 3.795872 3.318613 34 H 5.722021 5.585294 4.522758 3.413589 2.779786 16 17 18 19 20 16 H 0.000000 17 N 2.665427 0.000000 18 O 3.902942 1.249966 0.000000 19 O 2.472388 1.249792 2.157163 0.000000 20 H 4.292899 2.668278 2.470625 3.904257 0.000000 21 H 4.946688 4.572660 4.794364 5.668717 2.452289 22 H 5.532909 6.191323 6.737520 7.056805 4.651966 23 H 4.541318 6.431401 7.398109 6.823954 6.139043 24 C 7.124568 8.914099 9.787417 9.387102 8.228919 25 C 8.501160 10.240145 11.072372 10.747696 9.407734 26 H 9.100649 10.980418 11.855111 11.414561 10.303054 27 H 6.664967 8.678247 9.634284 9.024270 8.318231 28 H 7.394995 8.304997 8.874512 9.114024 6.739120 29 H 9.617626 10.655380 11.214024 11.452881 9.044541 30 H 12.540729 13.901018 14.539848 14.599918 12.486665 31 H 11.628307 12.893614 13.518485 13.615958 11.400004 32 H 11.514559 12.625218 13.167570 13.417739 11.026091 33 O 5.490887 7.234883 8.186291 7.600404 6.791592 34 H 4.843368 6.801028 7.838687 7.027139 6.716138 21 22 23 24 25 21 H 0.000000 22 H 2.344383 0.000000 23 H 4.642520 3.066437 0.000000 24 C 6.258749 4.081978 2.602347 0.000000 25 C 7.306539 5.055366 3.983886 1.382951 0.000000 26 H 8.279536 6.070931 4.660189 2.150459 1.083263 27 H 6.581755 4.590352 2.335512 1.084288 2.132549 28 H 4.342422 2.149443 3.811497 3.383320 3.854719 29 H 6.609975 4.488922 5.526918 3.855247 3.400592 30 H 10.096482 7.922888 8.083067 5.627419 4.357940 31 H 8.976688 6.791787 7.263959 5.058655 4.037271 32 H 8.620124 6.580629 7.249295 5.058956 4.036997 33 O 5.181223 3.472903 2.338049 3.424531 4.534191 34 H 5.411830 3.994748 2.316655 3.901585 5.104992 26 27 28 29 30 26 H 0.000000 27 H 2.466930 0.000000 28 H 4.937868 4.286830 0.000000 29 H 4.293349 4.939502 2.426432 0.000000 30 H 4.413907 6.490448 5.977647 3.668755 0.000000 31 H 4.459405 6.042715 4.699386 2.385831 1.779068 32 H 4.459179 6.044773 4.701835 2.395081 1.779193 33 O 5.304005 3.515868 3.600442 5.331956 8.085252 34 H 5.767666 3.727130 4.460314 6.237867 8.888265 31 32 33 34 31 H 0.000000 32 H 1.786667 0.000000 33 O 6.885955 7.400423 0.000000 34 H 7.765278 8.243427 0.966250 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.992824 1.220994 -0.074310 2 8 0 -6.274630 0.092648 -0.579005 3 6 0 -4.931734 0.000389 -0.351671 4 6 0 -4.170904 0.936382 0.354415 5 6 0 -2.803106 0.736786 0.515357 6 6 0 -2.154773 -0.385421 -0.008316 7 6 0 -0.711312 -0.615607 0.125225 8 6 0 0.204188 0.421616 0.258527 9 6 0 1.608658 0.305873 0.119934 10 6 0 2.427274 1.469734 0.229972 11 6 0 3.790689 1.422320 0.094776 12 6 0 4.432765 0.191168 -0.147325 13 6 0 3.656315 -0.980496 -0.252116 14 6 0 2.291772 -0.923593 -0.126490 15 1 0 1.727527 -1.842263 -0.212900 16 1 0 4.150723 -1.922455 -0.435678 17 7 0 5.841903 0.131630 -0.277096 18 8 0 6.512565 1.183658 -0.353679 19 8 0 6.429050 -0.971321 -0.304251 20 1 0 4.384916 2.319231 0.182579 21 1 0 1.946945 2.421446 0.426653 22 1 0 -0.163004 1.404868 0.530640 23 1 0 -0.372322 -1.523804 -0.353728 24 6 0 -2.943250 -1.318479 -0.700685 25 6 0 -4.302082 -1.132681 -0.878474 26 1 0 -4.896011 -1.856957 -1.422653 27 1 0 -2.473946 -2.205960 -1.110335 28 1 0 -2.241582 1.475633 1.073421 29 1 0 -4.625877 1.817868 0.780876 30 1 0 -8.026846 1.073068 -0.376037 31 1 0 -6.936121 1.270246 1.015553 32 1 0 -6.618437 2.152520 -0.505252 33 8 0 -0.795660 -1.706231 1.938428 34 1 0 -0.129942 -2.388789 1.781674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876390 0.0986723 0.0952697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1366.5180632324 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.15D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.99D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999929 -0.011941 0.000158 -0.000330 Ang= -1.37 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= 22407867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2094 1884. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-11 for 1351 1209. Error on total polarization charges = 0.02530 SCF Done: E(RB3LYP) = -935.950633844 A.U. after 16 cycles NFock= 16 Conv=0.47D-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 0.001530548 -0.000033687 0.000931284 2 8 0.000340572 0.000013572 0.000251020 3 6 -0.000303540 -0.000019061 -0.000677595 4 6 -0.001192657 0.000045109 0.000196355 5 6 -0.000373226 -0.000051061 -0.000197987 6 6 0.000140122 0.001061932 -0.000388579 7 6 0.000914128 0.002239613 0.001101780 8 6 0.001462443 -0.000177862 0.000456012 9 6 -0.001184779 0.000318001 -0.000647422 10 6 0.001027430 -0.000146390 0.000333585 11 6 0.000275670 -0.000992720 0.001302396 12 6 0.000338249 -0.000355365 0.000592292 13 6 0.001938602 -0.000038302 0.000062782 14 6 0.000523450 -0.000407962 0.000404144 15 1 -0.000080406 0.000160058 0.000177555 16 1 0.000058557 0.000356320 0.001135380 17 7 0.006446435 -0.000624482 0.003096061 18 8 -0.002616709 -0.001738207 -0.009213830 19 8 -0.008922495 0.004460798 0.002204269 20 1 0.000821397 -0.000667529 -0.000411572 21 1 0.000323059 -0.000036932 0.000024404 22 1 -0.000266487 -0.000654723 0.000050796 23 1 -0.000159618 0.000516151 0.000193041 24 6 0.000167044 -0.000361148 0.000087810 25 6 -0.000024688 -0.000011822 -0.000001716 26 1 -0.000025042 0.000024241 -0.000004131 27 1 -0.000088697 0.000014649 0.000043989 28 1 -0.000092453 -0.000042565 -0.000090521 29 1 -0.000493787 0.000021170 -0.001126933 30 1 -0.000044015 0.000010760 0.000252298 31 1 0.000308040 0.000090058 0.000080395 32 1 0.000342582 -0.000088794 0.000124035 33 8 -0.001814995 -0.002334852 -0.000290345 34 1 0.000725268 -0.000548967 -0.000051054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009213830 RMS 0.001695489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014976729 RMS 0.001768027 Search for a saddle point. Step number 9 out of a maximum of 177 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 --- -0.00679 0.00090 0.01079 0.01331 0.01675 Eigenvalues --- 0.01694 0.01800 0.01873 0.01977 0.02004 Eigenvalues --- 0.02007 0.02015 0.02034 0.02089 0.02112 Eigenvalues --- 0.02147 0.02150 0.02152 0.02168 0.02168 Eigenvalues --- 0.02178 0.02185 0.02188 0.02218 0.02286 Eigenvalues --- 0.02295 0.03507 0.06011 0.07299 0.10045 Eigenvalues --- 0.10603 0.10679 0.11941 0.15982 0.15990 Eigenvalues --- 0.15991 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16058 0.18405 0.19713 0.21999 0.22003 Eigenvalues --- 0.22013 0.22935 0.22962 0.23998 0.24034 Eigenvalues --- 0.24998 0.24999 0.25000 0.25003 0.25010 Eigenvalues --- 0.25141 0.27000 0.34437 0.34442 0.34972 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35788 0.35791 0.35806 Eigenvalues --- 0.35881 0.38455 0.39442 0.41389 0.41915 Eigenvalues --- 0.42305 0.42630 0.43044 0.43833 0.44479 Eigenvalues --- 0.44864 0.45548 0.45846 0.46556 0.47886 Eigenvalues --- 0.48594 0.51424 0.52182 0.54012 0.79568 Eigenvalues --- 0.80511 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 D68 1 -0.47390 -0.44604 -0.44321 -0.43906 -0.16402 D66 D67 A25 D65 D22 1 -0.16258 -0.11412 0.11346 -0.11268 -0.10264 RFO step: Lambda0=1.261196945D-04 Lambda=-1.96297767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02885202 RMS(Int)= 0.00031805 Iteration 2 RMS(Cart)= 0.00048426 RMS(Int)= 0.00004738 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70151 -0.00142 0.00000 -0.00319 -0.00319 2.69832 R2 2.05461 -0.00002 0.00000 -0.00013 -0.00013 2.05448 R3 2.06443 0.00019 0.00000 0.00045 0.00045 2.06487 R4 2.06458 0.00017 0.00000 0.00042 0.00042 2.06500 R5 2.57971 -0.00296 0.00000 -0.00538 -0.00538 2.57433 R6 2.64123 -0.00163 0.00000 -0.00349 -0.00349 2.63774 R7 2.64415 -0.00022 0.00000 -0.00096 -0.00096 2.64320 R8 2.62979 -0.00032 0.00000 -0.00055 -0.00055 2.62923 R9 2.04045 0.00109 0.00000 0.00271 0.00271 2.04317 R10 2.64151 0.00049 0.00000 0.00068 0.00068 2.64219 R11 2.04636 -0.00004 0.00000 -0.00009 -0.00009 2.04627 R12 2.77372 0.00018 0.00000 0.00529 0.00529 2.77900 R13 2.65348 0.00011 0.00000 -0.00014 -0.00014 2.65334 R14 2.62647 0.00049 0.00000 0.01265 0.01265 2.63912 R15 2.04329 0.00023 0.00000 0.00193 0.00193 2.04522 R16 4.00171 -0.00304 0.00000 -0.14183 -0.14183 3.85988 R17 2.67591 -0.00143 0.00000 -0.00907 -0.00907 2.66684 R18 2.04899 0.00006 0.00000 0.00007 0.00007 2.04906 R19 2.69696 0.00104 0.00000 0.00589 0.00589 2.70285 R20 2.69838 0.00049 0.00000 0.00438 0.00438 2.70275 R21 2.59067 -0.00103 0.00000 -0.00360 -0.00360 2.58706 R22 2.04855 -0.00002 0.00000 0.00005 0.00005 2.04860 R23 2.66351 -0.00163 0.00000 -0.00086 -0.00086 2.66266 R24 2.03991 0.00113 0.00000 0.00274 0.00274 2.04265 R25 2.66354 -0.00193 0.00000 -0.00185 -0.00185 2.66170 R26 2.67652 -0.00674 0.00000 -0.01952 -0.01952 2.65700 R27 2.59175 -0.00106 0.00000 -0.00335 -0.00335 2.58840 R28 2.04005 0.00119 0.00000 0.00292 0.00292 2.04296 R29 2.04387 0.00022 0.00000 0.00074 0.00074 2.04461 R30 2.36209 0.00262 0.00000 0.00594 0.00594 2.36803 R31 2.36176 0.00273 0.00000 0.00600 0.00600 2.36776 R32 2.61340 -0.00006 0.00000 0.00027 0.00027 2.61367 R33 2.04901 0.00005 0.00000 0.00014 0.00014 2.04915 R34 2.04707 0.00002 0.00000 0.00006 0.00006 2.04713 R35 1.82595 0.00010 0.00000 0.00041 0.00041 1.82636 A1 1.84671 -0.00018 0.00000 -0.00231 -0.00231 1.84440 A2 1.94090 -0.00021 0.00000 -0.00100 -0.00100 1.93990 A3 1.94074 -0.00026 0.00000 -0.00142 -0.00142 1.93932 A4 1.90959 0.00032 0.00000 0.00217 0.00217 1.91177 A5 1.90969 0.00036 0.00000 0.00248 0.00248 1.91217 A6 1.91483 -0.00001 0.00000 0.00015 0.00015 1.91497 A7 2.08146 -0.00588 0.00000 -0.02165 -0.02165 2.05981 A8 2.18262 -0.00319 0.00000 -0.01103 -0.01103 2.17158 A9 2.02051 0.00201 0.00000 0.00666 0.00666 2.02716 A10 2.08006 0.00118 0.00000 0.00438 0.00438 2.08444 A11 2.09141 -0.00038 0.00000 -0.00192 -0.00192 2.08948 A12 2.11398 -0.00040 0.00000 -0.00217 -0.00217 2.11180 A13 2.07780 0.00078 0.00000 0.00410 0.00410 2.08190 A14 2.12668 -0.00008 0.00000 -0.00034 -0.00034 2.12634 A15 2.06168 -0.00009 0.00000 -0.00068 -0.00068 2.06100 A16 2.09477 0.00016 0.00000 0.00099 0.00099 2.09575 A17 2.15070 0.00022 0.00000 0.00009 0.00009 2.15079 A18 2.04626 0.00008 0.00000 0.00092 0.00092 2.04718 A19 2.08619 -0.00030 0.00000 -0.00099 -0.00099 2.08520 A20 2.14060 0.00000 0.00000 -0.00700 -0.00724 2.13336 A21 1.98203 0.00013 0.00000 -0.00497 -0.00536 1.97667 A22 1.69058 -0.00091 0.00000 0.00806 0.00812 1.69870 A23 2.05195 -0.00001 0.00000 -0.00815 -0.00850 2.04344 A24 1.90547 0.00083 0.00000 0.00539 0.00546 1.91093 A25 1.52996 -0.00020 0.00000 0.02930 0.02935 1.55931 A26 2.19313 -0.00072 0.00000 -0.00331 -0.00332 2.18981 A27 2.06888 0.00039 0.00000 0.00104 0.00104 2.06992 A28 2.02036 0.00034 0.00000 0.00239 0.00239 2.02275 A29 2.08829 0.00045 0.00000 0.00207 0.00207 2.09036 A30 2.16731 -0.00085 0.00000 -0.00272 -0.00272 2.16459 A31 2.02758 0.00040 0.00000 0.00065 0.00065 2.02823 A32 2.13488 -0.00042 0.00000 -0.00035 -0.00035 2.13453 A33 2.06666 0.00052 0.00000 0.00153 0.00154 2.06819 A34 2.08165 -0.00011 0.00000 -0.00118 -0.00118 2.08046 A35 2.09462 -0.00140 0.00000 -0.00462 -0.00462 2.09001 A36 2.10680 0.00073 0.00000 0.00254 0.00254 2.10934 A37 2.08170 0.00068 0.00000 0.00208 0.00208 2.08378 A38 2.08051 0.00303 0.00000 0.00879 0.00880 2.08931 A39 2.10096 -0.00110 0.00000 -0.00292 -0.00292 2.09804 A40 2.10170 -0.00193 0.00000 -0.00588 -0.00588 2.09582 A41 2.10225 -0.00129 0.00000 -0.00414 -0.00414 2.09811 A42 2.07794 0.00067 0.00000 0.00198 0.00198 2.07991 A43 2.10300 0.00063 0.00000 0.00215 0.00215 2.10515 A44 2.12646 -0.00032 0.00000 -0.00037 -0.00037 2.12608 A45 2.08926 0.00027 0.00000 0.00107 0.00107 2.09033 A46 2.06745 0.00004 0.00000 -0.00069 -0.00069 2.06676 A47 2.09907 -0.00713 0.00000 -0.02389 -0.02391 2.07516 A48 2.10191 -0.00784 0.00000 -0.02725 -0.02728 2.07463 A49 2.08215 0.01498 0.00000 0.05101 0.05099 2.13314 A50 2.12451 -0.00025 0.00000 -0.00043 -0.00043 2.12408 A51 2.07960 0.00021 0.00000 0.00084 0.00084 2.08044 A52 2.07907 0.00003 0.00000 -0.00040 -0.00040 2.07866 A53 2.09734 -0.00055 0.00000 -0.00255 -0.00255 2.09479 A54 2.07583 0.00026 0.00000 0.00137 0.00137 2.07720 A55 2.11002 0.00029 0.00000 0.00117 0.00117 2.11120 A56 1.76956 -0.00082 0.00000 0.00027 0.00027 1.76984 D1 -3.14126 -0.00003 0.00000 -0.00092 -0.00092 3.14100 D2 -1.06940 0.00013 0.00000 -0.00023 -0.00023 -1.06964 D3 1.07004 -0.00021 0.00000 -0.00176 -0.00176 1.06828 D4 0.00274 -0.00007 0.00000 -0.00035 -0.00035 0.00239 D5 -3.14102 -0.00007 0.00000 -0.00018 -0.00018 -3.14120 D6 -3.13532 -0.00003 0.00000 -0.00173 -0.00173 -3.13706 D7 0.00627 -0.00002 0.00000 -0.00051 -0.00051 0.00576 D8 0.00850 -0.00003 0.00000 -0.00191 -0.00191 0.00659 D9 -3.13308 -0.00002 0.00000 -0.00069 -0.00069 -3.13378 D10 -3.14054 0.00005 0.00000 0.00054 0.00053 -3.14000 D11 -0.00092 0.00002 0.00000 0.00023 0.00023 -0.00069 D12 -0.00098 0.00004 0.00000 0.00068 0.00068 -0.00030 D13 3.13864 0.00001 0.00000 0.00037 0.00037 3.13901 D14 -0.00370 -0.00004 0.00000 -0.00014 -0.00014 -0.00383 D15 -3.13390 -0.00000 0.00000 0.00286 0.00286 -3.13104 D16 3.13789 -0.00005 0.00000 -0.00133 -0.00133 3.13656 D17 0.00768 -0.00002 0.00000 0.00167 0.00166 0.00935 D18 3.12435 0.00003 0.00000 0.00588 0.00588 3.13023 D19 -0.00841 0.00010 0.00000 0.00332 0.00332 -0.00509 D20 -0.02884 -0.00001 0.00000 0.00281 0.00281 -0.02603 D21 3.12159 0.00007 0.00000 0.00025 0.00025 3.12184 D22 -0.47880 -0.00008 0.00000 -0.02601 -0.02597 -0.50477 D23 -3.12343 -0.00034 0.00000 0.01899 0.01896 -3.10448 D24 1.58132 0.00026 0.00000 -0.01609 -0.01608 1.56524 D25 2.65377 -0.00016 0.00000 -0.02338 -0.02335 2.63042 D26 0.00913 -0.00042 0.00000 0.02162 0.02158 0.03072 D27 -1.56930 0.00018 0.00000 -0.01346 -0.01346 -1.58276 D28 0.01615 -0.00010 0.00000 -0.00458 -0.00458 0.01157 D29 -3.12997 -0.00004 0.00000 -0.00168 -0.00168 -3.13164 D30 -3.11695 -0.00002 0.00000 -0.00705 -0.00705 -3.12400 D31 0.02012 0.00003 0.00000 -0.00415 -0.00415 0.01597 D32 -2.90345 -0.00022 0.00000 0.02532 0.02526 -2.87819 D33 0.28364 -0.00043 0.00000 0.02212 0.02205 0.30569 D34 -0.27736 0.00008 0.00000 -0.02050 -0.02043 -0.29779 D35 2.90973 -0.00013 0.00000 -0.02371 -0.02364 2.88609 D36 1.42663 0.00031 0.00000 0.01443 0.01442 1.44105 D37 -1.66947 0.00010 0.00000 0.01123 0.01122 -1.65825 D38 2.45052 0.00054 0.00000 -0.01970 -0.01962 2.43090 D39 -1.59677 0.00041 0.00000 -0.02107 -0.02114 -1.61791 D40 0.47034 0.00045 0.00000 -0.01807 -0.01808 0.45226 D41 3.09692 0.00019 0.00000 -0.00487 -0.00487 3.09206 D42 -0.04700 0.00021 0.00000 -0.00422 -0.00422 -0.05122 D43 -0.08904 0.00040 0.00000 -0.00176 -0.00176 -0.09081 D44 3.05022 0.00042 0.00000 -0.00112 -0.00112 3.04910 D45 -3.13248 0.00007 0.00000 0.00359 0.00359 -3.12889 D46 0.00819 0.00007 0.00000 0.00251 0.00251 0.01070 D47 0.01126 0.00006 0.00000 0.00300 0.00300 0.01426 D48 -3.13126 0.00005 0.00000 0.00192 0.00192 -3.12934 D49 -3.14113 -0.00007 0.00000 -0.00207 -0.00207 3.13999 D50 -0.00544 -0.00006 0.00000 0.00039 0.00040 -0.00504 D51 -0.00179 -0.00006 0.00000 -0.00145 -0.00144 -0.00323 D52 3.13390 -0.00004 0.00000 0.00102 0.00102 3.13492 D53 -0.01243 -0.00002 0.00000 -0.00212 -0.00212 -0.01455 D54 3.14114 -0.00007 0.00000 -0.00232 -0.00232 3.13883 D55 3.13010 -0.00002 0.00000 -0.00103 -0.00103 3.12906 D56 0.00048 -0.00006 0.00000 -0.00123 -0.00123 -0.00075 D57 0.00388 0.00000 0.00000 -0.00033 -0.00033 0.00355 D58 -3.13231 -0.00002 0.00000 -0.00007 -0.00007 -3.13238 D59 3.13367 0.00005 0.00000 -0.00013 -0.00013 3.13354 D60 -0.00252 0.00002 0.00000 0.00012 0.00013 -0.00240 D61 0.00534 -0.00001 0.00000 0.00182 0.00182 0.00716 D62 -3.13955 0.00004 0.00000 -0.00041 -0.00040 -3.13996 D63 3.14153 0.00002 0.00000 0.00157 0.00157 -3.14008 D64 -0.00336 0.00007 0.00000 -0.00066 -0.00065 -0.00401 D65 -0.16407 0.00064 0.00000 -0.02692 -0.02692 -0.19100 D66 2.96631 0.00190 0.00000 -0.03953 -0.03953 2.92679 D67 2.98298 0.00060 0.00000 -0.02671 -0.02671 2.95627 D68 -0.16982 0.00186 0.00000 -0.03931 -0.03931 -0.20913 D69 -0.00626 0.00004 0.00000 -0.00086 -0.00085 -0.00712 D70 3.14116 0.00003 0.00000 -0.00330 -0.00329 3.13787 D71 3.13868 -0.00001 0.00000 0.00140 0.00140 3.14008 D72 0.00291 -0.00002 0.00000 -0.00104 -0.00103 0.00188 D73 -0.01170 0.00002 0.00000 0.00266 0.00266 -0.00903 D74 3.13191 0.00006 0.00000 0.00297 0.00297 3.13488 D75 3.13442 -0.00003 0.00000 -0.00024 -0.00024 3.13418 D76 -0.00516 0.00000 0.00000 0.00007 0.00007 -0.00509 Item Value Threshold Converged? Maximum Force 0.014977 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.128461 0.001800 NO RMS Displacement 0.028961 0.001200 NO Predicted change in Energy=-9.366177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013837 0.009741 -0.051362 2 8 0 -0.023844 0.052279 1.375859 3 6 0 1.172955 0.015661 2.025576 4 6 0 2.413689 -0.058127 1.390375 5 6 0 3.577381 -0.095662 2.152092 6 6 0 3.545667 -0.056996 3.549383 7 6 0 4.754883 -0.108837 4.384686 8 6 0 5.917650 -0.763207 3.972180 9 6 0 6.997735 -1.118508 4.808092 10 6 0 8.106194 -1.842560 4.266995 11 6 0 9.173720 -2.226118 5.033463 12 6 0 9.208566 -1.890726 6.401538 13 6 0 8.142334 -1.167090 6.970218 14 6 0 7.071692 -0.797649 6.199909 15 1 0 6.267154 -0.245537 6.667377 16 1 0 8.178776 -0.913067 8.020409 17 7 0 10.305380 -2.270127 7.195236 18 8 0 11.140635 -3.078607 6.727272 19 8 0 10.428310 -1.768432 8.336777 20 1 0 9.998202 -2.775040 4.600662 21 1 0 8.094035 -2.095155 3.212829 22 1 0 6.037526 -0.994337 2.919587 23 1 0 4.541751 -0.104915 5.445770 24 6 0 2.285494 0.028195 4.162709 25 6 0 1.117532 0.058930 3.422527 26 1 0 0.151171 0.118589 3.908441 27 1 0 2.225409 0.069511 5.244616 28 1 0 4.525907 -0.142786 1.631884 29 1 0 2.486382 -0.085605 0.311975 30 1 0 -1.057394 0.048838 -0.353742 31 1 0 0.519586 0.867743 -0.467595 32 1 0 0.437778 -0.916725 -0.414417 33 8 0 5.098862 1.902732 4.470276 34 1 0 5.361280 2.012600 5.393926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427889 0.000000 3 C 2.392108 1.362279 0.000000 4 C 2.824198 2.440075 1.395831 0.000000 5 C 4.214637 3.686902 2.410324 1.391331 0.000000 6 C 5.063584 4.180617 2.820820 2.437764 1.398186 7 C 6.514083 5.649357 4.290817 3.801271 2.524116 8 C 7.208944 6.535078 5.187295 4.409149 3.038946 9 C 8.605195 7.902755 6.554143 5.815382 4.449648 10 C 9.381585 8.834399 7.519757 6.622972 5.294772 11 C 10.736187 10.156985 8.836583 7.979367 6.645311 12 C 11.415095 10.689720 9.346357 8.639475 7.279443 13 C 10.826387 9.973474 8.626739 8.073526 6.723176 14 C 9.483406 8.622092 7.271975 6.736134 5.393312 15 H 9.200949 8.225905 6.896767 6.536901 5.257865 16 H 11.537936 10.600232 9.267258 8.827486 7.501875 17 N 12.813946 12.081043 10.740176 10.043314 8.684905 18 O 13.413054 12.770500 11.447056 10.666085 9.329151 19 O 13.511521 12.689243 11.343537 10.742988 9.379963 20 H 11.385836 10.901124 9.607500 8.672508 7.375737 21 H 8.990168 8.595690 7.332561 6.303741 5.052059 22 H 6.815695 6.341822 5.048108 4.043164 2.729281 23 H 7.140377 6.118296 4.802192 4.580073 3.431969 24 C 4.800589 3.619414 2.409406 2.776639 2.393094 25 C 3.653809 2.343424 1.398719 2.413166 2.772862 26 H 3.964734 2.539488 2.144718 3.389819 3.856110 27 H 5.750232 4.475122 3.387148 3.860947 3.379174 28 H 4.844157 4.561122 3.379701 2.127665 1.082838 29 H 2.528280 2.729853 2.161429 1.081196 2.139255 30 H 1.087186 2.014884 3.261398 3.886104 5.270790 31 H 1.092683 2.087730 2.714560 2.810145 4.140171 32 H 1.092751 2.087378 2.713558 2.810460 4.137417 33 O 7.082959 6.264321 4.995031 4.532208 3.417962 34 H 7.909139 6.999092 5.733725 5.385594 4.258703 6 7 8 9 10 6 C 0.000000 7 C 1.470586 0.000000 8 C 2.510735 1.396563 0.000000 9 C 3.824647 2.495814 1.411230 0.000000 10 C 4.949910 3.775040 2.457976 1.430286 0.000000 11 C 6.211487 4.942662 3.724033 2.452041 1.369015 12 C 6.600437 5.203663 4.243018 2.832519 2.402877 13 C 5.836418 4.390865 3.755073 2.446888 2.786572 14 C 4.472885 3.022763 2.509138 1.430236 2.428619 15 H 4.142937 2.741592 2.766626 2.180084 3.419705 16 H 6.495277 5.058489 4.639322 3.428709 3.867472 17 N 7.992741 6.586227 5.648989 4.238538 3.686981 18 O 8.769986 7.421932 6.342806 4.968789 4.097391 19 O 8.556806 7.110629 6.356590 4.964158 4.686240 20 H 7.080124 5.886227 4.592752 3.433647 2.135544 21 H 4.995499 4.058158 2.662208 2.168081 1.084075 22 H 2.735801 2.139111 1.084317 2.122232 2.610436 23 H 2.142607 1.082284 2.120828 2.732372 4.136927 24 C 1.404089 2.483131 3.722254 4.892511 6.114830 25 C 2.434209 3.766195 4.900935 6.154911 7.291789 26 H 3.417946 4.633864 5.833858 7.015355 8.201040 27 H 2.152418 2.677598 3.993138 4.937311 6.260622 28 H 2.155233 2.762518 2.792644 4.141288 4.759359 29 H 3.406422 4.661932 5.062593 6.452461 7.093050 30 H 6.036038 7.500675 8.247682 9.638066 10.435513 31 H 5.113553 6.514298 7.177095 8.587460 9.344448 32 H 5.109776 6.505495 7.021025 8.387392 9.032020 33 O 2.664769 2.042561 2.832974 3.584372 4.807554 34 H 3.313913 2.426268 3.167966 3.581203 4.864851 11 12 13 14 15 11 C 0.000000 12 C 1.409018 0.000000 13 C 2.436457 1.408509 0.000000 14 C 2.796363 2.408672 1.369722 0.000000 15 H 3.878209 3.380713 2.111225 1.081959 0.000000 16 H 3.411138 2.153376 1.081090 2.133817 2.435280 17 N 2.440462 1.406024 2.438461 3.689933 4.548062 18 O 2.732121 2.291300 3.564089 4.694378 5.637437 19 O 3.563054 2.290826 2.730344 4.095792 4.735116 20 H 1.080926 2.156082 3.412410 3.877128 4.958872 21 H 2.120750 3.384056 3.870609 3.413408 4.323481 22 H 3.977621 4.794058 4.568115 3.445098 3.828755 23 H 5.111226 5.087413 4.051710 2.729323 2.118753 24 C 7.299850 7.524861 6.604044 5.266867 4.711890 25 C 8.527528 8.839711 7.964740 6.625677 6.094289 26 H 9.389873 9.606731 8.653678 7.347375 6.719342 27 H 7.320760 7.344759 6.286246 5.015078 4.296418 28 H 6.124801 6.908849 6.528826 5.270363 5.329043 29 H 8.461367 9.248188 8.802932 7.496655 7.396685 30 H 11.784443 12.441288 11.821754 10.476112 10.150457 31 H 10.711100 11.414574 10.842873 9.495221 9.229396 32 H 10.378371 11.150454 10.675004 9.368687 9.196952 33 O 5.828297 5.916904 4.993620 3.765069 3.287433 34 H 5.712387 5.572507 4.508812 3.387125 2.746173 16 17 18 19 20 16 H 0.000000 17 N 2.654236 0.000000 18 O 3.890292 1.253108 0.000000 19 O 2.427373 1.252967 2.194190 0.000000 20 H 4.297897 2.661035 2.433059 3.893174 0.000000 21 H 4.951498 4.558533 4.753973 5.640073 2.452382 22 H 5.532625 6.174415 6.699580 7.015993 4.656595 23 H 4.528777 6.400640 7.350535 6.765854 6.133239 24 C 7.106236 8.876772 9.728450 9.325029 8.218017 25 C 8.482126 10.201686 11.010362 10.685490 9.396047 26 H 9.078273 10.936953 11.787120 11.348594 10.286704 27 H 6.641767 8.635089 9.570276 8.956957 8.301955 28 H 7.399327 8.299324 8.850800 9.079465 6.759321 29 H 9.618108 10.643691 11.180796 11.415059 9.058330 30 H 12.504339 13.837532 14.446923 14.517196 12.439719 31 H 11.570682 12.819008 13.421866 13.514777 11.349064 32 H 11.448552 12.534276 13.047169 13.308626 10.954728 33 O 5.478872 7.207357 8.149282 7.538586 6.775107 34 H 4.836964 6.784585 7.816594 6.973619 6.712064 21 22 23 24 25 21 H 0.000000 22 H 2.350962 0.000000 23 H 4.643899 3.067574 0.000000 24 C 6.256999 4.082728 2.598973 0.000000 25 C 7.304495 5.056546 3.980658 1.383094 0.000000 26 H 8.274879 6.071706 4.657309 2.151315 1.083293 27 H 6.576832 4.590182 2.331594 1.084361 2.132489 28 H 4.363791 2.160627 3.814107 3.384341 3.855400 29 H 6.625633 4.498450 5.529988 3.857650 3.401496 30 H 10.053148 7.882943 8.062779 5.619044 4.357822 31 H 8.927293 6.737062 7.217462 5.026230 4.018055 32 H 8.553589 6.517575 7.200237 5.025635 4.016977 33 O 5.151246 3.417416 2.300567 3.394632 4.510917 34 H 5.394328 3.952382 2.271164 3.861894 5.070763 26 27 28 29 30 26 H 0.000000 27 H 2.467840 0.000000 28 H 4.938556 4.288262 0.000000 29 H 4.292956 4.941975 2.430039 0.000000 30 H 4.430767 6.489902 5.928969 3.608269 0.000000 31 H 4.454958 6.014679 4.634607 2.320536 1.780571 32 H 4.454337 6.016056 4.636714 2.327054 1.780880 33 O 5.289468 3.495287 3.545264 5.298113 8.037883 34 H 5.739266 3.692096 4.415484 6.204331 8.836935 31 32 33 34 31 H 0.000000 32 H 1.787133 0.000000 33 O 6.813483 7.316780 0.000000 34 H 7.688311 8.158349 0.966469 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.943940 1.232009 -0.078823 2 8 0 -6.256492 0.094479 -0.600654 3 6 0 -4.918414 -0.007660 -0.366310 4 6 0 -4.170021 0.924916 0.353799 5 6 0 -2.804359 0.725434 0.529798 6 6 0 -2.149184 -0.393669 0.007040 7 6 0 -0.705759 -0.628133 0.162517 8 6 0 0.209536 0.419002 0.289525 9 6 0 1.608466 0.306223 0.141726 10 6 0 2.429170 1.473630 0.238281 11 6 0 3.789182 1.426131 0.088901 12 6 0 4.423369 0.191172 -0.151959 13 6 0 3.651994 -0.983941 -0.241333 14 6 0 2.290439 -0.926838 -0.103319 15 1 0 1.726050 -1.846687 -0.180640 16 1 0 4.147724 -1.926982 -0.424854 17 7 0 5.820654 0.129625 -0.295867 18 8 0 6.464879 1.197926 -0.414139 19 8 0 6.382116 -0.990318 -0.275546 20 1 0 4.386841 2.323664 0.164002 21 1 0 1.951657 2.426791 0.434965 22 1 0 -0.160370 1.401737 0.559982 23 1 0 -0.362308 -1.524916 -0.336643 24 6 0 -2.927187 -1.321596 -0.703684 25 6 0 -4.284377 -1.136588 -0.895399 26 1 0 -4.872091 -1.857247 -1.451067 27 1 0 -2.452264 -2.205641 -1.114479 28 1 0 -2.251275 1.460317 1.101272 29 1 0 -4.635502 1.802816 0.779951 30 1 0 -7.981744 1.111513 -0.379517 31 1 0 -6.880886 1.264760 1.011547 32 1 0 -6.546558 2.159111 -0.499150 33 8 0 -0.798407 -1.668843 1.917622 34 1 0 -0.144109 -2.363114 1.762881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854370 0.0995050 0.0960650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1370.4248733813 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 9.10D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002462 0.000041 0.000093 Ang= 0.28 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= 22064832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2647 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 9.92D-14 for 1249 1202. Error on total polarization charges = 0.02517 SCF Done: E(RB3LYP) = -935.951550803 A.U. after 14 cycles NFock= 14 Conv=0.92D-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 -0.001042626 0.000041751 -0.000079150 2 8 -0.000166436 0.000009009 -0.000507328 3 6 0.000074810 -0.000007282 0.000595739 4 6 0.000424903 0.000043353 -0.000051738 5 6 0.000342267 0.000182771 0.000433188 6 6 -0.000453292 0.000083336 -0.000754513 7 6 0.000638947 0.007677602 0.001549100 8 6 0.002713144 -0.001243342 0.000163924 9 6 -0.001921118 0.000653885 -0.001409979 10 6 0.000812615 -0.000058501 -0.000082614 11 6 -0.001548809 -0.001041196 -0.000261199 12 6 0.000026191 -0.000736320 0.000586809 13 6 -0.000245865 0.001107862 -0.000685558 14 6 0.000066025 -0.000299196 0.000781208 15 1 -0.000039865 0.000082125 -0.000154238 16 1 0.000057289 -0.000007535 -0.000233355 17 7 -0.001731745 0.004028768 -0.004158894 18 8 0.001791280 0.000531724 0.003253728 19 8 0.001999816 -0.004163631 0.001684247 20 1 -0.000116788 0.000043061 0.000152861 21 1 -0.000074272 0.000210405 -0.000122955 22 1 -0.000568244 -0.000557676 0.000060046 23 1 -0.000442883 -0.000287158 -0.000185388 24 6 0.000247684 -0.000183752 -0.000004659 25 6 0.000154302 -0.000048139 -0.000056717 26 1 -0.000010857 -0.000021200 -0.000019214 27 1 -0.000002918 -0.000026555 0.000020706 28 1 0.000104705 -0.000181633 0.000096000 29 1 0.000187200 0.000014053 0.000426784 30 1 0.000020364 -0.000024607 -0.000348799 31 1 -0.000064097 -0.000048505 -0.000059894 32 1 -0.000061298 0.000078185 -0.000086562 33 8 -0.001945038 -0.005371484 -0.000318071 34 1 0.000774608 -0.000480175 -0.000223513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007677602 RMS 0.001391486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006173744 RMS 0.000922221 Search for a saddle point. Step number 10 out of a maximum of 177 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 --- -0.03730 0.00025 0.01078 0.01331 0.01675 Eigenvalues --- 0.01693 0.01800 0.01873 0.01972 0.02004 Eigenvalues --- 0.02006 0.02013 0.02034 0.02087 0.02113 Eigenvalues --- 0.02146 0.02150 0.02152 0.02167 0.02169 Eigenvalues --- 0.02177 0.02183 0.02189 0.02218 0.02284 Eigenvalues --- 0.02295 0.03229 0.05799 0.07217 0.10046 Eigenvalues --- 0.10603 0.10692 0.11732 0.15972 0.15989 Eigenvalues --- 0.15991 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.16069 0.18408 0.19729 0.22000 0.22003 Eigenvalues --- 0.22012 0.22937 0.22967 0.23998 0.24046 Eigenvalues --- 0.24998 0.24999 0.25000 0.25004 0.25016 Eigenvalues --- 0.25149 0.30440 0.34437 0.34443 0.34972 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35823 Eigenvalues --- 0.35893 0.38456 0.39444 0.41402 0.41938 Eigenvalues --- 0.42305 0.42652 0.43044 0.43846 0.44788 Eigenvalues --- 0.44859 0.45565 0.45852 0.46555 0.47889 Eigenvalues --- 0.48594 0.51430 0.52270 0.54012 0.79566 Eigenvalues --- 0.80518 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 A25 1 0.77933 0.21695 0.20113 0.19722 -0.16027 D68 D66 D22 D32 D35 1 0.13635 0.13575 0.13304 -0.12963 0.12719 RFO step: Lambda0=6.765651225D-04 Lambda=-9.21338201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02434103 RMS(Int)= 0.00609831 Iteration 2 RMS(Cart)= 0.00592174 RMS(Int)= 0.00015038 Iteration 3 RMS(Cart)= 0.00014918 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69832 0.00057 0.00000 0.00044 0.00044 2.69876 R2 2.05448 0.00008 0.00000 0.00012 0.00012 2.05461 R3 2.06487 -0.00005 0.00000 -0.00006 -0.00006 2.06481 R4 2.06500 -0.00006 0.00000 -0.00008 -0.00008 2.06492 R5 2.57433 0.00167 0.00000 0.00042 0.00042 2.57475 R6 2.63774 0.00073 0.00000 -0.00027 -0.00027 2.63747 R7 2.64320 0.00013 0.00000 0.00062 0.00062 2.64382 R8 2.62923 0.00031 0.00000 0.00070 0.00070 2.62994 R9 2.04317 -0.00041 0.00000 -0.00008 -0.00008 2.04309 R10 2.64219 -0.00055 0.00000 -0.00060 -0.00060 2.64159 R11 2.04627 0.00005 0.00000 -0.00004 -0.00004 2.04623 R12 2.77900 0.00043 0.00000 -0.00212 -0.00212 2.77689 R13 2.65334 -0.00024 0.00000 0.00004 0.00004 2.65338 R14 2.63912 0.00180 0.00000 -0.00294 -0.00294 2.63618 R15 2.04522 -0.00010 0.00000 -0.00075 -0.00075 2.04447 R16 3.85988 -0.00598 0.00000 -0.00432 -0.00432 3.85556 R17 2.66684 -0.00118 0.00000 0.00046 0.00046 2.66730 R18 2.04906 -0.00000 0.00000 -0.00009 -0.00009 2.04897 R19 2.70285 0.00037 0.00000 -0.00010 -0.00010 2.70275 R20 2.70275 0.00052 0.00000 -0.00016 -0.00016 2.70260 R21 2.58706 0.00014 0.00000 0.00048 0.00048 2.58754 R22 2.04860 0.00007 0.00000 0.00004 0.00004 2.04865 R23 2.66266 0.00073 0.00000 -0.00112 -0.00112 2.66153 R24 2.04265 -0.00017 0.00000 0.00063 0.00063 2.04328 R25 2.66170 0.00070 0.00000 -0.00120 -0.00120 2.66050 R26 2.65700 0.00194 0.00000 0.00026 0.00026 2.65726 R27 2.58840 0.00030 0.00000 0.00059 0.00059 2.58899 R28 2.04296 -0.00023 0.00000 0.00042 0.00042 2.04339 R29 2.04461 0.00001 0.00000 0.00014 0.00014 2.04475 R30 2.36803 -0.00037 0.00000 -0.00078 -0.00078 2.36725 R31 2.36776 0.00007 0.00000 -0.00081 -0.00081 2.36696 R32 2.61367 0.00020 0.00000 -0.00035 -0.00035 2.61332 R33 2.04915 0.00002 0.00000 -0.00000 -0.00000 2.04914 R34 2.04713 -0.00000 0.00000 -0.00003 -0.00003 2.04710 R35 1.82636 -0.00006 0.00000 -0.00025 -0.00025 1.82611 A1 1.84440 0.00049 0.00000 0.00133 0.00133 1.84573 A2 1.93990 0.00002 0.00000 -0.00048 -0.00048 1.93942 A3 1.93932 0.00007 0.00000 -0.00042 -0.00042 1.93890 A4 1.91177 -0.00021 0.00000 -0.00005 -0.00005 1.91172 A5 1.91217 -0.00023 0.00000 -0.00011 -0.00011 1.91206 A6 1.91497 -0.00012 0.00000 -0.00022 -0.00022 1.91476 A7 2.05981 0.00263 0.00000 0.00115 0.00115 2.06095 A8 2.17158 0.00123 0.00000 0.00045 0.00045 2.17204 A9 2.02716 -0.00054 0.00000 -0.00010 -0.00010 2.02706 A10 2.08444 -0.00069 0.00000 -0.00035 -0.00035 2.08409 A11 2.08948 0.00021 0.00000 0.00006 0.00006 2.08954 A12 2.11180 0.00011 0.00000 0.00012 0.00012 2.11192 A13 2.08190 -0.00033 0.00000 -0.00018 -0.00018 2.08172 A14 2.12634 0.00005 0.00000 0.00002 0.00002 2.12636 A15 2.06100 0.00011 0.00000 -0.00024 -0.00024 2.06076 A16 2.09575 -0.00016 0.00000 0.00023 0.00023 2.09599 A17 2.15079 -0.00034 0.00000 0.00010 0.00010 2.15089 A18 2.04718 0.00006 0.00000 0.00009 0.00009 2.04727 A19 2.08520 0.00029 0.00000 -0.00019 -0.00019 2.08500 A20 2.13336 -0.00051 0.00000 0.00099 0.00101 2.13437 A21 1.97667 0.00014 0.00000 -0.00078 -0.00079 1.97588 A22 1.69870 -0.00006 0.00000 -0.01282 -0.01282 1.68589 A23 2.04344 0.00019 0.00000 0.00058 0.00057 2.04401 A24 1.91093 0.00032 0.00000 0.00980 0.00980 1.92073 A25 1.55931 0.00015 0.00000 0.00103 0.00101 1.56032 A26 2.18981 0.00015 0.00000 -0.00092 -0.00092 2.18889 A27 2.06992 -0.00036 0.00000 0.00010 0.00010 2.07001 A28 2.02275 0.00022 0.00000 0.00070 0.00070 2.02344 A29 2.09036 0.00016 0.00000 0.00025 0.00025 2.09062 A30 2.16459 0.00038 0.00000 0.00046 0.00046 2.16506 A31 2.02823 -0.00054 0.00000 -0.00072 -0.00072 2.02751 A32 2.13453 0.00019 0.00000 0.00013 0.00012 2.13465 A33 2.06819 -0.00027 0.00000 -0.00031 -0.00031 2.06789 A34 2.08046 0.00008 0.00000 0.00018 0.00018 2.08064 A35 2.09001 0.00070 0.00000 -0.00005 -0.00005 2.08995 A36 2.10934 -0.00026 0.00000 0.00033 0.00033 2.10967 A37 2.08378 -0.00043 0.00000 -0.00031 -0.00031 2.08347 A38 2.08931 -0.00115 0.00000 0.00052 0.00052 2.08983 A39 2.09804 0.00037 0.00000 -0.00086 -0.00086 2.09718 A40 2.09582 0.00078 0.00000 0.00034 0.00034 2.09616 A41 2.09811 0.00056 0.00000 -0.00046 -0.00046 2.09765 A42 2.07991 -0.00031 0.00000 0.00018 0.00018 2.08009 A43 2.10515 -0.00025 0.00000 0.00027 0.00027 2.10542 A44 2.12608 0.00024 0.00000 0.00053 0.00053 2.12662 A45 2.09033 -0.00028 0.00000 0.00026 0.00025 2.09059 A46 2.06676 0.00004 0.00000 -0.00078 -0.00078 2.06598 A47 2.07516 0.00267 0.00000 -0.00084 -0.00085 2.07431 A48 2.07463 0.00357 0.00000 0.00037 0.00037 2.07500 A49 2.13314 -0.00617 0.00000 0.00056 0.00056 2.13370 A50 2.12408 0.00006 0.00000 -0.00002 -0.00002 2.12406 A51 2.08044 -0.00003 0.00000 -0.00036 -0.00036 2.08008 A52 2.07866 -0.00003 0.00000 0.00038 0.00038 2.07905 A53 2.09479 0.00032 0.00000 0.00022 0.00022 2.09501 A54 2.07720 -0.00018 0.00000 -0.00025 -0.00025 2.07695 A55 2.11120 -0.00013 0.00000 0.00003 0.00003 2.11122 A56 1.76984 -0.00063 0.00000 -0.00170 -0.00170 1.76814 D1 3.14100 -0.00002 0.00000 -0.00091 -0.00091 3.14009 D2 -1.06964 0.00003 0.00000 -0.00044 -0.00044 -1.07007 D3 1.06828 -0.00006 0.00000 -0.00135 -0.00135 1.06694 D4 0.00239 -0.00004 0.00000 0.00076 0.00076 0.00314 D5 -3.14120 -0.00002 0.00000 0.00150 0.00150 -3.13970 D6 -3.13706 0.00002 0.00000 0.00063 0.00063 -3.13642 D7 0.00576 -0.00002 0.00000 0.00046 0.00046 0.00622 D8 0.00659 0.00001 0.00000 -0.00014 -0.00014 0.00646 D9 -3.13378 -0.00004 0.00000 -0.00031 -0.00031 -3.13409 D10 -3.14000 0.00001 0.00000 -0.00109 -0.00109 -3.14109 D11 -0.00069 0.00001 0.00000 -0.00055 -0.00055 -0.00124 D12 -0.00030 0.00003 0.00000 -0.00038 -0.00038 -0.00068 D13 3.13901 0.00003 0.00000 0.00016 0.00016 3.13917 D14 -0.00383 -0.00005 0.00000 0.00025 0.00025 -0.00359 D15 -3.13104 -0.00010 0.00000 -0.00075 -0.00075 -3.13179 D16 3.13656 -0.00001 0.00000 0.00042 0.00042 3.13697 D17 0.00935 -0.00006 0.00000 -0.00058 -0.00058 0.00877 D18 3.13023 -0.00001 0.00000 -0.00085 -0.00085 3.12938 D19 -0.00509 0.00006 0.00000 0.00016 0.00016 -0.00493 D20 -0.02603 0.00005 0.00000 0.00016 0.00016 -0.02587 D21 3.12184 0.00011 0.00000 0.00117 0.00117 3.12301 D22 -0.50477 -0.00020 0.00000 0.00885 0.00885 -0.49592 D23 -3.10448 0.00007 0.00000 0.00721 0.00721 -3.09727 D24 1.56524 -0.00009 0.00000 0.01178 0.01178 1.57702 D25 2.63042 -0.00026 0.00000 0.00782 0.00781 2.63823 D26 0.03072 0.00000 0.00000 0.00617 0.00617 0.03689 D27 -1.58276 -0.00016 0.00000 0.01075 0.01075 -1.57201 D28 0.01157 -0.00002 0.00000 -0.00070 -0.00070 0.01087 D29 -3.13164 -0.00005 0.00000 0.00049 0.00049 -3.13115 D30 -3.12400 0.00004 0.00000 0.00028 0.00028 -3.12373 D31 0.01597 0.00001 0.00000 0.00146 0.00146 0.01744 D32 -2.87819 0.00009 0.00000 -0.00212 -0.00212 -2.88031 D33 0.30569 -0.00009 0.00000 0.00159 0.00159 0.30728 D34 -0.29779 -0.00020 0.00000 -0.00080 -0.00080 -0.29859 D35 2.88609 -0.00038 0.00000 0.00291 0.00291 2.88899 D36 1.44105 0.00024 0.00000 0.00637 0.00638 1.44743 D37 -1.65825 0.00006 0.00000 0.01008 0.01009 -1.64817 D38 2.43090 0.00073 0.00000 0.23835 0.23837 2.66927 D39 -1.61791 0.00025 0.00000 0.23675 0.23673 -1.38118 D40 0.45226 0.00057 0.00000 0.23955 0.23956 0.69182 D41 3.09206 0.00031 0.00000 0.00131 0.00131 3.09336 D42 -0.05122 0.00032 0.00000 0.00036 0.00036 -0.05086 D43 -0.09081 0.00048 0.00000 -0.00233 -0.00233 -0.09313 D44 3.04910 0.00049 0.00000 -0.00327 -0.00327 3.04583 D45 -3.12889 0.00005 0.00000 0.00183 0.00183 -3.12705 D46 0.01070 0.00008 0.00000 0.00263 0.00263 0.01333 D47 0.01426 0.00004 0.00000 0.00271 0.00271 0.01696 D48 -3.12934 0.00007 0.00000 0.00351 0.00351 -3.12583 D49 3.13999 -0.00002 0.00000 0.00114 0.00114 3.14113 D50 -0.00504 -0.00006 0.00000 0.00417 0.00417 -0.00087 D51 -0.00323 -0.00001 0.00000 0.00023 0.00023 -0.00301 D52 3.13492 -0.00005 0.00000 0.00326 0.00326 3.13818 D53 -0.01455 -0.00009 0.00000 -0.00361 -0.00361 -0.01815 D54 3.13883 -0.00003 0.00000 -0.00079 -0.00079 3.13804 D55 3.12906 -0.00012 0.00000 -0.00441 -0.00441 3.12465 D56 -0.00075 -0.00006 0.00000 -0.00159 -0.00159 -0.00234 D57 0.00355 0.00009 0.00000 0.00154 0.00154 0.00510 D58 -3.13238 0.00002 0.00000 0.00224 0.00224 -3.13015 D59 3.13354 0.00004 0.00000 -0.00123 -0.00123 3.13231 D60 -0.00240 -0.00004 0.00000 -0.00054 -0.00054 -0.00293 D61 0.00716 -0.00006 0.00000 0.00131 0.00131 0.00847 D62 -3.13996 0.00000 0.00000 -0.00091 -0.00091 -3.14086 D63 -3.14008 0.00002 0.00000 0.00061 0.00061 -3.13947 D64 -0.00401 0.00008 0.00000 -0.00160 -0.00160 -0.00562 D65 -0.19100 0.00013 0.00000 -0.02884 -0.02884 -0.21984 D66 2.92679 0.00289 0.00000 -0.02457 -0.02457 2.90222 D67 2.95627 0.00006 0.00000 -0.02815 -0.02815 2.92812 D68 -0.20913 0.00282 0.00000 -0.02387 -0.02387 -0.23300 D69 -0.00712 0.00001 0.00000 -0.00217 -0.00217 -0.00929 D70 3.13787 0.00005 0.00000 -0.00517 -0.00517 3.13270 D71 3.14008 -0.00005 0.00000 0.00008 0.00008 3.14016 D72 0.00188 -0.00001 0.00000 -0.00291 -0.00291 -0.00103 D73 -0.00903 -0.00002 0.00000 0.00082 0.00082 -0.00821 D74 3.13488 -0.00002 0.00000 0.00027 0.00027 3.13515 D75 3.13418 0.00001 0.00000 -0.00037 -0.00037 3.13381 D76 -0.00509 0.00001 0.00000 -0.00092 -0.00092 -0.00601 Item Value Threshold Converged? Maximum Force 0.006174 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.310518 0.001800 NO RMS Displacement 0.029006 0.001200 NO Predicted change in Energy=-1.883911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016815 0.011169 -0.052817 2 8 0 -0.026492 0.052938 1.374660 3 6 0 1.169891 0.015605 2.025569 4 6 0 2.411386 -0.057394 1.392080 5 6 0 3.574337 -0.096517 2.155528 6 6 0 3.540734 -0.060520 3.552530 7 6 0 4.747738 -0.115081 4.388887 8 6 0 5.913226 -0.759829 3.974183 9 6 0 6.993292 -1.115079 4.810550 10 6 0 8.107754 -1.828194 4.267402 11 6 0 9.174597 -2.213017 5.034641 12 6 0 9.204356 -1.886184 6.404294 13 6 0 8.133991 -1.171677 6.975178 14 6 0 7.062500 -0.803860 6.204713 15 1 0 6.252275 -0.262829 6.675479 16 1 0 8.166497 -0.924925 8.027460 17 7 0 10.302030 -2.265024 7.197316 18 8 0 11.124689 -3.089682 6.736431 19 8 0 10.435311 -1.750615 8.331545 20 1 0 10.003769 -2.754354 4.600418 21 1 0 8.101172 -2.070529 3.210758 22 1 0 6.037679 -0.979765 2.919774 23 1 0 4.531999 -0.120121 5.449035 24 6 0 2.279760 0.023436 4.164424 25 6 0 1.112952 0.056336 3.422864 26 1 0 0.145970 0.115254 3.907595 27 1 0 2.218710 0.063130 5.246336 28 1 0 4.523393 -0.143695 1.636333 29 1 0 2.485728 -0.083224 0.313794 30 1 0 -1.060132 0.049794 -0.356320 31 1 0 0.516522 0.869585 -0.468216 32 1 0 0.435674 -0.914758 -0.416037 33 8 0 5.058470 1.899173 4.483512 34 1 0 5.525599 1.979460 5.325622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428120 0.000000 3 C 2.393319 1.362501 0.000000 4 C 2.826409 2.440435 1.395689 0.000000 5 C 4.217197 3.687554 2.410564 1.391703 0.000000 6 C 5.065552 4.181039 2.821046 2.437822 1.397869 7 C 6.515031 5.648634 4.289911 3.800358 2.522916 8 C 7.209476 6.534398 5.186292 4.407216 3.036098 9 C 8.605949 7.902339 6.553363 5.813647 4.447006 10 C 9.383824 8.835868 7.520595 6.622070 5.292503 11 C 10.738309 10.158250 8.837227 7.978469 6.643175 12 C 11.415964 10.689526 9.345730 8.637778 7.276815 13 C 10.827164 9.972912 8.625947 8.072225 6.721268 14 C 9.483546 8.620749 7.270461 6.734352 5.391059 15 H 9.200355 8.223218 6.894188 6.535207 5.256327 16 H 11.538359 10.599105 9.266056 8.826221 7.500252 17 N 12.814992 12.081168 10.739842 10.041745 8.682390 18 O 13.410528 12.766106 11.442597 10.662012 9.324780 19 O 13.514745 12.692532 11.346051 10.742743 9.378283 20 H 11.389153 10.903785 9.609366 8.672445 7.374224 21 H 8.993670 8.598795 7.334800 6.303488 5.049997 22 H 6.817268 6.342556 5.048339 4.041611 2.726216 23 H 7.139980 6.116398 4.800241 4.578189 3.429995 24 C 4.802034 3.619731 2.409683 2.776644 2.392902 25 C 3.654965 2.343818 1.399047 2.413079 2.772709 26 H 3.965122 2.539564 2.144846 3.389651 3.855941 27 H 5.751634 4.475591 3.387569 3.860951 3.378803 28 H 4.846720 4.561643 3.379772 2.127834 1.082819 29 H 2.531014 2.730426 2.161335 1.081155 2.139447 30 H 1.087252 2.016113 3.263061 3.888423 5.273432 31 H 1.092650 2.087575 2.715720 2.812562 4.143382 32 H 1.092710 2.087253 2.714054 2.812081 4.139284 33 O 7.064090 6.239422 4.970952 4.515768 3.406603 34 H 7.969952 7.081476 5.806830 5.414781 4.262230 6 7 8 9 10 6 C 0.000000 7 C 1.469466 0.000000 8 C 2.509092 1.395006 0.000000 9 C 3.822940 2.494055 1.411473 0.000000 10 C 4.949079 3.773489 2.458319 1.430233 0.000000 11 C 6.210500 4.941195 3.724630 2.452300 1.369269 12 C 6.598654 5.201934 4.243307 2.832566 2.402542 13 C 5.834998 4.389990 3.755981 2.447451 2.786352 14 C 4.470958 3.021550 2.509589 1.430153 2.427960 15 H 4.140797 2.741162 2.767484 2.180229 3.419358 16 H 6.493834 5.057962 4.640425 3.429444 3.867478 17 N 7.991209 6.584807 5.649407 4.238723 3.686471 18 O 8.765239 7.417865 6.341733 4.967546 4.097481 19 O 8.557488 7.111118 6.357477 4.964756 4.684101 20 H 7.079946 5.885267 4.593783 3.434290 2.136246 21 H 4.995452 4.056758 2.662304 2.167860 1.084097 22 H 2.734982 2.137737 1.084268 2.122861 2.611731 23 H 2.140769 1.081889 2.119482 2.730489 4.135190 24 C 1.404108 2.482033 3.721797 4.891940 6.115934 25 C 2.434049 3.764871 4.900276 6.154371 7.293281 26 H 3.417805 4.632598 5.833647 7.015331 8.203441 27 H 2.152212 2.676371 3.993130 4.937076 6.262288 28 H 2.155075 2.761830 2.788691 4.137589 4.754756 29 H 3.406312 4.660911 5.060038 6.450091 7.091058 30 H 6.038149 7.501701 8.248422 9.639041 10.438188 31 H 5.116381 6.516457 7.177347 8.587946 9.345100 32 H 5.110836 6.505434 7.021510 8.388068 9.034920 33 O 2.647764 2.040277 2.839070 3.596694 4.820591 34 H 3.353367 2.422735 3.079018 3.463466 4.720761 11 12 13 14 15 11 C 0.000000 12 C 1.408423 0.000000 13 C 2.435762 1.407875 0.000000 14 C 2.795666 2.408071 1.370037 0.000000 15 H 3.877570 3.379883 2.111085 1.082035 0.000000 16 H 3.410633 2.153100 1.081314 2.134449 2.435255 17 N 2.439462 1.406162 2.438267 3.689826 4.547704 18 O 2.732671 2.290502 3.560901 4.691384 5.633403 19 O 3.559887 2.290835 2.733308 4.098245 4.738549 20 H 1.081259 2.155632 3.411806 3.876758 4.958557 21 H 2.121106 3.383736 3.870384 3.412779 4.323250 22 H 3.979174 4.794926 4.569207 3.445580 3.829539 23 H 5.109369 5.085511 4.050831 2.728000 2.117518 24 C 7.300533 7.524208 6.603079 5.265149 4.708314 25 C 8.528652 8.839295 7.963790 6.623876 6.090486 26 H 9.391868 9.606957 8.653019 7.345740 6.714990 27 H 7.321886 7.344382 6.285236 5.013228 4.291660 28 H 6.120808 6.905153 6.526595 5.268110 5.328811 29 H 8.459514 9.245800 8.801230 7.494604 7.395281 30 H 11.786961 12.442413 11.822638 10.476308 10.149642 31 H 10.711962 11.415083 10.844202 9.496222 9.231122 32 H 10.380951 11.151250 10.675212 9.368108 9.194970 33 O 5.844343 5.933524 5.009725 3.779558 3.302142 34 H 5.565673 5.444263 4.410715 3.298748 2.716254 16 17 18 19 20 16 H 0.000000 17 N 2.654338 0.000000 18 O 3.886365 1.252695 0.000000 19 O 2.433464 1.252540 2.193795 0.000000 20 H 4.297325 2.659377 2.435458 3.887806 0.000000 21 H 4.951495 4.557878 4.755070 5.636755 2.453293 22 H 5.533835 6.175268 6.700469 7.015742 4.658712 23 H 4.528306 6.399246 7.344334 6.768786 6.131851 24 C 7.104654 8.876502 9.723142 9.328728 8.219886 25 C 8.480429 10.201684 11.005091 10.689555 9.398576 26 H 9.076569 10.937712 11.781604 11.354441 10.290328 27 H 6.639809 8.635200 9.564364 8.962182 8.304370 28 H 7.397908 8.295614 8.846861 9.075177 6.755432 29 H 9.616665 10.641321 11.176793 11.413167 9.057098 30 H 12.504740 13.838877 14.444143 14.521214 12.443569 31 H 11.572333 12.819607 13.420728 13.516050 11.350412 32 H 11.448073 12.535204 13.043892 13.312084 10.958895 33 O 5.494991 7.224970 8.170883 7.552398 6.791536 34 H 4.765472 6.658316 7.683514 6.859614 6.556594 21 22 23 24 25 21 H 0.000000 22 H 2.352114 0.000000 23 H 4.642518 3.066467 0.000000 24 C 6.259633 4.083812 2.596809 0.000000 25 C 7.307788 5.057622 3.978240 1.382908 0.000000 26 H 8.279400 6.073474 4.654964 2.151151 1.083277 27 H 6.580231 4.591846 2.329372 1.084360 2.132557 28 H 4.357982 2.153903 3.812785 3.384238 3.855232 29 H 6.623820 4.495695 5.528046 3.857610 3.401516 30 H 10.057301 7.884904 8.062441 5.620738 4.359423 31 H 8.927824 6.736598 7.219241 5.028552 4.019653 32 H 8.558581 6.520301 7.197944 5.026080 4.017323 33 O 5.161054 3.419417 2.299338 3.367706 4.481979 34 H 5.244868 3.848031 2.326094 3.963570 5.175940 26 27 28 29 30 26 H 0.000000 27 H 2.468035 0.000000 28 H 4.938372 4.287944 0.000000 29 H 4.292932 4.941932 2.429988 0.000000 30 H 4.431697 6.491590 5.931597 3.611076 0.000000 31 H 4.455788 6.016970 4.637982 2.323178 1.780566 32 H 4.454059 6.016473 4.638556 2.329554 1.780832 33 O 5.258014 3.466583 3.544863 5.285400 8.017573 34 H 5.867408 3.822843 4.372992 6.214009 8.909542 31 32 33 34 31 H 0.000000 32 H 1.786936 0.000000 33 O 6.797717 7.300277 0.000000 34 H 7.738943 8.200639 0.966335 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.944680 1.231967 -0.078984 2 8 0 -6.256369 0.093030 -0.597229 3 6 0 -4.917798 -0.008372 -0.364092 4 6 0 -4.168245 0.925734 0.352542 5 6 0 -2.801892 0.726718 0.526641 6 6 0 -2.147602 -0.393080 0.005109 7 6 0 -0.704813 -0.626465 0.157501 8 6 0 0.209290 0.418939 0.290117 9 6 0 1.608421 0.305747 0.142217 10 6 0 2.430442 1.471509 0.246372 11 6 0 3.790502 1.423820 0.095171 12 6 0 4.423396 0.189908 -0.150919 13 6 0 3.651980 -0.983997 -0.245655 14 6 0 2.289991 -0.926176 -0.109112 15 1 0 1.725107 -1.845001 -0.195515 16 1 0 4.147271 -1.926548 -0.434137 17 7 0 5.820937 0.128856 -0.293895 18 8 0 6.460998 1.196029 -0.437791 19 8 0 6.385276 -0.988554 -0.251794 20 1 0 4.389487 2.320424 0.175423 21 1 0 1.953929 2.423465 0.451268 22 1 0 -0.160318 1.399453 0.568722 23 1 0 -0.361925 -1.520330 -0.346400 24 6 0 -2.926564 -1.322505 -0.702637 25 6 0 -4.284044 -1.138471 -0.891885 26 1 0 -4.872585 -1.860362 -1.445041 27 1 0 -2.451882 -2.207379 -1.111918 28 1 0 -2.247975 1.463410 1.094933 29 1 0 -4.632848 1.804640 0.777469 30 1 0 -7.982775 1.111123 -0.378773 31 1 0 -6.881083 1.268020 1.011218 32 1 0 -6.547235 2.157726 -0.502093 33 8 0 -0.820711 -1.679698 1.901060 34 1 0 -0.027571 -2.228749 1.843821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888512 0.0995168 0.0960671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1370.7719882675 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.92D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000516 0.000040 0.000005 Ang= 0.06 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= 22048563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 816. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2646 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1929 793. Error on total polarization charges = 0.02526 SCF Done: E(RB3LYP) = -935.951787236 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 -0.000734923 0.000047320 0.000038828 2 8 -0.000259157 0.000030384 -0.000469532 3 6 -0.000001407 -0.000068479 0.000708644 4 6 0.000562226 0.000051566 -0.000029739 5 6 0.000088464 0.000267329 0.000221610 6 6 -0.001211942 -0.000314543 -0.001135041 7 6 -0.000064185 0.008127504 0.002003079 8 6 0.003786628 -0.001510095 -0.000084508 9 6 -0.001569771 0.000595904 -0.001361702 10 6 0.000861396 -0.000116346 -0.000125423 11 6 -0.001546093 -0.001153859 -0.000700326 12 6 0.000170889 -0.000597270 0.000579854 13 6 -0.000411973 0.001422138 -0.000617217 14 6 -0.000067390 -0.000388753 0.001009862 15 1 -0.000062678 0.000169488 -0.000144817 16 1 0.000038402 -0.000005855 -0.000348038 17 7 -0.002009703 0.003396907 -0.003929663 18 8 0.002243085 0.000683347 0.003008882 19 8 0.001889830 -0.003979731 0.001885543 20 1 -0.000297243 0.000145483 0.000183889 21 1 -0.000078564 0.000123150 -0.000086080 22 1 -0.000442597 -0.000633505 0.000068192 23 1 -0.000422313 -0.000089854 0.000068039 24 6 0.000420492 -0.000067062 -0.000025773 25 6 -0.000079823 -0.000068117 -0.000336004 26 1 -0.000026369 -0.000013623 -0.000010498 27 1 -0.000023108 -0.000081374 -0.000000338 28 1 0.000081423 -0.000159114 0.000088931 29 1 0.000163199 0.000009562 0.000373410 30 1 0.000038265 -0.000014513 -0.000182248 31 1 -0.000064306 -0.000030015 -0.000098405 32 1 -0.000057379 0.000051699 -0.000114654 33 8 -0.001790289 -0.005229717 -0.000155113 34 1 0.000876916 -0.000599957 -0.000283643 ------------------------------------------------------------------- Cartesian Forces: Max 0.008127504 RMS 0.001426381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006098137 RMS 0.000931793 Search for a saddle point. Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04216 -0.00013 0.01077 0.01331 0.01676 Eigenvalues --- 0.01693 0.01800 0.01873 0.01969 0.02004 Eigenvalues --- 0.02006 0.02012 0.02034 0.02086 0.02112 Eigenvalues --- 0.02146 0.02150 0.02152 0.02166 0.02169 Eigenvalues --- 0.02176 0.02183 0.02189 0.02218 0.02283 Eigenvalues --- 0.02295 0.03134 0.05739 0.07199 0.10046 Eigenvalues --- 0.10603 0.10686 0.11663 0.15969 0.15987 Eigenvalues --- 0.15990 0.15993 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16069 0.18399 0.19729 0.22000 0.22003 Eigenvalues --- 0.22012 0.22937 0.22967 0.23998 0.24046 Eigenvalues --- 0.24998 0.24999 0.25000 0.25003 0.25016 Eigenvalues --- 0.25149 0.30963 0.34437 0.34443 0.34975 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35826 Eigenvalues --- 0.35900 0.38457 0.39444 0.41404 0.41941 Eigenvalues --- 0.42305 0.42658 0.43044 0.43836 0.44857 Eigenvalues --- 0.44881 0.45571 0.45855 0.46556 0.47889 Eigenvalues --- 0.48593 0.51430 0.52286 0.54012 0.79565 Eigenvalues --- 0.80519 Eigenvectors required to have negative eigenvalues: R16 A25 D68 D66 D32 1 0.82797 -0.16865 0.16274 0.16252 -0.13668 D22 D26 D35 D33 D67 1 0.13489 -0.13473 0.13127 -0.12847 0.12694 RFO step: Lambda0=6.869545895D-04 Lambda=-1.23361596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829137 RMS(Int)= 0.04339801 Iteration 2 RMS(Cart)= 0.02655905 RMS(Int)= 0.01675411 Iteration 3 RMS(Cart)= 0.01649400 RMS(Int)= 0.00107773 Iteration 4 RMS(Cart)= 0.00107543 RMS(Int)= 0.00003887 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00003885 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69876 0.00035 0.00000 -0.00024 -0.00024 2.69851 R2 2.05461 0.00001 0.00000 -0.00016 -0.00016 2.05445 R3 2.06481 -0.00002 0.00000 0.00008 0.00008 2.06489 R4 2.06492 -0.00003 0.00000 0.00005 0.00005 2.06497 R5 2.57475 0.00134 0.00000 -0.00006 -0.00006 2.57470 R6 2.63747 0.00072 0.00000 -0.00029 -0.00029 2.63718 R7 2.64382 -0.00015 0.00000 -0.00026 -0.00026 2.64355 R8 2.62994 0.00013 0.00000 0.00040 0.00040 2.63034 R9 2.04309 -0.00036 0.00000 0.00000 0.00000 2.04309 R10 2.64159 -0.00040 0.00000 -0.00024 -0.00024 2.64135 R11 2.04623 0.00004 0.00000 -0.00019 -0.00019 2.04604 R12 2.77689 0.00145 0.00000 0.00086 0.00086 2.77775 R13 2.65338 -0.00025 0.00000 0.00029 0.00029 2.65367 R14 2.63618 0.00314 0.00000 -0.00500 -0.00500 2.63118 R15 2.04447 0.00015 0.00000 -0.00065 -0.00065 2.04383 R16 3.85556 -0.00591 0.00000 0.05592 0.05592 3.91149 R17 2.66730 -0.00110 0.00000 0.00550 0.00550 2.67280 R18 2.04897 0.00001 0.00000 -0.00002 -0.00002 2.04895 R19 2.70275 0.00039 0.00000 -0.00242 -0.00242 2.70033 R20 2.70260 0.00058 0.00000 -0.00191 -0.00191 2.70068 R21 2.58754 -0.00004 0.00000 0.00150 0.00150 2.58905 R22 2.04865 0.00006 0.00000 -0.00005 -0.00005 2.04859 R23 2.66153 0.00104 0.00000 -0.00201 -0.00201 2.65952 R24 2.04328 -0.00038 0.00000 -0.00028 -0.00028 2.04301 R25 2.66050 0.00099 0.00000 -0.00197 -0.00197 2.65853 R26 2.65726 0.00217 0.00000 0.00733 0.00733 2.66459 R27 2.58899 0.00016 0.00000 0.00185 0.00185 2.59085 R28 2.04339 -0.00034 0.00000 -0.00016 -0.00016 2.04323 R29 2.04475 0.00007 0.00000 0.00069 0.00069 2.04544 R30 2.36725 -0.00009 0.00000 -0.00311 -0.00311 2.36414 R31 2.36696 0.00028 0.00000 -0.00344 -0.00344 2.36352 R32 2.61332 0.00032 0.00000 -0.00002 -0.00002 2.61329 R33 2.04914 -0.00000 0.00000 -0.00016 -0.00016 2.04899 R34 2.04710 0.00002 0.00000 0.00006 0.00006 2.04716 R35 1.82611 0.00012 0.00000 0.00028 0.00028 1.82639 A1 1.84573 0.00021 0.00000 -0.00136 -0.00136 1.84437 A2 1.93942 0.00010 0.00000 0.00054 0.00054 1.93997 A3 1.93890 0.00013 0.00000 0.00049 0.00049 1.93938 A4 1.91172 -0.00016 0.00000 0.00012 0.00012 1.91184 A5 1.91206 -0.00017 0.00000 0.00008 0.00008 1.91214 A6 1.91476 -0.00011 0.00000 0.00007 0.00007 1.91483 A7 2.06095 0.00213 0.00000 -0.00098 -0.00098 2.05997 A8 2.17204 0.00108 0.00000 0.00008 0.00008 2.17212 A9 2.02706 -0.00053 0.00000 -0.00026 -0.00026 2.02680 A10 2.08409 -0.00055 0.00000 0.00018 0.00018 2.08426 A11 2.08954 0.00019 0.00000 -0.00003 -0.00003 2.08951 A12 2.11192 0.00010 0.00000 0.00001 0.00001 2.11193 A13 2.08172 -0.00029 0.00000 0.00002 0.00001 2.08174 A14 2.12636 0.00006 0.00000 0.00035 0.00035 2.12671 A15 2.06076 0.00009 0.00000 -0.00076 -0.00076 2.06001 A16 2.09599 -0.00015 0.00000 0.00041 0.00041 2.09639 A17 2.15089 -0.00014 0.00000 0.00283 0.00283 2.15372 A18 2.04727 -0.00004 0.00000 -0.00089 -0.00089 2.04637 A19 2.08500 0.00018 0.00000 -0.00191 -0.00192 2.08309 A20 2.13437 -0.00036 0.00000 0.01019 0.01012 2.14449 A21 1.97588 0.00007 0.00000 0.00048 0.00015 1.97604 A22 1.68589 0.00033 0.00000 -0.02637 -0.02636 1.65952 A23 2.04401 0.00014 0.00000 0.00396 0.00389 2.04791 A24 1.92073 -0.00006 0.00000 0.01594 0.01601 1.93674 A25 1.56032 0.00005 0.00000 -0.02020 -0.02022 1.54010 A26 2.18889 0.00016 0.00000 -0.00102 -0.00102 2.18787 A27 2.07001 -0.00022 0.00000 0.00260 0.00260 2.07262 A28 2.02344 0.00007 0.00000 -0.00157 -0.00157 2.02187 A29 2.09062 0.00007 0.00000 -0.00097 -0.00097 2.08964 A30 2.16506 0.00027 0.00000 -0.00030 -0.00030 2.16476 A31 2.02751 -0.00034 0.00000 0.00128 0.00128 2.02879 A32 2.13465 0.00016 0.00000 -0.00055 -0.00055 2.13410 A33 2.06789 -0.00022 0.00000 0.00047 0.00047 2.06836 A34 2.08064 0.00005 0.00000 0.00007 0.00007 2.08072 A35 2.08995 0.00066 0.00000 -0.00062 -0.00062 2.08934 A36 2.10967 -0.00030 0.00000 -0.00014 -0.00015 2.10952 A37 2.08347 -0.00036 0.00000 0.00081 0.00081 2.08428 A38 2.08983 -0.00119 0.00000 0.00136 0.00136 2.09119 A39 2.09718 0.00056 0.00000 -0.00060 -0.00060 2.09659 A40 2.09616 0.00063 0.00000 -0.00076 -0.00076 2.09540 A41 2.09765 0.00059 0.00000 -0.00083 -0.00083 2.09682 A42 2.08009 -0.00030 0.00000 0.00084 0.00084 2.08094 A43 2.10542 -0.00029 0.00000 -0.00001 -0.00001 2.10541 A44 2.12662 0.00011 0.00000 -0.00063 -0.00063 2.12598 A45 2.09059 -0.00022 0.00000 0.00105 0.00105 2.09164 A46 2.06598 0.00011 0.00000 -0.00041 -0.00041 2.06557 A47 2.07431 0.00284 0.00000 0.00151 0.00151 2.07582 A48 2.07500 0.00330 0.00000 -0.00007 -0.00007 2.07493 A49 2.13370 -0.00610 0.00000 -0.00142 -0.00142 2.13228 A50 2.12406 0.00011 0.00000 0.00089 0.00089 2.12494 A51 2.08008 -0.00004 0.00000 -0.00100 -0.00100 2.07908 A52 2.07905 -0.00008 0.00000 0.00011 0.00011 2.07916 A53 2.09501 0.00022 0.00000 -0.00051 -0.00051 2.09450 A54 2.07695 -0.00013 0.00000 0.00005 0.00005 2.07700 A55 2.11122 -0.00009 0.00000 0.00045 0.00045 2.11168 A56 1.76814 -0.00092 0.00000 -0.01271 -0.01271 1.75543 D1 3.14009 -0.00001 0.00000 -0.00135 -0.00135 3.13874 D2 -1.07007 -0.00003 0.00000 -0.00172 -0.00172 -1.07179 D3 1.06694 -0.00000 0.00000 -0.00091 -0.00091 1.06603 D4 0.00314 -0.00003 0.00000 0.00172 0.00172 0.00486 D5 -3.13970 -0.00004 0.00000 -0.00079 -0.00079 -3.14049 D6 -3.13642 -0.00000 0.00000 -0.00225 -0.00225 -3.13868 D7 0.00622 -0.00003 0.00000 -0.00095 -0.00095 0.00526 D8 0.00646 0.00001 0.00000 0.00033 0.00033 0.00679 D9 -3.13409 -0.00002 0.00000 0.00163 0.00163 -3.13246 D10 -3.14109 0.00004 0.00000 0.00155 0.00155 -3.13954 D11 -0.00124 0.00002 0.00000 0.00100 0.00100 -0.00024 D12 -0.00068 0.00003 0.00000 -0.00082 -0.00082 -0.00150 D13 3.13917 0.00001 0.00000 -0.00137 -0.00137 3.13780 D14 -0.00359 -0.00005 0.00000 0.00117 0.00117 -0.00242 D15 -3.13179 -0.00008 0.00000 0.00114 0.00114 -3.13065 D16 3.13697 -0.00002 0.00000 -0.00011 -0.00011 3.13687 D17 0.00877 -0.00005 0.00000 -0.00014 -0.00014 0.00863 D18 3.12938 0.00003 0.00000 0.00197 0.00198 3.13135 D19 -0.00493 0.00004 0.00000 -0.00209 -0.00209 -0.00702 D20 -0.02587 0.00007 0.00000 0.00200 0.00200 -0.02387 D21 3.12301 0.00008 0.00000 -0.00207 -0.00207 3.12094 D22 -0.49592 -0.00021 0.00000 0.01697 0.01700 -0.47892 D23 -3.09727 0.00002 0.00000 -0.01201 -0.01201 -3.10928 D24 1.57702 -0.00019 0.00000 0.02150 0.02146 1.59848 D25 2.63823 -0.00023 0.00000 0.02112 0.02116 2.65939 D26 0.03689 0.00000 0.00000 -0.00786 -0.00786 0.02903 D27 -1.57201 -0.00021 0.00000 0.02565 0.02562 -1.54639 D28 0.01087 0.00000 0.00000 0.00160 0.00160 0.01246 D29 -3.13115 -0.00005 0.00000 0.00135 0.00135 -3.12980 D30 -3.12373 0.00002 0.00000 -0.00233 -0.00232 -3.12605 D31 0.01744 -0.00004 0.00000 -0.00257 -0.00257 0.01487 D32 -2.88031 0.00023 0.00000 -0.00968 -0.00968 -2.88999 D33 0.30728 0.00001 0.00000 -0.01016 -0.01016 0.29712 D34 -0.29859 -0.00003 0.00000 0.01946 0.01948 -0.27911 D35 2.88899 -0.00025 0.00000 0.01899 0.01901 2.90800 D36 1.44743 0.00006 0.00000 0.00607 0.00605 1.45348 D37 -1.64817 -0.00016 0.00000 0.00559 0.00557 -1.64259 D38 2.66927 0.00069 0.00000 0.51738 0.51762 -3.09630 D39 -1.38118 0.00044 0.00000 0.52137 0.52138 -0.85980 D40 0.69182 0.00060 0.00000 0.52036 0.52010 1.21192 D41 3.09336 0.00027 0.00000 -0.00011 -0.00011 3.09325 D42 -0.05086 0.00032 0.00000 0.00310 0.00310 -0.04776 D43 -0.09313 0.00048 0.00000 0.00045 0.00045 -0.09268 D44 3.04583 0.00053 0.00000 0.00366 0.00366 3.04949 D45 -3.12705 0.00005 0.00000 0.00268 0.00268 -3.12437 D46 0.01333 0.00006 0.00000 0.00165 0.00165 0.01498 D47 0.01696 0.00001 0.00000 -0.00028 -0.00028 0.01668 D48 -3.12583 0.00001 0.00000 -0.00132 -0.00132 -3.12715 D49 3.14113 -0.00004 0.00000 -0.00388 -0.00388 3.13725 D50 -0.00087 -0.00011 0.00000 -0.00272 -0.00272 -0.00358 D51 -0.00301 0.00000 0.00000 -0.00078 -0.00078 -0.00378 D52 3.13818 -0.00007 0.00000 0.00039 0.00039 3.13857 D53 -0.01815 -0.00004 0.00000 0.00228 0.00228 -0.01588 D54 3.13804 -0.00004 0.00000 -0.00185 -0.00185 3.13619 D55 3.12465 -0.00004 0.00000 0.00332 0.00332 3.12797 D56 -0.00234 -0.00004 0.00000 -0.00081 -0.00081 -0.00315 D57 0.00510 0.00005 0.00000 -0.00323 -0.00323 0.00187 D58 -3.13015 -0.00003 0.00000 -0.00419 -0.00419 -3.13433 D59 3.13231 0.00005 0.00000 0.00083 0.00083 3.13313 D60 -0.00293 -0.00004 0.00000 -0.00013 -0.00013 -0.00307 D61 0.00847 -0.00004 0.00000 0.00220 0.00220 0.01068 D62 -3.14086 0.00002 0.00000 0.00228 0.00228 -3.13858 D63 -3.13947 0.00005 0.00000 0.00316 0.00316 -3.13631 D64 -0.00562 0.00011 0.00000 0.00324 0.00324 -0.00237 D65 -0.21984 0.00057 0.00000 0.02593 0.02593 -0.19391 D66 2.90222 0.00285 0.00000 0.02717 0.02717 2.92939 D67 2.92812 0.00049 0.00000 0.02496 0.02496 2.95308 D68 -0.23300 0.00277 0.00000 0.02620 0.02620 -0.20680 D69 -0.00929 0.00001 0.00000 -0.00019 -0.00019 -0.00948 D70 3.13270 0.00008 0.00000 -0.00134 -0.00134 3.13136 D71 3.14016 -0.00005 0.00000 -0.00028 -0.00028 3.13988 D72 -0.00103 0.00002 0.00000 -0.00143 -0.00143 -0.00247 D73 -0.00821 -0.00004 0.00000 -0.00018 -0.00017 -0.00839 D74 3.13515 -0.00002 0.00000 0.00039 0.00039 3.13554 D75 3.13381 0.00002 0.00000 0.00007 0.00007 3.13388 D76 -0.00601 0.00003 0.00000 0.00063 0.00063 -0.00538 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.564810 0.001800 NO RMS Displacement 0.066262 0.001200 NO Predicted change in Energy=-7.337073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029386 0.035655 -0.046568 2 8 0 -0.038715 0.063942 1.381114 3 6 0 1.158143 0.014501 2.030275 4 6 0 2.398589 -0.056615 1.394860 5 6 0 3.562385 -0.106233 2.156794 6 6 0 3.530771 -0.084155 3.554006 7 6 0 4.736944 -0.147461 4.391747 8 6 0 5.913093 -0.766914 3.977483 9 6 0 6.995025 -1.115217 4.819258 10 6 0 8.123246 -1.802966 4.275180 11 6 0 9.190202 -2.182689 5.046213 12 6 0 9.201835 -1.877206 6.419968 13 6 0 8.117918 -1.186667 6.992209 14 6 0 7.047052 -0.822905 6.217217 15 1 0 6.224600 -0.301121 6.689346 16 1 0 8.138031 -0.954401 8.048005 17 7 0 10.299422 -2.256112 7.219939 18 8 0 11.151570 -3.040110 6.746323 19 8 0 10.399160 -1.781493 8.372802 20 1 0 10.030069 -2.706620 4.611558 21 1 0 8.128406 -2.031157 3.215412 22 1 0 6.050054 -0.973235 2.921884 23 1 0 4.520419 -0.150864 5.451391 24 6 0 2.270305 -0.000602 4.167357 25 6 0 1.102608 0.043208 3.427787 26 1 0 0.136310 0.102041 3.913960 27 1 0 2.211040 0.029747 5.249588 28 1 0 4.510315 -0.150556 1.635504 29 1 0 2.471769 -0.071741 0.316289 30 1 0 -1.072929 0.080919 -0.348073 31 1 0 0.506547 0.896094 -0.454490 32 1 0 0.419263 -0.888462 -0.419123 33 8 0 4.983526 1.904054 4.513569 34 1 0 5.800972 1.954349 5.026738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427993 0.000000 3 C 2.392478 1.362470 0.000000 4 C 2.825118 2.440322 1.395534 0.000000 5 C 4.216131 3.687623 2.410594 1.391915 0.000000 6 C 5.064900 4.181462 2.821498 2.438136 1.397744 7 C 6.515372 5.649383 4.290757 3.802300 2.525134 8 C 7.221507 6.546409 5.197285 4.418847 3.045855 9 C 8.622246 7.917371 6.566878 5.828754 4.459796 10 C 9.408690 8.858814 7.540255 6.642115 5.307346 11 C 10.763748 10.181023 8.856495 7.998661 6.658284 12 C 11.431998 10.702611 9.356759 8.651614 7.287962 13 C 10.835914 9.978932 8.631458 8.081959 6.730636 14 C 9.489368 8.624529 7.273993 6.741701 5.398477 15 H 9.197733 8.218255 6.890250 6.536798 5.260171 16 H 11.541622 10.599229 9.266644 8.832416 7.507483 17 N 12.835054 12.097588 10.754129 10.059449 8.697419 18 O 13.439401 12.792307 11.464744 10.684292 9.341689 19 O 13.525620 12.697975 11.351195 10.755279 9.390780 20 H 11.419757 10.931249 9.632165 8.695353 7.390455 21 H 9.025619 8.628787 7.360287 6.328035 5.067006 22 H 6.840260 6.365754 5.069653 4.062658 2.743274 23 H 7.138843 6.115473 4.799613 4.578918 3.431354 24 C 4.800735 3.619239 2.409201 2.776028 2.392277 25 C 3.654122 2.343484 1.398909 2.412949 2.772771 26 H 3.964549 2.539173 2.144778 3.389534 3.856034 27 H 5.750550 4.475228 3.387152 3.860254 3.377869 28 H 4.844887 4.561185 3.379371 2.127469 1.082719 29 H 2.529620 2.730347 2.161203 1.081156 2.139647 30 H 1.087169 2.014938 3.261692 3.886923 5.272146 31 H 1.092694 2.087877 2.715851 2.812040 4.142657 32 H 1.092737 2.087503 2.713086 2.810735 4.138411 33 O 7.029584 6.198483 4.936671 4.500274 3.408120 34 H 7.963222 7.139059 5.856421 5.367562 4.182565 6 7 8 9 10 6 C 0.000000 7 C 1.469922 0.000000 8 C 2.514149 1.392358 0.000000 9 C 3.829492 2.493642 1.414382 0.000000 10 C 4.956332 3.771118 2.459025 1.428951 0.000000 11 C 6.217691 4.939837 3.726399 2.451491 1.370065 12 C 6.602252 5.200092 4.244327 2.830708 2.401870 13 C 5.837696 4.390141 3.758460 2.446980 2.786054 14 C 4.472435 3.020789 2.511057 1.429140 2.426977 15 H 4.139341 2.741477 2.769152 2.180261 3.418859 16 H 6.494629 5.058337 4.642699 3.428868 3.867104 17 N 7.998193 6.586824 5.654301 4.240749 3.689538 18 O 8.775257 7.420167 6.346301 4.969473 4.099734 19 O 8.560170 7.111930 6.361839 4.965857 4.687297 20 H 7.087779 5.883433 4.594998 3.433248 2.136753 21 H 5.004369 4.053898 2.662081 2.166984 1.084070 22 H 2.745328 2.136973 1.084258 2.124419 2.611128 23 H 2.141010 1.081546 2.119307 2.730063 4.134402 24 C 1.404263 2.481174 3.727356 4.897992 6.125117 25 C 2.434776 3.764834 4.909097 6.164311 7.308611 26 H 3.418568 4.632102 5.842118 7.024476 8.218922 27 H 2.151666 2.673478 3.994761 4.937878 6.265979 28 H 2.155125 2.765546 2.798669 4.152185 4.769865 29 H 3.406530 4.663272 5.072506 6.467257 7.114011 30 H 6.037179 7.501512 8.260373 9.655255 10.463897 31 H 5.116137 6.516999 7.186008 8.599892 9.363162 32 H 5.110200 6.506606 7.037548 8.410274 9.067754 33 O 2.642770 2.069869 2.878464 3.640821 4.863812 34 H 3.387957 2.439872 2.918695 3.300159 4.480537 11 12 13 14 15 11 C 0.000000 12 C 1.407358 0.000000 13 C 2.434903 1.406834 0.000000 14 C 2.795237 2.407436 1.371018 0.000000 15 H 3.877497 3.379429 2.112007 1.082402 0.000000 16 H 3.409767 2.152616 1.081230 2.135255 2.435970 17 N 2.441484 1.410043 2.440191 3.692891 4.550571 18 O 2.733589 2.293538 3.563531 4.694999 5.637406 19 O 3.562124 2.292664 2.732017 4.099032 4.738405 20 H 1.081113 2.155051 3.410877 3.876198 4.958350 21 H 2.121841 3.383065 3.870074 3.411749 4.322699 22 H 3.979458 4.794526 4.570466 3.446131 3.830923 23 H 5.108753 5.082721 4.048334 2.724335 2.111715 24 C 7.308821 7.526089 6.601600 5.262644 4.699701 25 C 8.543015 8.845260 7.964439 6.623254 6.082034 26 H 9.406113 9.611516 8.651154 7.342947 6.703177 27 H 7.324271 7.340128 6.277547 5.005031 4.276802 28 H 6.137087 6.919738 6.540842 5.280073 5.338798 29 H 8.483255 9.263282 8.814191 7.504559 7.399473 30 H 11.813302 12.458387 11.830393 10.481127 10.145204 31 H 10.730448 11.426172 10.850078 9.499728 9.228426 32 H 10.415099 11.175167 10.690466 9.379387 9.196588 33 O 5.889084 5.977159 5.051795 3.820585 3.337225 34 H 5.348116 5.309217 4.370046 3.268501 2.833880 16 17 18 19 20 16 H 0.000000 17 N 2.655514 0.000000 18 O 3.889213 1.251048 0.000000 19 O 2.429460 1.250721 2.189902 0.000000 20 H 4.296423 2.660670 2.434380 3.890893 0.000000 21 H 4.951107 4.560719 4.756558 5.640685 2.453935 22 H 5.535081 6.178688 6.702520 7.020008 4.658341 23 H 4.524952 6.399743 7.348249 6.764110 6.131350 24 C 7.099252 8.881008 9.734811 9.323927 8.230054 25 C 8.475779 10.210225 11.022758 10.686842 9.416074 26 H 9.068293 10.944370 11.799634 11.347029 10.308331 27 H 6.627889 8.633039 9.570649 8.948763 8.308550 28 H 7.411252 8.314628 8.864325 9.095583 6.771856 29 H 9.626269 10.663208 11.202477 11.431280 9.084042 30 H 12.506311 13.858820 14.474449 14.530350 12.475772 31 H 11.573950 12.834862 13.441054 13.526062 11.372856 32 H 11.457574 12.563570 13.082646 13.330183 10.999138 33 O 5.532984 7.272563 8.214300 7.603028 6.836338 34 H 4.801118 6.540196 7.518677 6.804116 6.307319 21 22 23 24 25 21 H 0.000000 22 H 2.350512 0.000000 23 H 4.642486 3.068303 0.000000 24 C 6.272695 4.096793 2.595060 0.000000 25 C 7.328706 5.076053 3.976691 1.382896 0.000000 26 H 8.301332 6.092027 4.652749 2.151437 1.083308 27 H 6.587900 4.600240 2.325205 1.084278 2.132549 28 H 4.373025 2.168494 3.815900 3.383845 3.855165 29 H 6.651448 4.517293 5.529240 3.856990 3.401358 30 H 10.090781 7.908271 8.060587 5.618983 4.357924 31 H 8.951520 6.754610 7.217113 5.027562 4.019301 32 H 8.599214 6.547925 7.199060 5.024983 4.016676 33 O 5.202054 3.456839 2.305791 3.333038 4.438829 34 H 4.958035 3.614305 2.500414 4.126255 5.318246 26 27 28 29 30 26 H 0.000000 27 H 2.468529 0.000000 28 H 4.938329 4.287281 0.000000 29 H 4.292762 4.941227 2.429447 0.000000 30 H 4.430309 6.490061 5.929653 3.609649 0.000000 31 H 4.455441 6.016009 4.636131 2.322262 1.780613 32 H 4.453849 6.015635 4.637101 2.328228 1.780838 33 O 5.205986 3.426577 3.567718 5.275400 7.977471 34 H 6.062815 4.079384 4.194864 6.113670 8.924621 31 32 33 34 31 H 0.000000 32 H 1.787039 0.000000 33 O 6.763204 7.277506 0.000000 34 H 7.693809 8.167115 0.966483 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.955902 1.212111 -0.091550 2 8 0 -6.263586 0.066969 -0.590060 3 6 0 -4.922810 -0.019302 -0.363782 4 6 0 -4.176072 0.934633 0.328969 5 6 0 -2.807362 0.748315 0.500281 6 6 0 -2.147603 -0.377038 -0.001700 7 6 0 -0.702785 -0.601990 0.148526 8 6 0 0.214430 0.437541 0.277959 9 6 0 1.616407 0.314238 0.137483 10 6 0 2.443361 1.475326 0.237085 11 6 0 3.804328 1.419018 0.089856 12 6 0 4.429355 0.181039 -0.149737 13 6 0 3.653104 -0.988883 -0.238620 14 6 0 2.290239 -0.922555 -0.104872 15 1 0 1.720454 -1.839096 -0.187893 16 1 0 4.143417 -1.935296 -0.420152 17 7 0 5.830293 0.111719 -0.293915 18 8 0 6.479529 1.174132 -0.415952 19 8 0 6.384795 -1.009217 -0.275652 20 1 0 4.407785 2.312902 0.164811 21 1 0 1.971540 2.431249 0.434069 22 1 0 -0.148782 1.423089 0.547008 23 1 0 -0.360563 -1.509614 -0.329852 24 6 0 -2.924754 -1.326647 -0.684514 25 6 0 -4.284470 -1.156314 -0.870412 26 1 0 -4.871254 -1.894229 -1.404006 27 1 0 -2.445842 -2.216767 -1.076929 28 1 0 -2.256488 1.500353 1.050968 29 1 0 -4.644640 1.818700 0.738564 30 1 0 -7.994559 1.077340 -0.383039 31 1 0 -6.886663 1.271637 0.997322 32 1 0 -6.567483 2.131536 -0.536368 33 8 0 -0.866027 -1.669845 1.914140 34 1 0 0.066557 -1.827088 2.113271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961348 0.0992218 0.0958226 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1370.0514610585 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.11D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.80D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007484 0.000200 0.000248 Ang= 0.86 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= 22178883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1567 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 1514 1484. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -935.952270180 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 -0.000986958 0.000045137 -0.000019903 2 8 -0.000058788 -0.000056236 -0.000582637 3 6 -0.000256526 0.000155225 0.001120747 4 6 0.001058877 -0.000054230 0.000081247 5 6 -0.000131821 0.000005065 -0.000107487 6 6 -0.000939338 -0.000699360 -0.000865351 7 6 -0.001323838 0.006145935 0.001433152 8 6 0.002901929 -0.000269282 -0.000093810 9 6 -0.001455771 0.000448519 -0.000957413 10 6 0.000749633 -0.000060156 -0.000100777 11 6 -0.001416177 -0.001112367 -0.000654534 12 6 0.000915082 -0.000814766 0.000761987 13 6 -0.000792415 0.001217707 -0.000634501 14 6 0.000021178 -0.000318875 0.001180721 15 1 0.000142053 0.000194115 -0.000404025 16 1 0.000001572 -0.000056409 -0.000327244 17 7 -0.002086242 0.003481381 -0.003808889 18 8 0.001788426 0.000283049 0.002305456 19 8 0.001610285 -0.003247862 0.002019524 20 1 -0.000208377 0.000139676 0.000162008 21 1 -0.000055367 0.000106553 -0.000055635 22 1 -0.000509041 -0.000509437 -0.000096278 23 1 -0.000049527 0.000123128 -0.000138045 24 6 0.000922517 -0.000160312 0.000310472 25 6 -0.000169851 -0.000032507 -0.000632626 26 1 0.000010951 -0.000009576 -0.000003117 27 1 -0.000058521 -0.000118993 0.000049902 28 1 0.000234218 -0.000165294 0.000113333 29 1 0.000186806 -0.000011479 0.000397027 30 1 0.000009611 -0.000010167 -0.000353928 31 1 -0.000066488 -0.000044633 -0.000050578 32 1 -0.000059207 0.000064500 -0.000087587 33 8 -0.000106093 -0.003769312 0.000421501 34 1 0.000177206 -0.000888741 -0.000382712 ------------------------------------------------------------------- Cartesian Forces: Max 0.006145935 RMS 0.001190763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004892823 RMS 0.000808160 Search for a saddle point. Step number 12 out of a maximum of 177 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 --- -0.04128 0.00058 0.01078 0.01331 0.01676 Eigenvalues --- 0.01693 0.01800 0.01873 0.01968 0.02004 Eigenvalues --- 0.02007 0.02012 0.02034 0.02086 0.02113 Eigenvalues --- 0.02146 0.02150 0.02152 0.02165 0.02169 Eigenvalues --- 0.02176 0.02183 0.02189 0.02218 0.02282 Eigenvalues --- 0.02295 0.03109 0.05727 0.07192 0.10046 Eigenvalues --- 0.10603 0.10663 0.11657 0.15970 0.15987 Eigenvalues --- 0.15990 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16069 0.18375 0.19722 0.22000 0.22003 Eigenvalues --- 0.22012 0.22938 0.22968 0.23998 0.24046 Eigenvalues --- 0.24998 0.24999 0.25000 0.25003 0.25016 Eigenvalues --- 0.25149 0.30967 0.34437 0.34443 0.34975 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35826 Eigenvalues --- 0.35900 0.38458 0.39444 0.41404 0.41941 Eigenvalues --- 0.42305 0.42659 0.43045 0.43836 0.44857 Eigenvalues --- 0.44881 0.45571 0.45855 0.46556 0.47890 Eigenvalues --- 0.48593 0.51431 0.52287 0.54012 0.79566 Eigenvalues --- 0.80519 Eigenvectors required to have negative eigenvalues: R16 A25 D68 D66 D32 1 0.82593 -0.16818 0.16596 0.16566 -0.13744 D26 D22 D35 D33 D67 1 -0.13588 0.13498 0.13080 -0.12947 0.12865 RFO step: Lambda0=4.198152783D-04 Lambda=-6.64909357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02478695 RMS(Int)= 0.00141679 Iteration 2 RMS(Cart)= 0.00140541 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00002016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 0.00050 0.00000 0.00053 0.00053 2.69905 R2 2.05445 0.00009 0.00000 0.00019 0.00019 2.05464 R3 2.06489 -0.00005 0.00000 -0.00008 -0.00008 2.06482 R4 2.06497 -0.00005 0.00000 -0.00005 -0.00005 2.06492 R5 2.57470 0.00154 0.00000 0.00139 0.00139 2.57608 R6 2.63718 0.00102 0.00000 0.00150 0.00150 2.63868 R7 2.64355 -0.00016 0.00000 -0.00038 -0.00038 2.64317 R8 2.63034 -0.00023 0.00000 -0.00104 -0.00104 2.62930 R9 2.04309 -0.00038 0.00000 -0.00045 -0.00045 2.04264 R10 2.64135 -0.00035 0.00000 0.00006 0.00006 2.64141 R11 2.04604 0.00016 0.00000 0.00040 0.00040 2.04644 R12 2.77775 0.00056 0.00000 -0.00248 -0.00248 2.77527 R13 2.65367 -0.00051 0.00000 -0.00065 -0.00065 2.65303 R14 2.63118 0.00179 0.00000 -0.00720 -0.00720 2.62397 R15 2.04383 -0.00013 0.00000 -0.00142 -0.00142 2.04240 R16 3.91149 -0.00460 0.00000 0.06432 0.06432 3.97581 R17 2.67280 -0.00097 0.00000 0.00433 0.00433 2.67713 R18 2.04895 0.00013 0.00000 0.00049 0.00049 2.04944 R19 2.70033 0.00032 0.00000 -0.00230 -0.00230 2.69803 R20 2.70068 0.00037 0.00000 -0.00227 -0.00227 2.69842 R21 2.58905 -0.00008 0.00000 0.00119 0.00119 2.59023 R22 2.04859 0.00003 0.00000 -0.00011 -0.00011 2.04848 R23 2.65952 0.00089 0.00000 -0.00119 -0.00119 2.65833 R24 2.04301 -0.00030 0.00000 -0.00039 -0.00039 2.04262 R25 2.65853 0.00103 0.00000 -0.00047 -0.00047 2.65806 R26 2.66459 0.00118 0.00000 0.00443 0.00443 2.66902 R27 2.59085 -0.00013 0.00000 0.00062 0.00062 2.59147 R28 2.04323 -0.00033 0.00000 -0.00052 -0.00052 2.04271 R29 2.04544 -0.00019 0.00000 -0.00068 -0.00068 2.04476 R30 2.36414 0.00017 0.00000 -0.00211 -0.00211 2.36203 R31 2.36352 0.00076 0.00000 -0.00170 -0.00170 2.36182 R32 2.61329 0.00058 0.00000 0.00097 0.00097 2.61426 R33 2.04899 0.00005 0.00000 0.00012 0.00012 2.04910 R34 2.04716 -0.00001 0.00000 -0.00005 -0.00005 2.04711 R35 1.82639 -0.00010 0.00000 -0.00034 -0.00034 1.82605 A1 1.84437 0.00048 0.00000 0.00190 0.00190 1.84627 A2 1.93997 0.00001 0.00000 -0.00029 -0.00029 1.93968 A3 1.93938 0.00006 0.00000 0.00008 0.00008 1.93947 A4 1.91184 -0.00021 0.00000 -0.00054 -0.00054 1.91130 A5 1.91214 -0.00023 0.00000 -0.00063 -0.00063 1.91151 A6 1.91483 -0.00010 0.00000 -0.00047 -0.00047 1.91435 A7 2.05997 0.00252 0.00000 0.00455 0.00455 2.06452 A8 2.17212 0.00104 0.00000 0.00130 0.00130 2.17342 A9 2.02680 -0.00044 0.00000 -0.00050 -0.00050 2.02630 A10 2.08426 -0.00060 0.00000 -0.00080 -0.00080 2.08346 A11 2.08951 0.00020 0.00000 0.00041 0.00041 2.08992 A12 2.11193 0.00012 0.00000 0.00038 0.00038 2.11231 A13 2.08174 -0.00032 0.00000 -0.00079 -0.00079 2.08095 A14 2.12671 0.00001 0.00000 -0.00019 -0.00019 2.12652 A15 2.06001 0.00021 0.00000 0.00105 0.00105 2.06105 A16 2.09639 -0.00022 0.00000 -0.00084 -0.00084 2.09555 A17 2.15372 -0.00041 0.00000 0.00002 0.00001 2.15373 A18 2.04637 0.00024 0.00000 0.00070 0.00070 2.04707 A19 2.08309 0.00017 0.00000 -0.00074 -0.00075 2.08234 A20 2.14449 -0.00104 0.00000 0.00223 0.00214 2.14663 A21 1.97604 0.00036 0.00000 0.00518 0.00506 1.98109 A22 1.65952 0.00212 0.00000 0.00182 0.00185 1.66137 A23 2.04791 0.00052 0.00000 0.00582 0.00565 2.05355 A24 1.93674 -0.00131 0.00000 -0.00531 -0.00529 1.93145 A25 1.54010 -0.00027 0.00000 -0.02377 -0.02375 1.51635 A26 2.18787 0.00006 0.00000 -0.00011 -0.00011 2.18776 A27 2.07262 -0.00032 0.00000 -0.00004 -0.00004 2.07258 A28 2.02187 0.00026 0.00000 0.00026 0.00026 2.02213 A29 2.08964 0.00009 0.00000 -0.00066 -0.00066 2.08899 A30 2.16476 0.00015 0.00000 -0.00071 -0.00071 2.16404 A31 2.02879 -0.00024 0.00000 0.00137 0.00137 2.03015 A32 2.13410 0.00012 0.00000 -0.00049 -0.00049 2.13361 A33 2.06836 -0.00016 0.00000 0.00052 0.00052 2.06888 A34 2.08072 0.00004 0.00000 -0.00003 -0.00003 2.08069 A35 2.08934 0.00054 0.00000 -0.00028 -0.00029 2.08905 A36 2.10952 -0.00022 0.00000 -0.00001 -0.00001 2.10951 A37 2.08428 -0.00032 0.00000 0.00031 0.00031 2.08459 A38 2.09119 -0.00106 0.00000 0.00019 0.00019 2.09138 A39 2.09659 0.00039 0.00000 -0.00051 -0.00051 2.09608 A40 2.09540 0.00068 0.00000 0.00032 0.00032 2.09571 A41 2.09682 0.00053 0.00000 -0.00014 -0.00015 2.09667 A42 2.08094 -0.00026 0.00000 0.00042 0.00042 2.08135 A43 2.10541 -0.00026 0.00000 -0.00024 -0.00025 2.10516 A44 2.12598 0.00011 0.00000 -0.00055 -0.00056 2.12542 A45 2.09164 -0.00036 0.00000 -0.00108 -0.00109 2.09055 A46 2.06557 0.00024 0.00000 0.00164 0.00163 2.06720 A47 2.07582 0.00198 0.00000 0.00034 0.00033 2.07615 A48 2.07493 0.00295 0.00000 0.00238 0.00237 2.07730 A49 2.13228 -0.00489 0.00000 -0.00260 -0.00261 2.12967 A50 2.12494 -0.00012 0.00000 -0.00070 -0.00069 2.12425 A51 2.07908 0.00011 0.00000 0.00049 0.00049 2.07957 A52 2.07916 0.00001 0.00000 0.00020 0.00020 2.07936 A53 2.09450 0.00027 0.00000 0.00061 0.00061 2.09511 A54 2.07700 -0.00013 0.00000 -0.00018 -0.00018 2.07683 A55 2.11168 -0.00014 0.00000 -0.00043 -0.00043 2.11125 A56 1.75543 -0.00160 0.00000 -0.01435 -0.01435 1.74108 D1 3.13874 -0.00000 0.00000 -0.00014 -0.00014 3.13859 D2 -1.07179 0.00003 0.00000 0.00019 0.00019 -1.07161 D3 1.06603 -0.00005 0.00000 -0.00056 -0.00056 1.06547 D4 0.00486 -0.00005 0.00000 -0.00145 -0.00145 0.00341 D5 -3.14049 0.00002 0.00000 0.00191 0.00191 -3.13858 D6 -3.13868 0.00004 0.00000 0.00139 0.00139 -3.13729 D7 0.00526 0.00001 0.00000 0.00150 0.00150 0.00676 D8 0.00679 -0.00003 0.00000 -0.00207 -0.00207 0.00472 D9 -3.13246 -0.00007 0.00000 -0.00197 -0.00197 -3.13442 D10 -3.13954 -0.00003 0.00000 -0.00268 -0.00268 3.14096 D11 -0.00024 -0.00001 0.00000 -0.00098 -0.00098 -0.00122 D12 -0.00150 0.00003 0.00000 0.00050 0.00050 -0.00101 D13 3.13780 0.00006 0.00000 0.00220 0.00220 3.14000 D14 -0.00242 -0.00003 0.00000 0.00075 0.00075 -0.00166 D15 -3.13065 -0.00009 0.00000 -0.00050 -0.00050 -3.13115 D16 3.13687 0.00001 0.00000 0.00065 0.00065 3.13752 D17 0.00863 -0.00005 0.00000 -0.00060 -0.00060 0.00803 D18 3.13135 -0.00004 0.00000 -0.00484 -0.00484 3.12652 D19 -0.00702 0.00007 0.00000 0.00207 0.00207 -0.00496 D20 -0.02387 0.00002 0.00000 -0.00354 -0.00354 -0.02741 D21 3.12094 0.00013 0.00000 0.00336 0.00336 3.12430 D22 -0.47892 0.00015 0.00000 0.02527 0.02528 -0.45364 D23 -3.10928 0.00030 0.00000 -0.00375 -0.00376 -3.11304 D24 1.59848 -0.00034 0.00000 0.02095 0.02096 1.61944 D25 2.65939 0.00003 0.00000 0.01824 0.01824 2.67764 D26 0.02903 0.00018 0.00000 -0.01078 -0.01080 0.01824 D27 -1.54639 -0.00046 0.00000 0.01391 0.01392 -1.53247 D28 0.01246 -0.00007 0.00000 -0.00369 -0.00369 0.00877 D29 -3.12980 -0.00011 0.00000 -0.00412 -0.00412 -3.13393 D30 -3.12605 0.00004 0.00000 0.00292 0.00292 -3.12313 D31 0.01487 0.00000 0.00000 0.00249 0.00249 0.01736 D32 -2.88999 0.00043 0.00000 -0.01468 -0.01470 -2.90469 D33 0.29712 0.00026 0.00000 -0.01777 -0.01779 0.27934 D34 -0.27911 0.00021 0.00000 0.01522 0.01525 -0.26387 D35 2.90800 0.00003 0.00000 0.01213 0.01216 2.92016 D36 1.45348 -0.00065 0.00000 -0.01416 -0.01416 1.43932 D37 -1.64259 -0.00083 0.00000 -0.01725 -0.01725 -1.65984 D38 -3.09630 0.00057 0.00000 0.13993 0.13994 -2.95636 D39 -0.85980 0.00000 0.00000 0.14130 0.14123 -0.71857 D40 1.21192 0.00022 0.00000 0.13671 0.13677 1.34869 D41 3.09325 0.00019 0.00000 0.00011 0.00011 3.09336 D42 -0.04776 0.00016 0.00000 -0.00276 -0.00276 -0.05052 D43 -0.09268 0.00035 0.00000 0.00312 0.00312 -0.08957 D44 3.04949 0.00031 0.00000 0.00024 0.00024 3.04973 D45 -3.12437 -0.00004 0.00000 -0.00514 -0.00514 -3.12952 D46 0.01498 -0.00000 0.00000 -0.00417 -0.00417 0.01081 D47 0.01668 -0.00000 0.00000 -0.00249 -0.00248 0.01420 D48 -3.12715 0.00003 0.00000 -0.00151 -0.00151 -3.12866 D49 3.13725 0.00003 0.00000 -0.00005 -0.00005 3.13720 D50 -0.00358 -0.00012 0.00000 -0.00624 -0.00623 -0.00982 D51 -0.00378 -0.00001 0.00000 -0.00284 -0.00284 -0.00662 D52 3.13857 -0.00015 0.00000 -0.00902 -0.00902 3.12955 D53 -0.01588 -0.00005 0.00000 0.00391 0.00391 -0.01197 D54 3.13619 0.00002 0.00000 0.00237 0.00237 3.13856 D55 3.12797 -0.00009 0.00000 0.00293 0.00293 3.13090 D56 -0.00315 -0.00002 0.00000 0.00139 0.00139 -0.00175 D57 0.00187 0.00011 0.00000 -0.00010 -0.00010 0.00177 D58 -3.13433 0.00004 0.00000 0.00014 0.00014 -3.13419 D59 3.13313 0.00004 0.00000 0.00141 0.00141 3.13455 D60 -0.00307 -0.00002 0.00000 0.00166 0.00166 -0.00141 D61 0.01068 -0.00012 0.00000 -0.00510 -0.00510 0.00557 D62 -3.13858 0.00000 0.00000 0.00225 0.00225 -3.13633 D63 -3.13631 -0.00005 0.00000 -0.00534 -0.00534 3.14153 D64 -0.00237 0.00007 0.00000 0.00200 0.00201 -0.00037 D65 -0.19391 0.00035 0.00000 0.05635 0.05635 -0.13756 D66 2.92939 0.00252 0.00000 0.06315 0.06315 2.99254 D67 2.95308 0.00029 0.00000 0.05660 0.05660 3.00968 D68 -0.20680 0.00246 0.00000 0.06339 0.06339 -0.14340 D69 -0.00948 0.00007 0.00000 0.00659 0.00659 -0.00290 D70 3.13136 0.00021 0.00000 0.01268 0.01269 -3.13914 D71 3.13988 -0.00006 0.00000 -0.00087 -0.00087 3.13901 D72 -0.00247 0.00009 0.00000 0.00523 0.00523 0.00277 D73 -0.00839 0.00002 0.00000 0.00247 0.00247 -0.00592 D74 3.13554 -0.00000 0.00000 0.00073 0.00073 3.13627 D75 3.13388 0.00006 0.00000 0.00290 0.00290 3.13678 D76 -0.00538 0.00004 0.00000 0.00116 0.00116 -0.00422 Item Value Threshold Converged? Maximum Force 0.004893 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.141200 0.001800 NO RMS Displacement 0.024595 0.001200 NO Predicted change in Energy=-1.442176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032814 0.043571 -0.051796 2 8 0 -0.038021 0.077784 1.376060 3 6 0 1.157878 0.021781 2.027990 4 6 0 2.400313 -0.063546 1.396477 5 6 0 3.561067 -0.120371 2.161536 6 6 0 3.525529 -0.092655 3.558585 7 6 0 4.727111 -0.169105 4.399518 8 6 0 5.903620 -0.778093 3.983556 9 6 0 6.989665 -1.123569 4.825055 10 6 0 8.120600 -1.801603 4.277624 11 6 0 9.193289 -2.172776 5.045980 12 6 0 9.203887 -1.871235 6.419966 13 6 0 8.114136 -1.193614 6.995942 14 6 0 7.040771 -0.833249 6.222236 15 1 0 6.218365 -0.310931 6.693028 16 1 0 8.134187 -0.962251 8.051655 17 7 0 10.308805 -2.241774 7.217895 18 8 0 11.198569 -2.965390 6.720872 19 8 0 10.373271 -1.826189 8.394837 20 1 0 10.036929 -2.687887 4.608609 21 1 0 8.125015 -2.029015 3.217746 22 1 0 6.040172 -0.982136 2.927198 23 1 0 4.513065 -0.162220 5.458882 24 6 0 2.264597 0.001623 4.168634 25 6 0 1.099209 0.054668 3.425078 26 1 0 0.132174 0.122426 3.908556 27 1 0 2.202360 0.032657 5.250740 28 1 0 4.510672 -0.176183 1.643968 29 1 0 2.477126 -0.084095 0.318489 30 1 0 -1.076325 0.095657 -0.352676 31 1 0 0.509005 0.898022 -0.464393 32 1 0 0.407973 -0.885297 -0.421832 33 8 0 4.983634 1.913334 4.554630 34 1 0 5.862725 1.940668 4.954876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428275 0.000000 3 C 2.396608 1.363204 0.000000 4 C 2.833562 2.442512 1.396328 0.000000 5 C 4.223943 3.689129 2.411091 1.391364 0.000000 6 C 5.071017 4.182267 2.821628 2.437554 1.397776 7 C 6.520453 5.648782 4.289523 3.800446 2.524004 8 C 7.224987 6.544819 5.194815 4.413243 3.039722 9 C 8.629084 7.920050 6.568495 5.825886 4.456010 10 C 9.414176 8.860828 7.540894 6.636531 5.300350 11 C 10.771280 10.185795 8.859580 7.994513 6.652391 12 C 11.439704 10.707593 9.360087 8.648226 7.282938 13 C 10.843155 9.982845 8.634075 8.079532 6.727092 14 C 9.495677 8.626975 7.275383 6.739009 5.394981 15 H 9.203019 8.219709 6.890704 6.533925 5.256612 16 H 11.548918 10.603313 9.269399 8.830424 7.504379 17 N 12.846022 12.106370 10.760960 10.058719 8.694774 18 O 13.456108 12.809719 11.478755 10.685467 9.338796 19 O 13.532487 12.699738 11.352321 10.754163 9.389887 20 H 11.427158 10.936312 9.635322 8.690389 7.383569 21 H 9.029711 8.629344 7.359503 6.320784 5.058471 22 H 6.841610 6.361909 5.064900 4.054071 2.734015 23 H 7.146672 6.118776 4.802307 4.580020 3.432279 24 C 4.805401 3.620265 2.409894 2.776242 2.392522 25 C 3.656535 2.343566 1.398706 2.412896 2.772711 26 H 3.964571 2.538601 2.144464 3.389628 3.855949 27 H 5.754390 4.475991 3.387798 3.860542 3.378267 28 H 4.854603 4.563648 3.380516 2.127805 1.082931 29 H 2.540317 2.733245 2.161948 1.080917 2.138473 30 H 1.087271 2.016661 3.265684 3.895111 5.279520 31 H 1.092653 2.087893 2.720443 2.822144 4.153037 32 H 1.092710 2.087786 2.717862 2.819741 4.147397 33 O 7.062572 6.220095 4.959667 4.533821 3.447688 34 H 7.963863 7.148221 5.863819 5.354192 4.165124 6 7 8 9 10 6 C 0.000000 7 C 1.468609 0.000000 8 C 2.511124 1.388547 0.000000 9 C 3.829748 2.492234 1.416675 0.000000 10 C 4.955018 3.767715 2.459482 1.427734 0.000000 11 C 6.217938 4.937545 3.727708 2.450633 1.370693 12 C 6.602621 5.198171 4.245330 2.829404 2.401664 13 C 5.838051 4.388960 3.759456 2.445832 2.785488 14 C 4.472185 3.019339 2.511542 1.427941 2.425955 15 H 4.138085 2.739369 2.767407 2.178212 3.416837 16 H 6.494891 5.057208 4.643143 3.427376 3.866265 17 N 8.001381 6.587451 5.657647 4.241787 3.691501 18 O 8.782267 7.422106 6.349304 4.970041 4.098506 19 O 8.560727 7.112498 6.366764 4.968482 4.693247 20 H 7.087743 5.880658 4.595895 3.432165 2.137139 21 H 5.002093 4.049889 2.661930 2.166170 1.084010 22 H 2.741032 2.133747 1.084515 2.126829 2.612156 23 H 2.142707 1.080794 2.118851 2.731204 4.134883 24 C 1.403922 2.479200 3.726218 4.901348 6.128318 25 C 2.434452 3.763148 4.907928 6.168116 7.312491 26 H 3.418128 4.630279 5.841759 7.029770 8.225148 27 H 2.151713 2.672014 3.995297 4.943315 6.271925 28 H 2.154818 2.764046 2.788596 4.142736 4.754968 29 H 3.405502 4.660950 5.065097 6.461629 7.104463 30 H 6.042391 7.505552 8.263533 9.662070 10.470086 31 H 5.124960 6.526011 7.189957 8.606047 9.365420 32 H 5.117729 6.512549 7.044222 8.420526 9.077947 33 O 2.672484 2.103906 2.901082 3.649667 4.870118 34 H 3.398017 2.459509 2.887350 3.267475 4.422811 11 12 13 14 15 11 C 0.000000 12 C 1.406726 0.000000 13 C 2.434272 1.406584 0.000000 14 C 2.794861 2.407403 1.371348 0.000000 15 H 3.876778 3.379712 2.113015 1.082040 0.000000 16 H 3.408981 2.152422 1.080954 2.135176 2.437306 17 N 2.442612 1.412385 2.442228 3.695312 4.553607 18 O 2.730321 2.294880 3.567714 4.699144 5.643524 19 O 3.567538 2.295561 2.731438 4.100206 4.738713 20 H 1.080907 2.154505 3.410182 3.875621 4.957433 21 H 2.122337 3.382761 3.869467 3.410631 4.320268 22 H 3.981081 4.795730 4.571732 3.446831 3.829327 23 H 5.110511 5.084116 4.048955 2.724387 2.110280 24 C 7.314678 7.531922 6.606010 5.265560 4.701334 25 C 8.550027 8.852360 7.969848 6.626813 6.084318 26 H 9.416236 9.621739 8.658847 7.348139 6.706923 27 H 7.333413 7.349373 6.284788 5.010371 4.280952 28 H 6.122660 6.907216 6.531749 5.271970 5.331733 29 H 8.474586 9.255875 8.808819 7.499488 7.394801 30 H 11.821854 12.466760 11.837608 10.487115 10.149865 31 H 10.733630 11.430844 10.856775 9.506434 9.235099 32 H 10.427672 11.187063 10.700624 9.388309 9.203900 33 O 5.887182 5.967661 5.041148 3.815290 3.323351 34 H 5.293522 5.276406 4.365607 3.269343 2.866592 16 17 18 19 20 16 H 0.000000 17 N 2.657310 0.000000 18 O 3.895380 1.249932 0.000000 19 O 2.424388 1.249824 2.186562 0.000000 20 H 4.295673 2.661072 2.426535 3.897585 0.000000 21 H 4.950227 4.562389 4.753464 5.647837 2.454389 22 H 5.535825 6.182071 6.703307 7.027322 4.659484 23 H 4.524937 6.403849 7.358421 6.762444 6.133109 24 C 7.103450 8.890451 9.753612 9.324821 8.236272 25 C 8.481171 10.221339 11.044460 10.688516 9.423651 26 H 9.076014 10.959243 11.828307 11.349181 10.319501 27 H 6.634874 8.646224 9.595903 8.950109 8.318303 28 H 7.403122 8.303835 8.847745 9.092130 6.755536 29 H 9.621609 10.657982 11.196247 11.428534 9.073890 30 H 12.513412 13.870772 14.494072 14.536359 12.484666 31 H 11.581326 12.841805 13.446962 13.535547 11.374332 32 H 11.467358 12.579027 13.106562 13.338894 11.012332 33 O 5.515810 7.260534 8.192678 7.601277 6.834466 34 H 4.814200 6.510123 7.460521 6.809373 6.242386 21 22 23 24 25 21 H 0.000000 22 H 2.350946 0.000000 23 H 4.642607 3.068182 0.000000 24 C 6.274725 4.094376 2.597535 0.000000 25 C 7.331213 5.073063 3.979675 1.383409 0.000000 26 H 8.306108 6.089956 4.655829 2.151619 1.083282 27 H 6.592526 4.599724 2.328230 1.084339 2.133183 28 H 4.355828 2.153046 3.814940 3.383844 3.855350 29 H 6.639809 4.506344 5.529447 3.856959 3.401295 30 H 10.095880 7.909724 8.067340 5.622530 4.359593 31 H 8.951498 6.755124 7.227849 5.034936 4.023378 32 H 8.608563 6.553399 7.208148 5.030512 4.019957 33 O 5.215137 3.485478 2.312365 3.346162 4.451886 34 H 4.888145 3.561706 2.549067 4.162283 5.346809 26 27 28 29 30 26 H 0.000000 27 H 2.468843 0.000000 28 H 4.938499 4.287274 0.000000 29 H 4.293022 4.941278 2.429132 0.000000 30 H 4.429366 6.492458 5.939277 3.620744 0.000000 31 H 4.457155 6.023210 4.648919 2.334729 1.780320 32 H 4.454641 6.020011 4.647850 2.339101 1.780504 33 O 5.211664 3.428849 3.614101 5.311986 8.006792 34 H 6.102460 4.138396 4.155865 6.087531 8.928863 31 32 33 34 31 H 0.000000 32 H 1.786686 0.000000 33 O 6.800277 7.316706 0.000000 34 H 7.688817 8.163907 0.966305 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.963895 1.212660 -0.093467 2 8 0 -6.269580 0.060120 -0.572576 3 6 0 -4.926685 -0.022662 -0.353246 4 6 0 -4.172874 0.944037 0.315330 5 6 0 -2.803529 0.759914 0.479303 6 6 0 -2.148669 -0.375205 -0.006949 7 6 0 -0.703258 -0.595787 0.130687 8 6 0 0.211264 0.441420 0.256834 9 6 0 1.615878 0.316760 0.120866 10 6 0 2.441435 1.477658 0.216779 11 6 0 3.804008 1.419480 0.079632 12 6 0 4.428991 0.180287 -0.149877 13 6 0 3.652376 -0.989064 -0.239124 14 6 0 2.288852 -0.921420 -0.109418 15 1 0 1.718326 -1.838083 -0.180399 16 1 0 4.142701 -1.936994 -0.410794 17 7 0 5.833240 0.109268 -0.283568 18 8 0 6.489817 1.171150 -0.343937 19 8 0 6.382349 -1.012691 -0.325370 20 1 0 4.407460 2.313196 0.153643 21 1 0 1.968862 2.435219 0.403404 22 1 0 -0.152995 1.429322 0.516715 23 1 0 -0.361561 -1.513008 -0.327640 24 6 0 -2.930572 -1.335666 -0.668114 25 6 0 -4.292404 -1.168283 -0.844793 26 1 0 -4.883388 -1.914987 -1.361194 27 1 0 -2.454627 -2.231513 -1.051161 28 1 0 -2.246606 1.521733 1.010537 29 1 0 -4.636684 1.836283 0.711762 30 1 0 -8.003867 1.070534 -0.377042 31 1 0 -6.889891 1.293562 0.993672 32 1 0 -6.580276 2.124602 -0.557379 33 8 0 -0.846676 -1.681717 1.926963 34 1 0 0.087066 -1.714408 2.173543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963773 0.0991512 0.0956968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1369.3799741841 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.63D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001792 -0.000176 -0.000032 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= 22342323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1598 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2031 1736. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -935.952438387 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000266103 0.000049497 0.000095469 2 8 -0.000011623 0.000032665 -0.000229255 3 6 -0.000298922 -0.000122605 0.000500440 4 6 0.000542903 0.000065983 0.000024961 5 6 -0.000115134 0.000033583 -0.000256961 6 6 -0.000551428 -0.000763423 -0.000282728 7 6 -0.001268050 0.004368655 0.000964911 8 6 0.002877436 -0.000408150 -0.000072016 9 6 -0.001142232 0.000480832 -0.001095026 10 6 0.000665220 -0.000114149 -0.000030062 11 6 -0.001054872 -0.000626369 -0.000694107 12 6 0.000818759 -0.000689728 0.000864984 13 6 -0.000539849 0.001044086 -0.000499531 14 6 0.000091095 -0.000251818 0.000832667 15 1 -0.000028460 0.000075454 -0.000155812 16 1 0.000007368 -0.000058105 -0.000186146 17 7 -0.002120264 0.002444097 -0.002840859 18 8 0.001605725 0.000012664 0.001739353 19 8 0.001271864 -0.002178112 0.001355324 20 1 -0.000166739 0.000082698 0.000117915 21 1 -0.000059975 0.000044908 -0.000047193 22 1 -0.000283974 -0.000492647 0.000154199 23 1 -0.000112428 0.000101928 -0.000013870 24 6 0.000369911 0.000125139 0.000076074 25 6 -0.000090806 -0.000055894 -0.000344850 26 1 -0.000012598 -0.000018350 0.000000689 27 1 -0.000045305 -0.000040200 -0.000027893 28 1 -0.000020521 -0.000066254 0.000048997 29 1 0.000022567 -0.000003351 0.000124760 30 1 0.000025401 -0.000001858 -0.000068651 31 1 -0.000016943 -0.000007633 -0.000057334 32 1 -0.000011347 0.000021935 -0.000050746 33 8 0.000003804 -0.002343996 0.000232215 34 1 -0.000084483 -0.000741482 -0.000179915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368655 RMS 0.000889407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643359 RMS 0.000555512 Search for a saddle point. Step number 13 out of a maximum of 177 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 --- -0.03659 0.00120 0.01077 0.01331 0.01679 Eigenvalues --- 0.01693 0.01800 0.01873 0.01947 0.02002 Eigenvalues --- 0.02005 0.02011 0.02034 0.02084 0.02114 Eigenvalues --- 0.02146 0.02150 0.02154 0.02164 0.02169 Eigenvalues --- 0.02175 0.02182 0.02189 0.02217 0.02276 Eigenvalues --- 0.02295 0.02935 0.05653 0.07147 0.10045 Eigenvalues --- 0.10603 0.10651 0.11577 0.15951 0.15991 Eigenvalues --- 0.15991 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16071 0.18368 0.19661 0.22000 0.22003 Eigenvalues --- 0.22012 0.22939 0.22967 0.23998 0.24047 Eigenvalues --- 0.24997 0.24999 0.25001 0.25003 0.25022 Eigenvalues --- 0.25148 0.30806 0.34437 0.34443 0.34973 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35825 Eigenvalues --- 0.35898 0.38458 0.39444 0.41404 0.41940 Eigenvalues --- 0.42306 0.42649 0.43044 0.43835 0.44853 Eigenvalues --- 0.44857 0.45570 0.45854 0.46555 0.47889 Eigenvalues --- 0.48594 0.51431 0.52283 0.54012 0.79564 Eigenvalues --- 0.80518 Eigenvectors required to have negative eigenvalues: R16 D40 D38 A25 D39 1 0.80133 -0.17615 -0.16435 -0.16245 -0.15197 D66 D68 D26 D32 D35 1 0.14830 0.14821 -0.13647 -0.13404 0.12918 RFO step: Lambda0=2.116394351D-04 Lambda=-3.67602639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02437382 RMS(Int)= 0.00085808 Iteration 2 RMS(Cart)= 0.00087882 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69905 0.00007 0.00000 -0.00053 -0.00053 2.69852 R2 2.05464 -0.00000 0.00000 -0.00010 -0.00010 2.05454 R3 2.06482 0.00000 0.00000 0.00012 0.00012 2.06493 R4 2.06492 -0.00001 0.00000 0.00007 0.00007 2.06499 R5 2.57608 0.00040 0.00000 -0.00061 -0.00061 2.57547 R6 2.63868 0.00043 0.00000 0.00068 0.00068 2.63935 R7 2.64317 -0.00022 0.00000 -0.00091 -0.00091 2.64226 R8 2.62930 -0.00013 0.00000 -0.00110 -0.00110 2.62820 R9 2.04264 -0.00012 0.00000 0.00016 0.00016 2.04279 R10 2.64141 0.00007 0.00000 0.00140 0.00139 2.64281 R11 2.04644 -0.00004 0.00000 -0.00026 -0.00026 2.04618 R12 2.77527 0.00061 0.00000 -0.00169 -0.00169 2.77358 R13 2.65303 -0.00015 0.00000 0.00009 0.00009 2.65312 R14 2.62397 0.00209 0.00000 -0.00414 -0.00414 2.61983 R15 2.04240 0.00001 0.00000 -0.00105 -0.00105 2.04135 R16 3.97581 -0.00306 0.00000 0.07074 0.07074 4.04655 R17 2.67713 -0.00094 0.00000 0.00331 0.00331 2.68044 R18 2.04944 -0.00009 0.00000 -0.00035 -0.00035 2.04908 R19 2.69803 0.00031 0.00000 -0.00202 -0.00202 2.69601 R20 2.69842 0.00037 0.00000 -0.00190 -0.00190 2.69652 R21 2.59023 -0.00011 0.00000 0.00105 0.00105 2.59129 R22 2.04848 0.00004 0.00000 -0.00004 -0.00004 2.04844 R23 2.65833 0.00081 0.00000 -0.00028 -0.00028 2.65805 R24 2.04262 -0.00022 0.00000 -0.00053 -0.00053 2.04208 R25 2.65806 0.00075 0.00000 -0.00013 -0.00013 2.65793 R26 2.66902 0.00066 0.00000 0.00405 0.00405 2.67307 R27 2.59147 -0.00012 0.00000 0.00048 0.00048 2.59195 R28 2.04271 -0.00019 0.00000 -0.00046 -0.00046 2.04225 R29 2.04476 -0.00001 0.00000 -0.00024 -0.00024 2.04452 R30 2.36203 0.00044 0.00000 -0.00141 -0.00141 2.36062 R31 2.36182 0.00062 0.00000 -0.00143 -0.00143 2.36039 R32 2.61426 0.00023 0.00000 0.00048 0.00048 2.61474 R33 2.04910 -0.00003 0.00000 -0.00016 -0.00016 2.04895 R34 2.04711 0.00001 0.00000 0.00003 0.00003 2.04714 R35 1.82605 -0.00017 0.00000 -0.00073 -0.00073 1.82532 A1 1.84627 0.00008 0.00000 -0.00066 -0.00066 1.84561 A2 1.93968 0.00006 0.00000 0.00039 0.00039 1.94007 A3 1.93947 0.00005 0.00000 0.00021 0.00021 1.93967 A4 1.91130 -0.00007 0.00000 0.00008 0.00008 1.91138 A5 1.91151 -0.00006 0.00000 0.00011 0.00011 1.91162 A6 1.91435 -0.00006 0.00000 -0.00014 -0.00014 1.91422 A7 2.06452 0.00073 0.00000 -0.00166 -0.00166 2.06286 A8 2.17342 0.00031 0.00000 -0.00122 -0.00122 2.17220 A9 2.02630 -0.00011 0.00000 0.00089 0.00089 2.02719 A10 2.08346 -0.00020 0.00000 0.00032 0.00032 2.08378 A11 2.08992 0.00010 0.00000 0.00010 0.00010 2.09002 A12 2.11231 -0.00002 0.00000 -0.00068 -0.00068 2.11163 A13 2.08095 -0.00008 0.00000 0.00058 0.00058 2.08153 A14 2.12652 0.00001 0.00000 -0.00004 -0.00004 2.12648 A15 2.06105 0.00003 0.00000 -0.00012 -0.00012 2.06093 A16 2.09555 -0.00004 0.00000 0.00014 0.00014 2.09569 A17 2.15373 0.00009 0.00000 0.00231 0.00231 2.15603 A18 2.04707 -0.00004 0.00000 -0.00040 -0.00040 2.04667 A19 2.08234 -0.00005 0.00000 -0.00189 -0.00189 2.08045 A20 2.14663 -0.00030 0.00000 0.00623 0.00613 2.15276 A21 1.98109 -0.00002 0.00000 0.00206 0.00193 1.98302 A22 1.66137 0.00129 0.00000 0.00444 0.00447 1.66584 A23 2.05355 0.00024 0.00000 0.00505 0.00482 2.05838 A24 1.93145 -0.00089 0.00000 -0.00693 -0.00692 1.92452 A25 1.51635 -0.00021 0.00000 -0.02773 -0.02773 1.48861 A26 2.18776 0.00008 0.00000 0.00048 0.00047 2.18823 A27 2.07258 -0.00008 0.00000 0.00129 0.00128 2.07386 A28 2.02213 0.00000 0.00000 -0.00146 -0.00147 2.02066 A29 2.08899 0.00016 0.00000 0.00005 0.00005 2.08904 A30 2.16404 0.00003 0.00000 -0.00125 -0.00125 2.16279 A31 2.03015 -0.00019 0.00000 0.00120 0.00120 2.03135 A32 2.13361 0.00009 0.00000 -0.00051 -0.00051 2.13310 A33 2.06888 -0.00012 0.00000 0.00043 0.00043 2.06931 A34 2.08069 0.00004 0.00000 0.00007 0.00007 2.08076 A35 2.08905 0.00041 0.00000 0.00013 0.00012 2.08917 A36 2.10951 -0.00017 0.00000 -0.00026 -0.00026 2.10925 A37 2.08459 -0.00023 0.00000 0.00017 0.00017 2.08476 A38 2.09138 -0.00080 0.00000 -0.00057 -0.00057 2.09081 A39 2.09608 0.00047 0.00000 0.00101 0.00101 2.09709 A40 2.09571 0.00033 0.00000 -0.00045 -0.00045 2.09526 A41 2.09667 0.00040 0.00000 0.00026 0.00026 2.09693 A42 2.08135 -0.00022 0.00000 -0.00001 -0.00001 2.08134 A43 2.10516 -0.00018 0.00000 -0.00025 -0.00025 2.10491 A44 2.12542 0.00010 0.00000 -0.00048 -0.00048 2.12494 A45 2.09055 -0.00021 0.00000 -0.00087 -0.00087 2.08968 A46 2.06720 0.00011 0.00000 0.00134 0.00134 2.06854 A47 2.07615 0.00181 0.00000 0.00390 0.00389 2.08004 A48 2.07730 0.00185 0.00000 0.00188 0.00187 2.07917 A49 2.12967 -0.00364 0.00000 -0.00571 -0.00572 2.12396 A50 2.12425 0.00005 0.00000 0.00025 0.00025 2.12450 A51 2.07957 0.00002 0.00000 0.00021 0.00021 2.07979 A52 2.07936 -0.00007 0.00000 -0.00046 -0.00046 2.07890 A53 2.09511 0.00009 0.00000 -0.00024 -0.00024 2.09488 A54 2.07683 -0.00005 0.00000 0.00023 0.00023 2.07705 A55 2.11125 -0.00004 0.00000 0.00001 0.00001 2.11125 A56 1.74108 -0.00135 0.00000 -0.01773 -0.01773 1.72335 D1 3.13859 -0.00000 0.00000 0.00006 0.00006 3.13866 D2 -1.07161 -0.00001 0.00000 -0.00002 -0.00002 -1.07163 D3 1.06547 0.00000 0.00000 0.00022 0.00022 1.06569 D4 0.00341 -0.00002 0.00000 -0.00052 -0.00052 0.00289 D5 -3.13858 -0.00007 0.00000 -0.00464 -0.00464 3.13996 D6 -3.13729 -0.00003 0.00000 -0.00333 -0.00333 -3.14061 D7 0.00676 -0.00005 0.00000 -0.00288 -0.00288 0.00388 D8 0.00472 0.00002 0.00000 0.00092 0.00092 0.00564 D9 -3.13442 -0.00000 0.00000 0.00137 0.00137 -3.13305 D10 3.14096 0.00007 0.00000 0.00428 0.00428 -3.13794 D11 -0.00122 0.00004 0.00000 0.00263 0.00263 0.00141 D12 -0.00101 0.00002 0.00000 0.00038 0.00037 -0.00063 D13 3.14000 -0.00001 0.00000 -0.00127 -0.00128 3.13872 D14 -0.00166 -0.00004 0.00000 -0.00082 -0.00082 -0.00248 D15 -3.13115 -0.00004 0.00000 0.00083 0.00083 -3.13032 D16 3.13752 -0.00002 0.00000 -0.00126 -0.00126 3.13626 D17 0.00803 -0.00002 0.00000 0.00039 0.00039 0.00842 D18 3.12652 0.00004 0.00000 0.00091 0.00091 3.12742 D19 -0.00496 0.00002 0.00000 -0.00056 -0.00056 -0.00552 D20 -0.02741 0.00004 0.00000 -0.00078 -0.00078 -0.02819 D21 3.12430 0.00003 0.00000 -0.00225 -0.00225 3.12205 D22 -0.45364 0.00005 0.00000 0.02458 0.02458 -0.42906 D23 -3.11304 0.00013 0.00000 -0.00613 -0.00613 -3.11917 D24 1.61944 -0.00020 0.00000 0.02210 0.02211 1.64155 D25 2.67764 0.00007 0.00000 0.02609 0.02608 2.70372 D26 0.01824 0.00015 0.00000 -0.00462 -0.00463 0.01361 D27 -1.53247 -0.00018 0.00000 0.02361 0.02362 -1.50886 D28 0.00877 0.00002 0.00000 0.00189 0.00189 0.01066 D29 -3.13393 -0.00002 0.00000 0.00083 0.00083 -3.13310 D30 -3.12313 0.00000 0.00000 0.00047 0.00047 -3.12266 D31 0.01736 -0.00003 0.00000 -0.00060 -0.00060 0.01676 D32 -2.90469 0.00033 0.00000 -0.01396 -0.01399 -2.91868 D33 0.27934 0.00015 0.00000 -0.02326 -0.02330 0.25603 D34 -0.26387 0.00018 0.00000 0.01720 0.01723 -0.24663 D35 2.92016 -0.00000 0.00000 0.00789 0.00793 2.92808 D36 1.43932 -0.00049 0.00000 -0.01825 -0.01824 1.42108 D37 -1.65984 -0.00067 0.00000 -0.02755 -0.02755 -1.68739 D38 -2.95636 0.00005 0.00000 0.08729 0.08730 -2.86906 D39 -0.71857 0.00006 0.00000 0.09402 0.09391 -0.62467 D40 1.34869 0.00011 0.00000 0.08740 0.08751 1.43620 D41 3.09336 0.00008 0.00000 -0.00404 -0.00403 3.08933 D42 -0.05052 0.00013 0.00000 -0.00096 -0.00096 -0.05148 D43 -0.08957 0.00025 0.00000 0.00508 0.00508 -0.08449 D44 3.04973 0.00030 0.00000 0.00816 0.00815 3.05789 D45 -3.12952 0.00005 0.00000 0.00055 0.00055 -3.12897 D46 0.01081 0.00003 0.00000 -0.00186 -0.00186 0.00895 D47 0.01420 0.00001 0.00000 -0.00229 -0.00229 0.01190 D48 -3.12866 -0.00001 0.00000 -0.00471 -0.00471 -3.13337 D49 3.13720 -0.00004 0.00000 -0.00511 -0.00511 3.13209 D50 -0.00982 -0.00007 0.00000 -0.00748 -0.00748 -0.01729 D51 -0.00662 0.00001 0.00000 -0.00213 -0.00213 -0.00875 D52 3.12955 -0.00003 0.00000 -0.00450 -0.00450 3.12506 D53 -0.01197 -0.00003 0.00000 0.00526 0.00526 -0.00671 D54 3.13856 -0.00003 0.00000 -0.00030 -0.00030 3.13827 D55 3.13090 -0.00001 0.00000 0.00769 0.00769 3.13859 D56 -0.00175 -0.00001 0.00000 0.00213 0.00213 0.00038 D57 0.00177 0.00003 0.00000 -0.00386 -0.00386 -0.00210 D58 -3.13419 -0.00001 0.00000 -0.00311 -0.00311 -3.13730 D59 3.13455 0.00003 0.00000 0.00162 0.00162 3.13617 D60 -0.00141 -0.00001 0.00000 0.00237 0.00237 0.00096 D61 0.00557 -0.00001 0.00000 -0.00044 -0.00044 0.00514 D62 -3.13633 -0.00001 0.00000 0.00128 0.00128 -3.13504 D63 3.14153 0.00003 0.00000 -0.00118 -0.00118 3.14035 D64 -0.00037 0.00003 0.00000 0.00054 0.00054 0.00017 D65 -0.13756 0.00028 0.00000 0.06682 0.06682 -0.07074 D66 2.99254 0.00164 0.00000 0.07301 0.07301 3.06555 D67 3.00968 0.00024 0.00000 0.06757 0.06757 3.07725 D68 -0.14340 0.00160 0.00000 0.07376 0.07376 -0.06964 D69 -0.00290 -0.00001 0.00000 0.00344 0.00344 0.00055 D70 -3.13914 0.00003 0.00000 0.00579 0.00579 -3.13335 D71 3.13901 -0.00001 0.00000 0.00170 0.00170 3.14071 D72 0.00277 0.00003 0.00000 0.00405 0.00405 0.00681 D73 -0.00592 -0.00004 0.00000 -0.00183 -0.00183 -0.00775 D74 3.13627 -0.00001 0.00000 -0.00015 -0.00014 3.13613 D75 3.13678 -0.00001 0.00000 -0.00076 -0.00076 3.13601 D76 -0.00422 0.00002 0.00000 0.00092 0.00092 -0.00329 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.155729 0.001800 NO RMS Displacement 0.024270 0.001200 NO Predicted change in Energy=-8.650173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035810 0.059585 -0.050739 2 8 0 -0.042501 0.095010 1.376800 3 6 0 1.152517 0.024388 2.028251 4 6 0 2.393083 -0.077645 1.394755 5 6 0 3.554072 -0.144592 2.157575 6 6 0 3.521489 -0.109877 3.555279 7 6 0 4.721111 -0.195208 4.396596 8 6 0 5.902006 -0.791313 3.981717 9 6 0 6.992131 -1.128093 4.824414 10 6 0 8.126900 -1.798346 4.278124 11 6 0 9.202300 -2.161028 5.047736 12 6 0 9.207545 -1.863308 6.422434 13 6 0 8.111838 -1.194103 6.996777 14 6 0 7.038423 -0.837898 6.220765 15 1 0 6.213243 -0.317198 6.688195 16 1 0 8.127758 -0.964305 8.052655 17 7 0 10.314157 -2.228381 7.224324 18 8 0 11.247175 -2.882981 6.713011 19 8 0 10.335715 -1.882759 8.424427 20 1 0 10.049276 -2.670860 4.611328 21 1 0 8.132299 -2.029152 3.219006 22 1 0 6.039198 -1.001083 2.926756 23 1 0 4.509324 -0.174880 5.455672 24 6 0 2.262683 0.002899 4.166683 25 6 0 1.096383 0.064689 3.424765 26 1 0 0.131076 0.146597 3.909541 27 1 0 2.202266 0.040598 5.248598 28 1 0 4.501867 -0.212490 1.638428 29 1 0 2.467028 -0.102935 0.316583 30 1 0 -1.078319 0.124643 -0.352368 31 1 0 0.517198 0.906742 -0.463700 32 1 0 0.393532 -0.875109 -0.419667 33 8 0 4.985890 1.921042 4.588220 34 1 0 5.895704 1.926359 4.912579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427994 0.000000 3 C 2.394903 1.362881 0.000000 4 C 2.829807 2.441762 1.396686 0.000000 5 C 4.219667 3.688137 2.410964 1.390781 0.000000 6 C 5.068181 4.182078 2.821678 2.437663 1.398514 7 C 6.517055 5.647601 4.288606 3.800603 2.525422 8 C 7.227890 6.550445 5.199908 4.417492 3.042785 9 C 8.635372 7.928939 6.576308 5.832430 4.460891 10 C 9.424478 8.873645 7.551576 6.644643 5.304939 11 C 10.782775 10.199599 8.870870 8.003136 6.657441 12 C 11.447231 10.717126 9.367802 8.654655 7.287302 13 C 10.845431 9.986951 8.637309 8.082900 6.729976 14 C 9.496421 8.629821 7.277678 6.741479 5.397304 15 H 9.198145 8.216762 6.887867 6.532344 5.256187 16 H 11.548038 10.603883 9.269570 8.831778 7.506164 17 N 12.856249 12.118253 10.770784 10.067421 8.701315 18 O 13.480087 12.837459 11.502256 10.702743 9.350647 19 O 13.534019 12.699921 11.352506 10.759188 9.396028 20 H 11.441117 10.952451 9.648263 8.699908 7.388546 21 H 9.042790 8.644833 7.372399 6.330471 5.063434 22 H 6.848081 6.371095 5.073317 4.061271 2.738807 23 H 7.143793 6.117936 4.801569 4.580281 3.433783 24 C 4.803429 3.620194 2.409527 2.776162 2.392897 25 C 3.655272 2.343531 1.398222 2.413013 2.773050 26 H 3.964750 2.539207 2.144185 3.389854 3.856304 27 H 5.752592 4.475797 3.387162 3.860375 3.378772 28 H 4.849518 4.562268 3.380269 2.127094 1.082792 29 H 2.534864 2.731479 2.161934 1.081000 2.138376 30 H 1.087216 2.015891 3.264051 3.891528 5.275542 31 H 1.092716 2.087968 2.718823 2.818123 4.147166 32 H 1.092746 2.087713 2.716147 2.815365 4.143048 33 O 7.085368 6.239578 4.984525 4.573360 3.496424 34 H 7.956270 7.149676 5.868106 5.353455 4.166789 6 7 8 9 10 6 C 0.000000 7 C 1.467716 0.000000 8 C 2.512582 1.386354 0.000000 9 C 3.833122 2.492154 1.418425 0.000000 10 C 4.958149 3.766096 2.460106 1.426665 0.000000 11 C 6.221436 4.936546 3.728868 2.449832 1.371250 12 C 6.605024 5.197564 4.246512 2.828829 2.402100 13 C 5.838729 4.388138 3.759811 2.444844 2.785034 14 C 4.472545 3.018373 2.511364 1.426937 2.425097 15 H 4.135661 2.737292 2.765262 2.176671 3.415307 16 H 6.494163 5.056038 4.642890 3.426078 3.865580 17 N 8.005642 6.588778 5.660984 4.243355 3.694472 18 O 8.794749 7.428284 6.356561 4.975121 4.103807 19 O 8.560689 7.113018 6.370769 4.970832 4.698705 20 H 7.091254 5.879142 4.596625 3.430988 2.137251 21 H 5.005623 4.047996 2.662363 2.165462 1.083988 22 H 2.743747 2.132420 1.084328 2.127279 2.611574 23 H 2.142787 1.080235 2.119457 2.733392 4.136317 24 C 1.403968 2.477090 3.729566 4.907080 6.135629 25 C 2.434881 3.761736 4.912937 6.175888 7.323065 26 H 3.418506 4.628442 5.847095 7.038175 8.237224 27 H 2.151818 2.669474 3.998142 4.948593 6.278919 28 H 2.155455 2.766922 2.790418 4.146113 4.756447 29 H 3.406036 4.662179 5.070123 6.469006 7.113534 30 H 6.040110 7.502556 8.267297 9.669569 10.482146 31 H 5.119713 6.519943 7.186187 8.604037 9.365359 32 H 5.115651 6.510499 7.051418 8.432431 9.095415 33 O 2.708518 2.141341 2.926428 3.657596 4.878109 34 H 3.409607 2.479305 2.872679 3.246475 4.387960 11 12 13 14 15 11 C 0.000000 12 C 1.406578 0.000000 13 C 2.433683 1.406514 0.000000 14 C 2.794465 2.407743 1.371603 0.000000 15 H 3.876245 3.380374 2.113964 1.081916 0.000000 16 H 3.408273 2.152153 1.080712 2.135053 2.438414 17 N 2.445056 1.414530 2.443711 3.697433 4.556045 18 O 2.734204 2.298751 3.572559 4.705132 5.650162 19 O 3.572689 2.298069 2.730946 4.101219 4.739225 20 H 1.080624 2.154242 3.409523 3.874955 4.956637 21 H 2.122863 3.383136 3.869015 3.409722 4.318429 22 H 3.981111 4.796001 4.571450 3.446095 3.827063 23 H 5.112262 5.085146 4.048694 2.724207 2.107774 24 C 7.322372 7.536727 6.607182 5.266297 4.697597 25 C 8.561177 8.859692 7.972480 6.628735 6.080960 26 H 9.429090 9.629987 8.661470 7.349996 6.702894 27 H 7.340844 7.353685 6.285193 5.010517 4.276494 28 H 6.124888 6.910523 6.535086 5.274757 5.332909 29 H 8.484306 9.263633 8.813598 7.503145 7.394422 30 H 11.835393 12.475932 11.840946 10.488759 10.145523 31 H 10.733971 11.428655 10.851304 9.500116 9.224563 32 H 10.447032 11.201684 10.708764 9.394216 9.203369 33 O 5.886643 5.958860 5.027606 3.806553 3.305452 34 H 5.259142 5.254477 4.358028 3.264701 2.878749 16 17 18 19 20 16 H 0.000000 17 N 2.657886 0.000000 18 O 3.899580 1.249186 0.000000 19 O 2.420092 1.249067 2.181777 0.000000 20 H 4.295031 2.663399 2.428379 3.904213 0.000000 21 H 4.949553 4.565388 4.758103 5.654457 2.454619 22 H 5.535185 6.184709 6.708226 7.032908 4.659042 23 H 4.523337 6.406332 7.369760 6.758491 6.134648 24 C 7.101787 8.896855 9.774108 9.319761 8.244861 25 C 8.480356 10.230454 11.069774 10.684308 9.436391 26 H 9.074493 10.969205 11.857717 11.341832 10.334470 27 H 6.632045 8.651852 9.617807 8.940816 8.326686 28 H 7.406390 8.309559 8.853366 9.103481 6.756883 29 H 9.624585 10.668263 11.213114 11.437707 9.084579 30 H 12.513276 13.882777 14.521817 14.537605 12.501060 31 H 11.573666 12.841928 13.453608 13.534526 11.376101 32 H 11.471985 12.596855 13.141849 13.344675 11.034901 33 O 5.495350 7.249633 8.172947 7.603027 6.835494 34 H 4.816438 6.490667 7.416842 6.823207 6.203011 21 22 23 24 25 21 H 0.000000 22 H 2.350193 0.000000 23 H 4.644023 3.068964 0.000000 24 C 6.283288 4.099691 2.596246 0.000000 25 C 7.343747 5.080876 3.978711 1.383660 0.000000 26 H 8.320474 6.098274 4.654344 2.151864 1.083298 27 H 6.600636 4.604139 2.326333 1.084256 2.133055 28 H 4.356434 2.155239 3.817437 3.384142 3.855535 29 H 6.650539 4.514429 5.530495 3.856971 3.401111 30 H 10.110837 7.917004 8.065035 5.621293 4.358859 31 H 8.953857 6.754811 7.221214 5.030317 4.020530 32 H 8.629036 6.564142 7.207612 5.029833 4.019561 33 O 5.232462 3.522603 2.317860 3.357503 4.464072 34 H 4.849393 3.540339 2.575307 4.177907 5.358441 26 27 28 29 30 26 H 0.000000 27 H 2.468630 0.000000 28 H 4.938696 4.287837 0.000000 29 H 4.292818 4.941201 2.428960 0.000000 30 H 4.430236 6.491542 5.934257 3.615075 0.000000 31 H 4.455575 6.018305 4.642112 2.330263 1.780379 32 H 4.455874 6.019905 4.642546 2.331888 1.780555 33 O 5.213299 3.423555 3.672535 5.356121 8.025652 34 H 6.115928 4.160588 4.151810 6.082519 8.922043 31 32 33 34 31 H 0.000000 32 H 1.786680 0.000000 33 O 6.820550 7.347594 0.000000 34 H 7.672830 8.158123 0.965919 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.970635 1.202048 -0.093581 2 8 0 -6.277955 0.042271 -0.556483 3 6 0 -4.932804 -0.029738 -0.349532 4 6 0 -4.177893 0.955626 0.290701 5 6 0 -2.807166 0.781097 0.448562 6 6 0 -2.150935 -0.363463 -0.015319 7 6 0 -0.704964 -0.578259 0.115911 8 6 0 0.210861 0.455204 0.239177 9 6 0 1.617636 0.325261 0.112566 10 6 0 2.445061 1.484227 0.199377 11 6 0 3.808691 1.420311 0.069932 12 6 0 4.430540 0.177681 -0.148324 13 6 0 3.650160 -0.989657 -0.229626 14 6 0 2.286395 -0.916753 -0.102641 15 1 0 1.712447 -1.831976 -0.161722 16 1 0 4.137589 -1.940536 -0.391434 17 7 0 5.836962 0.099964 -0.278066 18 8 0 6.508174 1.153488 -0.272808 19 8 0 6.376257 -1.021184 -0.389218 20 1 0 4.414098 2.312949 0.136486 21 1 0 1.974231 2.445566 0.370193 22 1 0 -0.151102 1.448460 0.480407 23 1 0 -0.364346 -1.507310 -0.317393 24 6 0 -2.934403 -1.342786 -0.646375 25 6 0 -4.298201 -1.184247 -0.817948 26 1 0 -4.890170 -1.945700 -1.311199 27 1 0 -2.458396 -2.246261 -1.010740 28 1 0 -2.249891 1.557038 0.958266 29 1 0 -4.643226 1.854680 0.669816 30 1 0 -8.012998 1.050198 -0.362762 31 1 0 -6.885093 1.305939 0.990816 32 1 0 -6.595533 2.105549 -0.580490 33 8 0 -0.828794 -1.681931 1.946735 34 1 0 0.098141 -1.628803 2.213132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2979063 0.0989983 0.0955221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.5066378270 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.11D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.32D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003365 -0.000143 0.000028 Ang= 0.39 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= 22211523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1299 512. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2572 641. Error on total polarization charges = 0.02559 SCF Done: E(RB3LYP) = -935.952539211 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 -0.000541881 0.000011705 -0.000156013 2 8 0.000129711 -0.000101349 -0.000128224 3 6 -0.000123632 0.000238081 0.000198388 4 6 0.000377844 -0.000045063 -0.000007511 5 6 0.000102977 0.000036056 0.000141938 6 6 -0.000018318 -0.000220575 -0.000151521 7 6 -0.000583636 0.002260835 0.000385497 8 6 0.001423514 -0.000218386 0.000070339 9 6 -0.000945760 0.000133486 -0.000645898 10 6 0.000492699 -0.000057125 0.000012541 11 6 -0.000582272 -0.000331399 -0.000267039 12 6 0.000739447 -0.000339106 0.000452257 13 6 -0.000403332 0.000393463 -0.000194271 14 6 0.000183253 -0.000047783 0.000486641 15 1 0.000009366 0.000027653 -0.000028094 16 1 0.000038255 0.000019738 -0.000075302 17 7 -0.001119134 0.001288294 -0.001322496 18 8 0.000593481 -0.000109724 0.000293533 19 8 0.000483053 -0.000877118 0.000979638 20 1 -0.000010035 -0.000007630 0.000032464 21 1 -0.000001227 0.000072411 -0.000032302 22 1 -0.000224985 -0.000231291 -0.000060606 23 1 -0.000021926 0.000044005 0.000027591 24 6 -0.000069370 -0.000110113 -0.000010594 25 6 0.000111428 -0.000045200 0.000073283 26 1 0.000005584 -0.000010252 -0.000001277 27 1 0.000005947 -0.000016484 0.000001948 28 1 0.000096232 -0.000116922 0.000026017 29 1 0.000109270 -0.000014190 0.000247141 30 1 0.000007980 -0.000007156 -0.000167598 31 1 -0.000044316 -0.000020996 -0.000000842 32 1 -0.000061200 0.000040410 -0.000044267 33 8 -0.000161826 -0.001042703 0.000015762 34 1 0.000002807 -0.000595571 -0.000151123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260835 RMS 0.000452189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651547 RMS 0.000310491 Search for a saddle point. Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03411 0.00077 0.01077 0.01331 0.01679 Eigenvalues --- 0.01693 0.01800 0.01874 0.01935 0.02001 Eigenvalues --- 0.02005 0.02011 0.02034 0.02082 0.02114 Eigenvalues --- 0.02146 0.02150 0.02155 0.02163 0.02169 Eigenvalues --- 0.02174 0.02182 0.02189 0.02217 0.02273 Eigenvalues --- 0.02295 0.02844 0.05612 0.07129 0.10045 Eigenvalues --- 0.10603 0.10631 0.11538 0.15936 0.15992 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16071 0.18361 0.19617 0.22000 0.22003 Eigenvalues --- 0.22012 0.22940 0.22967 0.23999 0.24047 Eigenvalues --- 0.24998 0.24999 0.25003 0.25003 0.25033 Eigenvalues --- 0.25149 0.30735 0.34437 0.34443 0.34973 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35825 Eigenvalues --- 0.35897 0.38459 0.39445 0.41403 0.41939 Eigenvalues --- 0.42306 0.42642 0.43044 0.43832 0.44844 Eigenvalues --- 0.44858 0.45568 0.45853 0.46554 0.47889 Eigenvalues --- 0.48594 0.51431 0.52279 0.54012 0.79562 Eigenvalues --- 0.80517 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 A25 1 0.76727 -0.25980 -0.24722 -0.24030 -0.15075 D26 D32 D35 D23 D33 1 -0.13782 -0.12914 0.12780 -0.12485 -0.11584 RFO step: Lambda0=6.835029231D-05 Lambda=-1.61112284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03090357 RMS(Int)= 0.00127398 Iteration 2 RMS(Cart)= 0.00129221 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00003939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69852 0.00037 0.00000 0.00112 0.00112 2.69964 R2 2.05454 0.00004 0.00000 0.00013 0.00013 2.05467 R3 2.06493 -0.00004 0.00000 -0.00011 -0.00011 2.06483 R4 2.06499 -0.00004 0.00000 -0.00018 -0.00018 2.06481 R5 2.57547 0.00068 0.00000 0.00127 0.00127 2.57674 R6 2.63935 0.00044 0.00000 0.00190 0.00190 2.64125 R7 2.64226 0.00015 0.00000 0.00027 0.00027 2.64253 R8 2.62820 0.00001 0.00000 -0.00095 -0.00095 2.62724 R9 2.04279 -0.00024 0.00000 -0.00089 -0.00089 2.04190 R10 2.64281 -0.00026 0.00000 0.00017 0.00017 2.64298 R11 2.04618 0.00008 0.00000 0.00030 0.00030 2.04648 R12 2.77358 -0.00011 0.00000 -0.00477 -0.00477 2.76881 R13 2.65312 -0.00003 0.00000 0.00027 0.00027 2.65338 R14 2.61983 0.00079 0.00000 -0.00675 -0.00675 2.61308 R15 2.04135 0.00003 0.00000 -0.00112 -0.00112 2.04023 R16 4.04655 -0.00165 0.00000 0.08706 0.08706 4.13361 R17 2.68044 -0.00062 0.00000 0.00350 0.00350 2.68394 R18 2.04908 0.00008 0.00000 0.00035 0.00035 2.04943 R19 2.69601 0.00020 0.00000 -0.00229 -0.00229 2.69371 R20 2.69652 0.00039 0.00000 -0.00123 -0.00123 2.69529 R21 2.59129 -0.00021 0.00000 0.00059 0.00059 2.59188 R22 2.04844 0.00002 0.00000 -0.00007 -0.00007 2.04837 R23 2.65805 0.00028 0.00000 -0.00122 -0.00122 2.65683 R24 2.04208 -0.00002 0.00000 -0.00005 -0.00005 2.04203 R25 2.65793 0.00038 0.00000 -0.00028 -0.00028 2.65764 R26 2.67307 -0.00014 0.00000 0.00263 0.00263 2.67570 R27 2.59195 -0.00006 0.00000 0.00068 0.00068 2.59264 R28 2.04225 -0.00007 0.00000 -0.00034 -0.00034 2.04191 R29 2.04452 -0.00001 0.00000 -0.00029 -0.00029 2.04423 R30 2.36062 0.00038 0.00000 -0.00133 -0.00133 2.35929 R31 2.36039 0.00071 0.00000 -0.00069 -0.00069 2.35971 R32 2.61474 0.00001 0.00000 0.00005 0.00005 2.61479 R33 2.04895 0.00000 0.00000 -0.00010 -0.00010 2.04885 R34 2.04714 -0.00001 0.00000 -0.00003 -0.00003 2.04711 R35 1.82532 -0.00005 0.00000 -0.00071 -0.00071 1.82461 A1 1.84561 0.00023 0.00000 0.00181 0.00181 1.84741 A2 1.94007 -0.00003 0.00000 -0.00043 -0.00043 1.93964 A3 1.93967 0.00006 0.00000 0.00077 0.00077 1.94044 A4 1.91138 -0.00010 0.00000 -0.00083 -0.00083 1.91054 A5 1.91162 -0.00012 0.00000 -0.00100 -0.00100 1.91062 A6 1.91422 -0.00003 0.00000 -0.00029 -0.00029 1.91393 A7 2.06286 0.00151 0.00000 0.00806 0.00806 2.07093 A8 2.17220 0.00066 0.00000 0.00291 0.00291 2.17511 A9 2.02719 -0.00033 0.00000 -0.00148 -0.00149 2.02571 A10 2.08378 -0.00033 0.00000 -0.00141 -0.00142 2.08237 A11 2.09002 0.00010 0.00000 0.00072 0.00072 2.09074 A12 2.11163 0.00008 0.00000 0.00048 0.00048 2.11211 A13 2.08153 -0.00018 0.00000 -0.00121 -0.00121 2.08033 A14 2.12648 0.00002 0.00000 0.00001 0.00001 2.12649 A15 2.06093 0.00006 0.00000 0.00060 0.00060 2.06154 A16 2.09569 -0.00008 0.00000 -0.00060 -0.00060 2.09510 A17 2.15603 -0.00040 0.00000 -0.00111 -0.00112 2.15492 A18 2.04667 0.00007 0.00000 0.00007 0.00007 2.04674 A19 2.08045 0.00033 0.00000 0.00101 0.00100 2.08145 A20 2.15276 -0.00048 0.00000 0.00240 0.00222 2.15498 A21 1.98302 0.00021 0.00000 0.00606 0.00582 1.98885 A22 1.66584 0.00067 0.00000 0.00298 0.00302 1.66887 A23 2.05838 0.00023 0.00000 0.00786 0.00752 2.06590 A24 1.92452 -0.00040 0.00000 -0.00902 -0.00897 1.91555 A25 1.48861 -0.00007 0.00000 -0.03175 -0.03172 1.45689 A26 2.18823 0.00021 0.00000 0.00223 0.00222 2.19045 A27 2.07386 -0.00024 0.00000 -0.00089 -0.00090 2.07296 A28 2.02066 0.00003 0.00000 -0.00114 -0.00114 2.01952 A29 2.08904 -0.00012 0.00000 -0.00183 -0.00183 2.08721 A30 2.16279 0.00027 0.00000 0.00067 0.00067 2.16347 A31 2.03135 -0.00015 0.00000 0.00116 0.00115 2.03251 A32 2.13310 0.00007 0.00000 -0.00048 -0.00049 2.13262 A33 2.06931 -0.00007 0.00000 0.00054 0.00054 2.06985 A34 2.08076 0.00000 0.00000 -0.00006 -0.00005 2.08071 A35 2.08917 0.00022 0.00000 -0.00005 -0.00005 2.08912 A36 2.10925 -0.00008 0.00000 -0.00008 -0.00009 2.10916 A37 2.08476 -0.00013 0.00000 0.00015 0.00014 2.08490 A38 2.09081 -0.00029 0.00000 0.00040 0.00040 2.09121 A39 2.09709 -0.00016 0.00000 -0.00226 -0.00226 2.09484 A40 2.09526 0.00044 0.00000 0.00186 0.00186 2.09713 A41 2.09693 0.00011 0.00000 -0.00057 -0.00058 2.09636 A42 2.08134 -0.00008 0.00000 0.00028 0.00027 2.08162 A43 2.10491 -0.00003 0.00000 0.00028 0.00027 2.10518 A44 2.12494 0.00004 0.00000 -0.00047 -0.00048 2.12447 A45 2.08968 -0.00004 0.00000 -0.00025 -0.00024 2.08944 A46 2.06854 0.00000 0.00000 0.00071 0.00071 2.06925 A47 2.08004 0.00012 0.00000 -0.00255 -0.00255 2.07749 A48 2.07917 0.00104 0.00000 0.00300 0.00300 2.08217 A49 2.12396 -0.00116 0.00000 -0.00042 -0.00043 2.12353 A50 2.12450 -0.00001 0.00000 -0.00025 -0.00025 2.12425 A51 2.07979 -0.00000 0.00000 0.00011 0.00011 2.07989 A52 2.07890 0.00001 0.00000 0.00014 0.00014 2.07904 A53 2.09488 0.00015 0.00000 0.00088 0.00088 2.09575 A54 2.07705 -0.00007 0.00000 -0.00029 -0.00029 2.07676 A55 2.11125 -0.00007 0.00000 -0.00059 -0.00059 2.11067 A56 1.72335 -0.00110 0.00000 -0.02659 -0.02659 1.69676 D1 3.13866 0.00001 0.00000 0.00153 0.00153 3.14019 D2 -1.07163 0.00001 0.00000 0.00137 0.00137 -1.07026 D3 1.06569 -0.00001 0.00000 0.00124 0.00124 1.06693 D4 0.00289 -0.00006 0.00000 -0.00579 -0.00579 -0.00290 D5 3.13996 0.00001 0.00000 -0.00053 -0.00053 3.13943 D6 -3.14061 0.00005 0.00000 0.00268 0.00269 -3.13792 D7 0.00388 0.00002 0.00000 0.00169 0.00169 0.00557 D8 0.00564 -0.00003 0.00000 -0.00273 -0.00273 0.00291 D9 -3.13305 -0.00005 0.00000 -0.00373 -0.00373 -3.13678 D10 -3.13794 -0.00003 0.00000 -0.00182 -0.00181 -3.13975 D11 0.00141 -0.00003 0.00000 -0.00202 -0.00201 -0.00060 D12 -0.00063 0.00004 0.00000 0.00317 0.00317 0.00254 D13 3.13872 0.00004 0.00000 0.00297 0.00297 -3.14150 D14 -0.00248 -0.00001 0.00000 -0.00062 -0.00061 -0.00310 D15 -3.13032 -0.00005 0.00000 -0.00196 -0.00196 -3.13228 D16 3.13626 0.00001 0.00000 0.00037 0.00037 3.13663 D17 0.00842 -0.00002 0.00000 -0.00098 -0.00098 0.00744 D18 3.12742 0.00001 0.00000 -0.00099 -0.00099 3.12644 D19 -0.00552 0.00005 0.00000 0.00341 0.00341 -0.00211 D20 -0.02819 0.00004 0.00000 0.00039 0.00039 -0.02780 D21 3.12205 0.00008 0.00000 0.00479 0.00479 3.12684 D22 -0.42906 0.00006 0.00000 0.03181 0.03181 -0.39725 D23 -3.11917 0.00009 0.00000 -0.00926 -0.00928 -3.12845 D24 1.64155 -0.00014 0.00000 0.02373 0.02374 1.66529 D25 2.70372 0.00002 0.00000 0.02733 0.02733 2.73105 D26 0.01361 0.00005 0.00000 -0.01374 -0.01376 -0.00015 D27 -1.50886 -0.00018 0.00000 0.01925 0.01926 -1.48960 D28 0.01066 -0.00004 0.00000 -0.00296 -0.00297 0.00770 D29 -3.13310 -0.00004 0.00000 -0.00247 -0.00247 -3.13557 D30 -3.12266 -0.00000 0.00000 0.00124 0.00125 -3.12142 D31 0.01676 -0.00000 0.00000 0.00174 0.00174 0.01850 D32 -2.91868 0.00011 0.00000 -0.02086 -0.02091 -2.93959 D33 0.25603 0.00004 0.00000 -0.02834 -0.02839 0.22765 D34 -0.24663 0.00006 0.00000 0.02134 0.02139 -0.22524 D35 2.92808 -0.00000 0.00000 0.01386 0.01391 2.94199 D36 1.42108 -0.00015 0.00000 -0.01883 -0.01884 1.40224 D37 -1.68739 -0.00022 0.00000 -0.02631 -0.02632 -1.71371 D38 -2.86906 0.00024 0.00000 0.11278 0.11280 -2.75626 D39 -0.62467 -0.00011 0.00000 0.11341 0.11326 -0.51141 D40 1.43620 0.00007 0.00000 0.10900 0.10913 1.54533 D41 3.08933 0.00015 0.00000 0.00719 0.00719 3.09652 D42 -0.05148 0.00010 0.00000 0.00309 0.00309 -0.04839 D43 -0.08449 0.00020 0.00000 0.01447 0.01447 -0.07002 D44 3.05789 0.00016 0.00000 0.01037 0.01037 3.06825 D45 -3.12897 -0.00001 0.00000 -0.00347 -0.00347 -3.13243 D46 0.00895 0.00001 0.00000 -0.00382 -0.00382 0.00513 D47 0.01190 0.00003 0.00000 0.00033 0.00033 0.01224 D48 -3.13337 0.00004 0.00000 -0.00002 -0.00002 -3.13339 D49 3.13209 0.00001 0.00000 -0.00237 -0.00237 3.12972 D50 -0.01729 0.00001 0.00000 -0.00348 -0.00348 -0.02078 D51 -0.00875 -0.00003 0.00000 -0.00635 -0.00635 -0.01510 D52 3.12506 -0.00003 0.00000 -0.00746 -0.00747 3.11759 D53 -0.00671 -0.00003 0.00000 0.00404 0.00404 -0.00267 D54 3.13827 -0.00001 0.00000 -0.00030 -0.00030 3.13797 D55 3.13859 -0.00005 0.00000 0.00439 0.00439 -3.14020 D56 0.00038 -0.00003 0.00000 0.00005 0.00005 0.00043 D57 -0.00210 0.00003 0.00000 -0.00264 -0.00264 -0.00473 D58 -3.13730 -0.00001 0.00000 -0.00409 -0.00409 -3.14139 D59 3.13617 0.00001 0.00000 0.00164 0.00164 3.13781 D60 0.00096 -0.00003 0.00000 0.00019 0.00019 0.00115 D61 0.00514 -0.00003 0.00000 -0.00325 -0.00325 0.00188 D62 -3.13504 0.00001 0.00000 0.00336 0.00336 -3.13168 D63 3.14035 0.00001 0.00000 -0.00182 -0.00182 3.13853 D64 0.00017 0.00005 0.00000 0.00480 0.00480 0.00497 D65 -0.07074 0.00013 0.00000 0.07747 0.07747 0.00673 D66 3.06555 0.00082 0.00000 0.08468 0.08468 -3.13295 D67 3.07725 0.00009 0.00000 0.07602 0.07602 -3.12991 D68 -0.06964 0.00078 0.00000 0.08323 0.08323 0.01359 D69 0.00055 0.00003 0.00000 0.00786 0.00786 0.00841 D70 -3.13335 0.00004 0.00000 0.00896 0.00896 -3.12438 D71 3.14071 -0.00001 0.00000 0.00115 0.00115 -3.14132 D72 0.00681 -0.00001 0.00000 0.00226 0.00226 0.00907 D73 -0.00775 -0.00000 0.00000 -0.00027 -0.00027 -0.00802 D74 3.13613 -0.00001 0.00000 -0.00007 -0.00007 3.13606 D75 3.13601 -0.00000 0.00000 -0.00077 -0.00077 3.13524 D76 -0.00329 -0.00001 0.00000 -0.00056 -0.00056 -0.00386 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.194862 0.001800 NO RMS Displacement 0.030810 0.001200 NO Predicted change in Energy=-5.258902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039738 0.072301 -0.060937 2 8 0 -0.038399 0.115855 1.366984 3 6 0 1.154439 0.034208 2.022538 4 6 0 2.397494 -0.094257 1.396558 5 6 0 3.553144 -0.173373 2.165375 6 6 0 3.514558 -0.124566 3.562596 7 6 0 4.707337 -0.223156 4.407786 8 6 0 5.889045 -0.809854 3.993732 9 6 0 6.985695 -1.138318 4.834365 10 6 0 8.124999 -1.792744 4.281531 11 6 0 9.208429 -2.143753 5.045830 12 6 0 9.213878 -1.853335 6.421430 13 6 0 8.112136 -1.200531 7.002696 14 6 0 7.033814 -0.849849 6.230344 15 1 0 6.206993 -0.334254 6.700170 16 1 0 8.129659 -0.973388 8.058938 17 7 0 10.328825 -2.212358 7.216937 18 8 0 11.300885 -2.779865 6.676807 19 8 0 10.315376 -1.956281 8.439027 20 1 0 10.059548 -2.642367 4.604616 21 1 0 8.128513 -2.021567 3.222014 22 1 0 6.022737 -1.026937 2.939612 23 1 0 4.499223 -0.180382 5.466319 24 6 0 2.254491 0.011150 4.167025 25 6 0 1.092997 0.084863 3.418636 26 1 0 0.126848 0.184401 3.898372 27 1 0 2.189337 0.057901 5.248258 28 1 0 4.502441 -0.263600 1.652073 29 1 0 2.477326 -0.131679 0.319634 30 1 0 -1.082312 0.150579 -0.359426 31 1 0 0.523143 0.909270 -0.481117 32 1 0 0.374280 -0.870086 -0.427524 33 8 0 4.991298 1.934333 4.630003 34 1 0 5.930122 1.910648 4.854320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428586 0.000000 3 C 2.401744 1.363553 0.000000 4 C 2.844667 2.445117 1.397692 0.000000 5 C 4.233866 3.690564 2.411904 1.390276 0.000000 6 C 5.079544 4.183541 2.822614 2.437308 1.398605 7 C 6.526216 5.646540 4.287042 3.797300 2.522508 8 C 7.236643 6.549148 5.197552 4.410025 3.033880 9 C 8.647906 7.933068 6.579114 5.827535 4.453878 10 C 9.433894 8.875720 7.551789 6.634173 5.291723 11 C 10.794376 10.205075 8.874152 7.994152 6.645424 12 C 11.461176 10.725193 9.373774 8.649092 7.278749 13 C 10.861310 9.996266 8.645005 8.081445 6.726004 14 C 9.511346 8.637189 7.283834 6.740317 5.394131 15 H 9.214093 8.224986 6.895239 6.534385 5.256726 16 H 11.565676 10.615359 9.279389 8.832773 7.504571 17 N 12.872226 12.129379 10.779527 10.063258 8.693997 18 O 13.495991 12.851411 11.512238 10.694106 9.336718 19 O 13.549646 12.708587 11.360289 10.759013 9.394959 20 H 11.451305 10.957125 9.650500 8.688589 7.374220 21 H 9.048888 8.643388 7.369035 6.315963 5.046415 22 H 6.853117 6.365257 5.066299 4.048863 2.725234 23 H 7.156575 6.122280 4.805545 4.581227 3.433852 24 C 4.810705 3.620571 2.410284 2.776157 2.393147 25 C 3.659326 2.343137 1.398367 2.413006 2.773026 26 H 3.964397 2.537702 2.144121 3.390068 3.856266 27 H 5.758171 4.475539 3.387749 3.860321 3.378997 28 H 4.866068 4.565577 3.381576 2.127150 1.082952 29 H 2.553830 2.736254 2.162737 1.080527 2.136793 30 H 1.087283 2.017784 3.269609 3.905441 5.288385 31 H 1.092659 2.088137 2.726271 2.836533 4.166167 32 H 1.092652 2.088694 2.725656 2.832416 4.160976 33 O 7.126247 6.265142 5.013067 4.614994 3.547549 34 H 7.948490 7.141851 5.860645 5.334344 4.150131 6 7 8 9 10 6 C 0.000000 7 C 1.465192 0.000000 8 C 2.508722 1.382783 0.000000 9 C 3.833259 2.492068 1.420279 0.000000 10 C 4.955386 3.762973 2.459348 1.425452 0.000000 11 C 6.220713 4.935142 3.728875 2.448707 1.371561 12 C 6.606347 5.198188 4.247009 2.827513 2.401770 13 C 5.842064 4.391068 3.761466 2.444259 2.784892 14 C 4.475274 3.021085 2.512872 1.426284 2.424378 15 H 4.139753 2.741594 2.766242 2.175804 3.414053 16 H 6.498980 5.060241 4.644673 3.425452 3.865251 17 N 8.009202 6.591614 5.662836 4.243434 3.694527 18 O 8.796352 7.426985 6.353570 4.970930 4.098537 19 O 8.566556 7.120725 6.377095 4.974880 4.702050 20 H 7.089571 5.876860 4.596126 3.429799 2.137457 21 H 5.000319 4.042868 2.660642 2.164679 1.083950 22 H 2.737397 2.128821 1.084513 2.128329 2.608968 23 H 2.144025 1.079645 2.120460 2.738530 4.141218 24 C 1.404110 2.475746 3.730156 4.914358 6.142477 25 C 2.434860 3.759887 4.912569 6.182584 7.329328 26 H 3.418302 4.626714 5.848124 7.047656 8.247808 27 H 2.151967 2.669402 4.001833 4.960574 6.292180 28 H 2.155305 2.763616 2.775686 4.130213 4.730250 29 H 3.404806 4.657715 5.059521 6.459219 7.095913 30 H 6.048898 7.509062 8.274795 9.681397 10.492357 31 H 5.135075 6.533853 7.195316 8.614612 9.368667 32 H 5.132076 6.524885 7.068506 8.454007 9.115929 33 O 2.749397 2.187413 2.956578 3.668864 4.881867 34 H 3.412564 2.499543 2.853670 3.226581 4.342889 11 12 13 14 15 11 C 0.000000 12 C 1.405933 0.000000 13 C 2.433280 1.406364 0.000000 14 C 2.793960 2.407525 1.371964 0.000000 15 H 3.875532 3.380334 2.114598 1.081762 0.000000 16 H 3.407685 2.152038 1.080531 2.135391 2.439546 17 N 2.444115 1.415921 2.446100 3.699580 4.558927 18 O 2.728204 2.297667 3.573321 4.704486 5.650601 19 O 3.574110 2.300998 2.736507 4.107447 4.746936 20 H 1.080597 2.153728 3.409119 3.874426 4.955897 21 H 2.123076 3.382688 3.868840 3.409008 4.317040 22 H 3.978953 4.794724 4.572131 3.447108 3.828258 23 H 5.119400 5.093033 4.056389 2.730581 2.112474 24 C 7.333019 7.549286 6.619759 5.276413 4.707272 25 C 8.571740 8.872548 7.985364 6.638727 6.090738 26 H 9.445215 9.648436 8.678692 7.363012 6.714704 27 H 7.359070 7.373827 6.304066 5.025680 4.289918 28 H 6.099089 6.889969 6.522032 5.264228 5.328582 29 H 8.467180 9.250792 8.806637 7.497589 7.393423 30 H 11.848211 12.490285 11.855977 10.502258 10.159081 31 H 10.737890 11.437046 10.865152 9.514570 9.242478 32 H 10.470054 11.225572 10.732744 9.416847 9.225600 33 O 5.881147 5.948598 5.019629 3.805868 3.303028 34 H 5.217484 5.235118 4.365334 3.275962 2.919487 16 17 18 19 20 16 H 0.000000 17 N 2.660892 0.000000 18 O 3.902605 1.248482 0.000000 19 O 2.426501 1.248704 2.180583 0.000000 20 H 4.294450 2.661135 2.419463 3.903700 0.000000 21 H 4.949192 4.564776 4.751269 5.657195 2.454766 22 H 5.536198 6.184103 6.700615 7.038040 4.655931 23 H 4.531070 6.416996 7.381409 6.768932 6.141752 24 C 7.115750 8.912958 9.794184 9.332666 8.255396 25 C 8.495111 10.247186 11.091589 10.696863 9.446871 26 H 9.093721 10.992618 11.889730 11.358088 10.351229 27 H 6.652135 8.676464 9.649558 8.959377 8.345414 28 H 7.396514 8.289277 8.820340 9.094951 6.727368 29 H 9.620508 10.655893 11.192933 11.431918 9.063924 30 H 12.529666 13.899596 14.540964 14.551939 12.513325 31 H 11.590341 12.851303 13.453822 13.552424 11.376371 32 H 11.496809 12.622696 13.172300 13.364915 11.057479 33 O 5.482859 7.237159 8.137811 7.615205 6.828908 34 H 4.839959 6.475317 7.359856 6.858114 6.151785 21 22 23 24 25 21 H 0.000000 22 H 2.345918 0.000000 23 H 4.647430 3.069527 0.000000 24 C 6.287219 4.096810 2.600706 0.000000 25 C 7.346713 5.076209 3.983182 1.383686 0.000000 26 H 8.327689 6.094922 4.659312 2.151524 1.083282 27 H 6.610874 4.604527 2.332360 1.084203 2.133121 28 H 4.324762 2.133481 3.815155 3.384340 3.855708 29 H 6.628077 4.498412 5.529811 3.856485 3.401039 30 H 10.118509 7.921610 8.074798 5.625162 4.360050 31 H 8.952354 6.759868 7.236612 5.040774 4.026469 32 H 8.647149 6.577787 7.226911 5.041989 4.027583 33 O 5.241536 3.562360 2.326711 3.376847 4.481596 34 H 4.791624 3.507719 2.606611 4.194131 5.365860 26 27 28 29 30 26 H 0.000000 27 H 2.468209 0.000000 28 H 4.938865 4.287932 0.000000 29 H 4.293253 4.940669 2.427733 0.000000 30 H 4.426291 6.492949 5.950390 3.634805 0.000000 31 H 4.456726 6.027169 4.664862 2.354486 1.779861 32 H 4.459433 6.030763 4.662002 2.350807 1.779902 33 O 5.221152 3.428443 3.733358 5.400717 8.060082 34 H 6.129580 4.193009 4.125532 6.054443 8.913765 31 32 33 34 31 H 0.000000 32 H 1.786376 0.000000 33 O 6.865764 7.400014 0.000000 34 H 7.661923 8.154615 0.965541 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982939 1.204812 -0.090713 2 8 0 -6.285672 0.037719 -0.529539 3 6 0 -4.937847 -0.030682 -0.334688 4 6 0 -4.170786 0.970133 0.268244 5 6 0 -2.798947 0.796512 0.412396 6 6 0 -2.151642 -0.362473 -0.027884 7 6 0 -0.706686 -0.575006 0.089245 8 6 0 0.208596 0.454842 0.206543 9 6 0 1.617976 0.322962 0.090577 10 6 0 2.443013 1.481991 0.179353 11 6 0 3.808225 1.417625 0.064312 12 6 0 4.431754 0.175069 -0.145245 13 6 0 3.652808 -0.992825 -0.229677 14 6 0 2.288000 -0.920042 -0.110158 15 1 0 1.714679 -1.835866 -0.162867 16 1 0 4.141977 -1.944226 -0.381650 17 7 0 5.840654 0.100567 -0.264759 18 8 0 6.512679 1.148824 -0.173962 19 8 0 6.379560 -1.008816 -0.459982 20 1 0 4.412657 2.310822 0.131770 21 1 0 1.970337 2.444215 0.339509 22 1 0 -0.153952 1.452768 0.427613 23 1 0 -0.368520 -1.518628 -0.311820 24 6 0 -2.945218 -1.355447 -0.624343 25 6 0 -4.310778 -1.197678 -0.782277 26 1 0 -4.910259 -1.969940 -1.248895 27 1 0 -2.475971 -2.269036 -0.971699 28 1 0 -2.232208 1.585327 0.891315 29 1 0 -4.627454 1.880920 0.628049 30 1 0 -8.026859 1.040863 -0.346715 31 1 0 -6.889389 1.336587 0.989929 32 1 0 -6.618342 2.098444 -0.602944 33 8 0 -0.806147 -1.693066 1.966696 34 1 0 0.102188 -1.532270 2.251902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2973906 0.0988774 0.0953563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.5093757000 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.91D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001565 -0.000220 -0.000045 Ang= 0.18 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= 22391472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2206 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1730 1616. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952561911 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 0.000514361 0.000047839 0.000147253 2 8 0.000014557 0.000023615 0.000200889 3 6 -0.000033133 -0.000298605 -0.000460739 4 6 -0.000491451 0.000089001 -0.000004001 5 6 0.000008226 0.000106410 0.000011772 6 6 -0.000179876 -0.000153798 0.000006886 7 6 0.000181374 0.000320712 0.000032811 8 6 0.000263457 -0.000343391 0.000203555 9 6 0.000003258 0.000290775 -0.000057361 10 6 0.000007850 -0.000086081 0.000013770 11 6 -0.000007312 0.000021688 -0.000136793 12 6 -0.000146723 0.000093051 0.000103626 13 6 0.000183724 -0.000078082 -0.000092266 14 6 -0.000091432 -0.000101939 -0.000115421 15 1 -0.000062413 -0.000046214 0.000036658 16 1 0.000023703 0.000030954 0.000085396 17 7 -0.000290686 -0.000114296 -0.000208937 18 8 0.000354310 -0.000047832 0.000504586 19 8 0.000097435 0.000025519 -0.000281806 20 1 -0.000039716 0.000046750 0.000031996 21 1 -0.000024885 0.000001303 -0.000003393 22 1 0.000051202 0.000000396 0.000119398 23 1 0.000029654 -0.000030837 0.000078081 24 6 -0.000177619 0.000082656 -0.000140316 25 6 0.000067665 0.000108662 0.000145991 26 1 -0.000015855 -0.000003878 -0.000013301 27 1 0.000014509 -0.000000340 0.000020145 28 1 -0.000144877 0.000036491 -0.000051806 29 1 -0.000123124 0.000013845 -0.000272995 30 1 -0.000004101 0.000004376 0.000162041 31 1 0.000069512 0.000012245 0.000004545 32 1 0.000055907 -0.000045259 0.000064872 33 8 -0.000113471 0.000273187 -0.000144636 34 1 0.000005969 -0.000278926 0.000009498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514361 RMS 0.000161164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562551 RMS 0.000217943 Search for a saddle point. Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03406 0.00074 0.01080 0.01331 0.01680 Eigenvalues --- 0.01693 0.01801 0.01874 0.01944 0.02003 Eigenvalues --- 0.02005 0.02011 0.02034 0.02082 0.02116 Eigenvalues --- 0.02146 0.02150 0.02155 0.02163 0.02169 Eigenvalues --- 0.02174 0.02182 0.02189 0.02217 0.02273 Eigenvalues --- 0.02295 0.02837 0.05608 0.07127 0.10045 Eigenvalues --- 0.10600 0.10603 0.11537 0.15933 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.16073 0.18344 0.19594 0.22000 0.22004 Eigenvalues --- 0.22013 0.22941 0.22969 0.23999 0.24047 Eigenvalues --- 0.24998 0.24999 0.25003 0.25003 0.25098 Eigenvalues --- 0.25153 0.30736 0.34437 0.34443 0.34975 Eigenvalues --- 0.35102 0.35448 0.35459 0.35479 0.35587 Eigenvalues --- 0.35617 0.35741 0.35789 0.35794 0.35826 Eigenvalues --- 0.35897 0.38459 0.39446 0.41405 0.41942 Eigenvalues --- 0.42306 0.42642 0.43045 0.43832 0.44843 Eigenvalues --- 0.44858 0.45569 0.45854 0.46555 0.47889 Eigenvalues --- 0.48594 0.51432 0.52288 0.54012 0.79563 Eigenvalues --- 0.80517 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 A25 1 0.76662 -0.26102 -0.24874 -0.24241 -0.14989 D26 D32 D35 D23 D33 1 -0.13832 -0.12934 0.12879 -0.12596 -0.11555 RFO step: Lambda0=8.113995159D-08 Lambda=-3.62871313D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00688001 RMS(Int)= 0.00001236 Iteration 2 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69964 -0.00037 0.00000 -0.00088 -0.00088 2.69876 R2 2.05467 -0.00004 0.00000 -0.00011 -0.00011 2.05456 R3 2.06483 0.00005 0.00000 0.00013 0.00013 2.06496 R4 2.06481 0.00004 0.00000 0.00010 0.00010 2.06492 R5 2.57674 -0.00085 0.00000 -0.00156 -0.00156 2.57519 R6 2.64125 -0.00052 0.00000 -0.00117 -0.00117 2.64008 R7 2.64253 -0.00002 0.00000 -0.00006 -0.00006 2.64247 R8 2.62724 0.00010 0.00000 0.00025 0.00025 2.62749 R9 2.04190 0.00026 0.00000 0.00072 0.00072 2.04262 R10 2.64298 0.00022 0.00000 0.00045 0.00045 2.64343 R11 2.04648 -0.00011 0.00000 -0.00028 -0.00028 2.04620 R12 2.76881 0.00045 0.00000 0.00131 0.00131 2.77013 R13 2.65338 0.00012 0.00000 0.00028 0.00028 2.65366 R14 2.61308 0.00035 0.00000 0.00088 0.00088 2.61396 R15 2.04023 0.00007 0.00000 0.00023 0.00023 2.04046 R16 4.13361 -0.00004 0.00000 -0.00220 -0.00220 4.13141 R17 2.68394 -0.00008 0.00000 -0.00026 -0.00026 2.68368 R18 2.04943 -0.00011 0.00000 -0.00030 -0.00030 2.04914 R19 2.69371 0.00011 0.00000 0.00034 0.00034 2.69405 R20 2.69529 -0.00014 0.00000 -0.00031 -0.00031 2.69498 R21 2.59188 0.00011 0.00000 0.00020 0.00020 2.59207 R22 2.04837 0.00000 0.00000 0.00001 0.00001 2.04838 R23 2.65683 0.00011 0.00000 0.00026 0.00026 2.65709 R24 2.04203 -0.00007 0.00000 -0.00016 -0.00016 2.04188 R25 2.65764 -0.00012 0.00000 -0.00029 -0.00029 2.65735 R26 2.67570 0.00017 0.00000 0.00026 0.00026 2.67597 R27 2.59264 0.00004 0.00000 0.00003 0.00003 2.59266 R28 2.04191 0.00009 0.00000 0.00026 0.00026 2.04216 R29 2.04423 0.00004 0.00000 0.00012 0.00012 2.04435 R30 2.35929 0.00008 0.00000 0.00015 0.00015 2.35944 R31 2.35971 -0.00027 0.00000 -0.00029 -0.00029 2.35942 R32 2.61479 -0.00013 0.00000 -0.00027 -0.00027 2.61451 R33 2.04885 0.00002 0.00000 0.00006 0.00006 2.04890 R34 2.04711 0.00001 0.00000 0.00002 0.00002 2.04713 R35 1.82461 0.00001 0.00000 0.00006 0.00006 1.82467 A1 1.84741 -0.00020 0.00000 -0.00117 -0.00117 1.84625 A2 1.93964 0.00001 0.00000 0.00010 0.00010 1.93974 A3 1.94044 -0.00009 0.00000 -0.00056 -0.00056 1.93988 A4 1.91054 0.00011 0.00000 0.00075 0.00075 1.91129 A5 1.91062 0.00013 0.00000 0.00073 0.00073 1.91135 A6 1.91393 0.00003 0.00000 0.00015 0.00015 1.91408 A7 2.07093 -0.00156 0.00000 -0.00607 -0.00607 2.06485 A8 2.17511 -0.00067 0.00000 -0.00254 -0.00254 2.17257 A9 2.02571 0.00039 0.00000 0.00157 0.00157 2.02727 A10 2.08237 0.00028 0.00000 0.00097 0.00097 2.08334 A11 2.09074 -0.00009 0.00000 -0.00046 -0.00046 2.09028 A12 2.11211 -0.00010 0.00000 -0.00064 -0.00064 2.11147 A13 2.08033 0.00019 0.00000 0.00110 0.00110 2.08143 A14 2.12649 0.00002 0.00000 0.00016 0.00016 2.12665 A15 2.06154 -0.00013 0.00000 -0.00078 -0.00078 2.06076 A16 2.09510 0.00011 0.00000 0.00061 0.00061 2.09570 A17 2.15492 0.00034 0.00000 0.00120 0.00120 2.15612 A18 2.04674 -0.00014 0.00000 -0.00040 -0.00040 2.04634 A19 2.08145 -0.00019 0.00000 -0.00077 -0.00077 2.08068 A20 2.15498 0.00040 0.00000 0.00205 0.00205 2.15703 A21 1.98885 -0.00017 0.00000 -0.00103 -0.00103 1.98782 A22 1.66887 -0.00016 0.00000 -0.00079 -0.00079 1.66807 A23 2.06590 -0.00022 0.00000 -0.00157 -0.00157 2.06433 A24 1.91555 -0.00006 0.00000 0.00023 0.00023 1.91577 A25 1.45689 0.00011 0.00000 0.00156 0.00156 1.45845 A26 2.19045 0.00000 0.00000 -0.00005 -0.00005 2.19040 A27 2.07296 0.00007 0.00000 0.00038 0.00038 2.07334 A28 2.01952 -0.00007 0.00000 -0.00038 -0.00038 2.01914 A29 2.08721 0.00011 0.00000 0.00045 0.00045 2.08766 A30 2.16347 -0.00008 0.00000 -0.00030 -0.00030 2.16317 A31 2.03251 -0.00003 0.00000 -0.00015 -0.00015 2.03236 A32 2.13262 0.00002 0.00000 0.00018 0.00018 2.13280 A33 2.06985 -0.00004 0.00000 -0.00024 -0.00024 2.06961 A34 2.08071 0.00001 0.00000 0.00006 0.00006 2.08077 A35 2.08912 -0.00005 0.00000 -0.00017 -0.00017 2.08895 A36 2.10916 0.00003 0.00000 0.00014 0.00014 2.10930 A37 2.08490 0.00002 0.00000 0.00003 0.00003 2.08493 A38 2.09121 -0.00006 0.00000 -0.00020 -0.00020 2.09101 A39 2.09484 0.00053 0.00000 0.00201 0.00201 2.09685 A40 2.09713 -0.00047 0.00000 -0.00181 -0.00181 2.09531 A41 2.09636 0.00011 0.00000 0.00041 0.00041 2.09677 A42 2.08162 -0.00007 0.00000 -0.00030 -0.00030 2.08132 A43 2.10518 -0.00004 0.00000 -0.00010 -0.00010 2.10508 A44 2.12447 -0.00000 0.00000 -0.00005 -0.00005 2.12442 A45 2.08944 0.00000 0.00000 0.00008 0.00008 2.08952 A46 2.06925 -0.00000 0.00000 -0.00003 -0.00003 2.06922 A47 2.07749 0.00092 0.00000 0.00344 0.00344 2.08092 A48 2.08217 -0.00040 0.00000 -0.00162 -0.00162 2.08055 A49 2.12353 -0.00052 0.00000 -0.00181 -0.00181 2.12171 A50 2.12425 0.00005 0.00000 0.00029 0.00029 2.12454 A51 2.07989 -0.00004 0.00000 -0.00024 -0.00024 2.07965 A52 2.07904 -0.00001 0.00000 -0.00006 -0.00006 2.07899 A53 2.09575 -0.00012 0.00000 -0.00057 -0.00057 2.09518 A54 2.07676 0.00004 0.00000 0.00015 0.00015 2.07692 A55 2.11067 0.00008 0.00000 0.00042 0.00042 2.11109 A56 1.69676 -0.00051 0.00000 -0.00167 -0.00167 1.69509 D1 3.14019 -0.00001 0.00000 0.00044 0.00044 3.14062 D2 -1.07026 0.00002 0.00000 0.00069 0.00069 -1.06957 D3 1.06693 0.00001 0.00000 0.00056 0.00056 1.06748 D4 -0.00290 0.00000 0.00000 0.00034 0.00034 -0.00256 D5 3.13943 -0.00010 0.00000 -0.00423 -0.00423 3.13520 D6 -3.13792 -0.00007 0.00000 -0.00282 -0.00281 -3.14074 D7 0.00557 -0.00005 0.00000 -0.00215 -0.00215 0.00343 D8 0.00291 0.00004 0.00000 0.00190 0.00190 0.00480 D9 -3.13678 0.00005 0.00000 0.00256 0.00256 -3.13422 D10 -3.13975 0.00007 0.00000 0.00285 0.00285 -3.13690 D11 -0.00060 0.00006 0.00000 0.00271 0.00271 0.00211 D12 0.00254 -0.00003 0.00000 -0.00147 -0.00147 0.00107 D13 -3.14150 -0.00003 0.00000 -0.00161 -0.00161 3.14008 D14 -0.00310 -0.00001 0.00000 -0.00040 -0.00040 -0.00350 D15 -3.13228 0.00001 0.00000 0.00060 0.00060 -3.13168 D16 3.13663 -0.00003 0.00000 -0.00106 -0.00105 3.13557 D17 0.00744 -0.00000 0.00000 -0.00006 -0.00006 0.00739 D18 3.12644 0.00003 0.00000 0.00153 0.00153 3.12796 D19 -0.00211 -0.00002 0.00000 -0.00149 -0.00149 -0.00360 D20 -0.02780 0.00000 0.00000 0.00050 0.00050 -0.02730 D21 3.12684 -0.00005 0.00000 -0.00251 -0.00251 3.12433 D22 -0.39725 -0.00009 0.00000 -0.00769 -0.00769 -0.40493 D23 -3.12845 -0.00006 0.00000 -0.00579 -0.00579 -3.13423 D24 1.66529 -0.00010 0.00000 -0.00708 -0.00708 1.65821 D25 2.73105 -0.00004 0.00000 -0.00461 -0.00461 2.72644 D26 -0.00015 -0.00001 0.00000 -0.00271 -0.00271 -0.00286 D27 -1.48960 -0.00005 0.00000 -0.00401 -0.00401 -1.49360 D28 0.00770 0.00004 0.00000 0.00193 0.00193 0.00963 D29 -3.13557 0.00002 0.00000 0.00134 0.00134 -3.13423 D30 -3.12142 -0.00002 0.00000 -0.00096 -0.00096 -3.12238 D31 0.01850 -0.00003 0.00000 -0.00156 -0.00156 0.01694 D32 -2.93959 0.00001 0.00000 0.00123 0.00123 -2.93835 D33 0.22765 0.00005 0.00000 0.00356 0.00356 0.23121 D34 -0.22524 0.00000 0.00000 -0.00058 -0.00058 -0.22582 D35 2.94199 0.00004 0.00000 0.00175 0.00175 2.94374 D36 1.40224 0.00002 0.00000 0.00080 0.00080 1.40304 D37 -1.71371 0.00006 0.00000 0.00313 0.00313 -1.71058 D38 -2.75626 -0.00019 0.00000 -0.00925 -0.00925 -2.76551 D39 -0.51141 0.00016 0.00000 -0.00725 -0.00725 -0.51866 D40 1.54533 -0.00004 0.00000 -0.00837 -0.00837 1.53696 D41 3.09652 0.00008 0.00000 0.00403 0.00402 3.10055 D42 -0.04839 0.00014 0.00000 0.00663 0.00663 -0.04176 D43 -0.07002 0.00004 0.00000 0.00177 0.00177 -0.06824 D44 3.06825 0.00010 0.00000 0.00438 0.00438 3.07264 D45 -3.13243 0.00001 0.00000 0.00025 0.00025 -3.13219 D46 0.00513 0.00003 0.00000 0.00143 0.00143 0.00656 D47 0.01224 -0.00004 0.00000 -0.00217 -0.00217 0.01007 D48 -3.13339 -0.00002 0.00000 -0.00098 -0.00098 -3.13437 D49 3.12972 -0.00000 0.00000 0.00005 0.00005 3.12976 D50 -0.02078 0.00001 0.00000 0.00068 0.00068 -0.02010 D51 -0.01510 0.00005 0.00000 0.00258 0.00258 -0.01252 D52 3.11759 0.00006 0.00000 0.00321 0.00321 3.12081 D53 -0.00267 0.00002 0.00000 0.00081 0.00081 -0.00186 D54 3.13797 0.00003 0.00000 0.00129 0.00129 3.13926 D55 -3.14020 0.00000 0.00000 -0.00039 -0.00039 -3.14059 D56 0.00043 0.00001 0.00000 0.00010 0.00010 0.00053 D57 -0.00473 -0.00000 0.00000 0.00027 0.00027 -0.00446 D58 -3.14139 -0.00000 0.00000 0.00002 0.00002 -3.14136 D59 3.13781 -0.00001 0.00000 -0.00021 -0.00021 3.13760 D60 0.00115 -0.00001 0.00000 -0.00045 -0.00045 0.00070 D61 0.00188 0.00001 0.00000 0.00014 0.00014 0.00202 D62 -3.13168 -0.00001 0.00000 -0.00080 -0.00080 -3.13248 D63 3.13853 0.00001 0.00000 0.00040 0.00040 3.13893 D64 0.00497 -0.00001 0.00000 -0.00054 -0.00054 0.00443 D65 0.00673 0.00002 0.00000 -0.00372 -0.00372 0.00301 D66 -3.13295 -0.00011 0.00000 -0.00510 -0.00510 -3.13805 D67 -3.12991 0.00002 0.00000 -0.00397 -0.00397 -3.13388 D68 0.01359 -0.00011 0.00000 -0.00535 -0.00535 0.00824 D69 0.00841 -0.00003 0.00000 -0.00163 -0.00163 0.00678 D70 -3.12438 -0.00005 0.00000 -0.00226 -0.00226 -3.12664 D71 -3.14132 -0.00001 0.00000 -0.00068 -0.00068 3.14119 D72 0.00907 -0.00003 0.00000 -0.00130 -0.00130 0.00777 D73 -0.00802 -0.00001 0.00000 -0.00048 -0.00048 -0.00851 D74 3.13606 -0.00000 0.00000 -0.00034 -0.00034 3.13573 D75 3.13524 0.00000 0.00000 0.00011 0.00011 3.13536 D76 -0.00386 0.00001 0.00000 0.00026 0.00026 -0.00360 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.029791 0.001800 NO RMS Displacement 0.006887 0.001200 NO Predicted change in Energy=-1.811785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036073 0.077542 -0.055601 2 8 0 -0.042565 0.115494 1.372001 3 6 0 1.149942 0.031204 2.026107 4 6 0 2.390541 -0.093779 1.395947 5 6 0 3.548631 -0.172971 2.161313 6 6 0 3.514257 -0.127123 3.558984 7 6 0 4.709503 -0.223951 4.402097 8 6 0 5.890858 -0.813902 3.990102 9 6 0 6.987054 -1.140323 4.831893 10 6 0 8.128035 -1.793954 4.281121 11 6 0 9.211010 -2.143172 5.047072 12 6 0 9.213815 -1.852451 6.422758 13 6 0 8.109952 -1.201679 7.001904 14 6 0 7.031937 -0.853213 6.228094 15 1 0 6.202586 -0.340951 6.697248 16 1 0 8.125219 -0.974982 8.058414 17 7 0 10.326912 -2.208425 7.222462 18 8 0 11.302292 -2.778316 6.690708 19 8 0 10.309310 -1.945374 8.442861 20 1 0 10.063742 -2.640051 4.607221 21 1 0 8.133520 -2.022548 3.221557 22 1 0 6.025429 -1.033419 2.936759 23 1 0 4.502741 -0.178023 5.460886 24 6 0 2.255664 0.007545 4.167050 25 6 0 1.091936 0.080768 3.422361 26 1 0 0.126969 0.179177 3.904729 27 1 0 2.193713 0.053285 5.248545 28 1 0 4.496096 -0.259903 1.644384 29 1 0 2.466223 -0.127786 0.318230 30 1 0 -1.077281 0.157151 -0.358263 31 1 0 0.529399 0.915968 -0.469531 32 1 0 0.379868 -0.863732 -0.423035 33 8 0 4.995028 1.933165 4.614239 34 1 0 5.932298 1.907739 4.844905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428121 0.000000 3 C 2.396307 1.362730 0.000000 4 C 2.832808 2.442207 1.397071 0.000000 5 C 4.222271 3.688213 2.411157 1.390406 0.000000 6 C 5.070696 4.182433 2.822191 2.437741 1.398846 7 C 6.517857 5.646136 4.287295 3.798877 2.524150 8 C 7.231245 6.551621 5.200746 4.415930 3.039949 9 C 8.642633 7.934953 6.581549 5.833431 4.459879 10 C 9.431984 8.880747 7.557120 6.643317 5.300199 11 C 10.792468 10.209621 8.878904 8.003094 6.653707 12 C 11.456633 10.726767 9.375753 8.655566 7.285251 13 C 10.853686 9.994713 8.644090 8.084915 6.730171 14 C 9.503046 8.635311 7.282633 6.743066 5.397671 15 H 9.203096 8.220006 6.891100 6.534262 5.257984 16 H 11.556459 10.611784 9.276617 8.834677 7.507608 17 N 12.868073 12.130727 10.781225 10.070054 8.700769 18 O 13.499153 12.859570 11.520508 10.707966 9.349999 19 O 13.540421 12.704549 11.356743 10.760776 9.397129 20 H 11.451353 10.963444 9.656789 8.699068 7.383469 21 H 9.049442 8.651037 7.376812 6.327307 5.056308 22 H 6.850566 6.370951 5.072778 4.058255 2.734266 23 H 7.148271 6.120861 4.804450 4.581726 3.434754 24 C 4.804971 3.620195 2.409734 2.776234 2.393185 25 C 3.656315 2.343561 1.398337 2.413130 2.773081 26 H 3.964987 2.539194 2.144199 3.390022 3.856330 27 H 5.753824 4.475757 3.387336 3.860425 3.379053 28 H 4.852254 4.562297 3.380414 2.126659 1.082802 29 H 2.538384 2.731965 2.162109 1.080906 2.137897 30 H 1.087224 2.016479 3.265212 3.894356 5.277908 31 H 1.092728 2.087856 2.719575 2.821957 4.150047 32 H 1.092708 2.087938 2.718864 2.818568 4.146934 33 O 7.110747 6.260462 5.010047 4.609692 3.541853 34 H 7.936375 7.139482 5.859858 5.333426 4.148842 6 7 8 9 10 6 C 0.000000 7 C 1.465888 0.000000 8 C 2.511127 1.383250 0.000000 9 C 3.834995 2.492329 1.420144 0.000000 10 C 4.958503 3.763762 2.459706 1.425630 0.000000 11 C 6.223491 4.935885 3.729282 2.449078 1.371666 12 C 6.607792 5.198453 4.247169 2.827798 2.401864 13 C 5.841984 4.390672 3.761076 2.444097 2.784560 14 C 4.474977 3.020585 2.512412 1.426122 2.424279 15 H 4.137817 2.740566 2.765772 2.175761 3.414124 16 H 6.498054 5.059627 4.644295 3.425375 3.865057 17 N 8.010315 6.591501 5.663163 4.243856 3.695718 18 O 8.802840 7.431513 6.358915 4.975891 4.104995 19 O 8.563354 7.116805 6.374167 4.972382 4.701167 20 H 7.092909 5.877711 4.596587 3.430112 2.137565 21 H 5.004406 4.043824 2.661018 2.164691 1.083956 22 H 2.741262 2.129346 1.084357 2.127836 2.608961 23 H 2.144043 1.079766 2.120004 2.737420 4.140753 24 C 1.404256 2.475916 3.731048 4.913824 6.143545 25 C 2.435061 3.760256 4.914511 6.183062 7.332035 26 H 3.418637 4.627041 5.849437 7.047090 8.249362 27 H 2.151976 2.668807 4.000572 4.957259 6.290022 28 H 2.155766 2.766191 2.784721 4.140076 4.743066 29 H 3.406004 4.660421 5.067695 6.468099 7.108919 30 H 6.042174 7.502875 8.270803 9.677534 10.491355 31 H 5.121167 6.519619 7.185125 8.604344 9.362245 32 H 5.120885 6.514365 7.060401 8.446637 9.111996 33 O 2.747914 2.186248 2.956085 3.669042 4.880380 34 H 3.411917 2.497080 2.853022 3.225424 4.340696 11 12 13 14 15 11 C 0.000000 12 C 1.406073 0.000000 13 C 2.433126 1.406210 0.000000 14 C 2.794130 2.407689 1.371979 0.000000 15 H 3.875783 3.380455 2.114643 1.081823 0.000000 16 H 3.407608 2.151828 1.080666 2.135455 2.439526 17 N 2.445776 1.416061 2.444810 3.698950 4.557782 18 O 2.734668 2.300165 3.574026 4.707012 5.652238 19 O 3.574462 2.299904 2.732511 4.103558 4.741995 20 H 1.080514 2.153803 3.408917 3.874514 4.956067 21 H 2.123214 3.382848 3.868514 3.408825 4.317024 22 H 3.979057 4.794665 4.571537 3.446508 3.827816 23 H 5.118676 5.091476 4.053958 2.727878 2.108224 24 C 7.333270 7.547428 6.615988 5.272721 4.701227 25 C 8.573502 8.871563 7.981876 6.635364 6.084527 26 H 9.445530 9.645660 8.673366 7.358154 6.706849 27 H 7.355778 7.368341 6.296911 5.018931 4.280798 28 H 6.111906 6.901155 6.530690 5.271897 5.333864 29 H 8.480323 9.261195 8.813423 7.503231 7.395791 30 H 11.847280 12.487090 11.850052 10.495730 10.150113 31 H 10.731337 11.427461 10.852260 9.501114 9.226462 32 H 10.466522 11.219673 10.723717 9.406787 9.212804 33 O 5.880337 5.949773 5.023041 3.810174 3.311906 34 H 5.215428 5.234214 4.366153 3.277998 2.925890 16 17 18 19 20 16 H 0.000000 17 N 2.658505 0.000000 18 O 3.900823 1.248560 0.000000 19 O 2.420684 1.248552 2.179415 0.000000 20 H 4.294305 2.663653 2.427765 3.905768 0.000000 21 H 4.949004 4.566482 4.758918 5.657034 2.455021 22 H 5.535692 6.184711 6.706869 7.035657 4.656145 23 H 4.528206 6.414566 7.382945 6.762540 6.141259 24 C 7.110538 8.910169 9.796496 9.325109 8.256488 25 C 8.489680 10.245289 11.095396 10.689745 9.449870 26 H 9.086099 10.988487 11.891017 11.348499 10.352825 27 H 6.643453 8.669522 9.646969 8.947693 8.342824 28 H 7.404165 8.301211 8.839236 9.102393 6.741082 29 H 9.625613 10.667142 11.212042 11.437975 9.079053 30 H 12.522308 13.896725 14.545060 14.544238 12.514102 31 H 11.575751 12.842112 13.452582 13.537528 11.371999 32 H 11.486419 12.617666 13.174608 13.355444 11.056047 33 O 5.487965 7.237719 8.141950 7.612030 6.826874 34 H 4.842068 6.473655 7.362263 6.852007 6.148797 21 22 23 24 25 21 H 0.000000 22 H 2.345962 0.000000 23 H 4.647518 3.069446 0.000000 24 C 6.290025 4.099798 2.599577 0.000000 25 C 7.351745 5.081001 3.981977 1.383541 0.000000 26 H 8.331817 6.099113 4.657961 2.151654 1.083293 27 H 6.610527 4.605141 2.330279 1.084233 2.132982 28 H 4.338807 2.146490 3.817386 3.384509 3.855588 29 H 6.643620 4.510522 5.531441 3.856950 3.401145 30 H 10.119538 7.919792 8.069169 5.622221 4.359410 31 H 8.948835 6.753462 7.221780 5.030219 4.020054 32 H 8.645520 6.571861 7.217257 5.034542 4.023206 33 O 5.238068 3.560377 2.327289 3.378181 4.481749 34 H 4.788297 3.507150 2.602589 4.193788 5.365683 26 27 28 29 30 26 H 0.000000 27 H 2.468425 0.000000 28 H 4.938746 4.288243 0.000000 29 H 4.292937 4.941159 2.428276 0.000000 30 H 4.429876 6.492032 5.936923 3.618736 0.000000 31 H 4.454094 6.017520 4.646072 2.336937 1.780339 32 H 4.458829 6.024763 4.645660 2.333230 1.780360 33 O 5.222823 3.432734 3.725388 5.394263 8.046921 34 H 6.129739 4.192725 4.123673 6.053745 8.903467 31 32 33 34 31 H 0.000000 32 H 1.786575 0.000000 33 O 6.842605 7.382172 0.000000 34 H 7.643177 8.140130 0.965571 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.978261 1.197881 -0.089470 2 8 0 -6.286387 0.029673 -0.532334 3 6 0 -4.938968 -0.035467 -0.339322 4 6 0 -4.176926 0.968341 0.263561 5 6 0 -2.804660 0.799178 0.410192 6 6 0 -2.152753 -0.358578 -0.027286 7 6 0 -0.707046 -0.568703 0.093567 8 6 0 0.209415 0.461512 0.203743 9 6 0 1.618576 0.327493 0.089229 10 6 0 2.445632 1.485546 0.174737 11 6 0 3.810904 1.418757 0.060549 12 6 0 4.432435 0.174506 -0.145793 13 6 0 3.651326 -0.991905 -0.228147 14 6 0 2.286514 -0.916690 -0.109996 15 1 0 1.711617 -1.831566 -0.163241 16 1 0 4.139011 -1.944494 -0.378398 17 7 0 5.841216 0.094435 -0.264756 18 8 0 6.520452 1.138717 -0.180981 19 8 0 6.374557 -1.018914 -0.451528 20 1 0 4.416819 2.310950 0.126653 21 1 0 1.974353 2.448814 0.332759 22 1 0 -0.151699 1.460935 0.419564 23 1 0 -0.368102 -1.514815 -0.301253 24 6 0 -2.942915 -1.355605 -0.621858 25 6 0 -4.308485 -1.202194 -0.782703 26 1 0 -4.905315 -1.977292 -1.248043 27 1 0 -2.470461 -2.268835 -0.965891 28 1 0 -2.242066 1.590395 0.889697 29 1 0 -4.638361 1.877755 0.621892 30 1 0 -8.023357 1.036049 -0.341738 31 1 0 -6.879644 1.328453 0.990938 32 1 0 -6.612946 2.090715 -0.602699 33 8 0 -0.809621 -1.671719 1.978379 34 1 0 0.100897 -1.514593 2.258730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2996505 0.0988456 0.0953604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.5808318233 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.95D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002415 0.000038 0.000061 Ang= 0.28 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= 22375083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2665 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2267 70. Error on total polarization charges = 0.02573 SCF Done: E(RB3LYP) = -935.952577328 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -0.000260557 0.000012055 -0.000138097 2 8 -0.000009221 -0.000072496 -0.000014623 3 6 0.000042974 0.000167574 0.000047200 4 6 0.000109565 -0.000055012 -0.000003373 5 6 0.000112059 0.000024426 0.000136121 6 6 0.000016244 -0.000015730 -0.000096695 7 6 0.000082063 0.000237115 -0.000012341 8 6 -0.000032532 -0.000080483 0.000042560 9 6 -0.000065188 -0.000002417 0.000019335 10 6 0.000052092 0.000020240 -0.000008700 11 6 0.000010850 0.000011745 0.000072056 12 6 0.000085888 -0.000058644 -0.000052735 13 6 -0.000085410 0.000046684 0.000039735 14 6 0.000035279 -0.000014829 0.000003911 15 1 0.000014802 -0.000017244 0.000023360 16 1 -0.000002376 -0.000007446 -0.000037580 17 7 0.000025785 0.000047706 0.000059193 18 8 -0.000155413 -0.000005479 -0.000177089 19 8 0.000022056 0.000024495 0.000119196 20 1 0.000038176 -0.000031236 -0.000011895 21 1 -0.000005236 -0.000006621 0.000001467 22 1 -0.000034399 0.000006581 -0.000076377 23 1 -0.000014612 -0.000018246 -0.000010172 24 6 -0.000067844 -0.000062870 0.000005997 25 6 0.000054062 -0.000018672 0.000071205 26 1 0.000001630 0.000014288 -0.000002713 27 1 0.000012032 0.000011441 0.000008920 28 1 0.000063466 -0.000023579 0.000011329 29 1 0.000076944 -0.000012987 0.000149438 30 1 0.000002791 -0.000003236 -0.000066548 31 1 -0.000031568 -0.000020574 0.000002640 32 1 -0.000049048 0.000012163 -0.000022131 33 8 -0.000027163 0.000123680 -0.000087106 34 1 -0.000018191 -0.000232395 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260557 RMS 0.000071467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845963 RMS 0.000111883 Search for a saddle point. Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03366 -0.01188 0.00764 0.01327 0.01577 Eigenvalues --- 0.01700 0.01745 0.01827 0.01879 0.01989 Eigenvalues --- 0.02005 0.02011 0.02036 0.02080 0.02133 Eigenvalues --- 0.02148 0.02152 0.02158 0.02165 0.02170 Eigenvalues --- 0.02178 0.02183 0.02205 0.02218 0.02274 Eigenvalues --- 0.02294 0.02819 0.05619 0.07137 0.10047 Eigenvalues --- 0.10600 0.10603 0.11551 0.15773 0.15993 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16043 Eigenvalues --- 0.16149 0.18336 0.19661 0.22000 0.22008 Eigenvalues --- 0.22010 0.22945 0.22997 0.24005 0.24047 Eigenvalues --- 0.24998 0.24999 0.25003 0.25003 0.25134 Eigenvalues --- 0.28475 0.30812 0.34439 0.34445 0.35032 Eigenvalues --- 0.35103 0.35448 0.35471 0.35479 0.35587 Eigenvalues --- 0.35624 0.35741 0.35789 0.35802 0.35897 Eigenvalues --- 0.35906 0.38463 0.39454 0.41480 0.42138 Eigenvalues --- 0.42318 0.42643 0.43060 0.43834 0.44855 Eigenvalues --- 0.44885 0.45621 0.45882 0.46550 0.47890 Eigenvalues --- 0.48594 0.51437 0.52661 0.54012 0.79587 Eigenvalues --- 0.80519 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 A25 1 0.77753 -0.22764 -0.21431 -0.20936 -0.15521 D22 D32 D68 D66 D33 1 0.14083 -0.13398 0.13268 0.13243 -0.12748 RFO step: Lambda0=5.521860510D-07 Lambda=-1.18890827D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08340343 RMS(Int)= 0.01617748 Iteration 2 RMS(Cart)= 0.01675299 RMS(Int)= 0.00104285 Iteration 3 RMS(Cart)= 0.00101943 RMS(Int)= 0.00012698 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00012697 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69876 0.00023 0.00000 0.00935 0.00935 2.70810 R2 2.05456 0.00002 0.00000 0.00072 0.00072 2.05528 R3 2.06496 -0.00003 0.00000 -0.00160 -0.00160 2.06336 R4 2.06492 -0.00002 0.00000 -0.00103 -0.00103 2.06389 R5 2.57519 0.00041 0.00000 0.01445 0.01445 2.58964 R6 2.64008 0.00022 0.00000 0.00753 0.00754 2.64762 R7 2.64247 0.00009 0.00000 0.00431 0.00431 2.64679 R8 2.62749 0.00007 0.00000 0.00426 0.00426 2.63175 R9 2.04262 -0.00014 0.00000 -0.00659 -0.00659 2.03603 R10 2.64343 -0.00019 0.00000 -0.00876 -0.00877 2.63467 R11 2.04620 0.00005 0.00000 0.00263 0.00263 2.04883 R12 2.77013 -0.00011 0.00000 -0.00336 -0.00336 2.76677 R13 2.65366 -0.00000 0.00000 -0.00061 -0.00061 2.65305 R14 2.61396 -0.00005 0.00000 0.00072 0.00072 2.61468 R15 2.04046 -0.00001 0.00000 0.00110 0.00110 2.04156 R16 4.13141 -0.00012 0.00000 -0.08717 -0.08717 4.04424 R17 2.68368 0.00000 0.00000 -0.00230 -0.00230 2.68139 R18 2.04914 0.00007 0.00000 0.00359 0.00359 2.05273 R19 2.69405 0.00002 0.00000 0.00259 0.00257 2.69662 R20 2.69498 0.00004 0.00000 0.00316 0.00312 2.69810 R21 2.59207 -0.00003 0.00000 -0.00222 -0.00220 2.58988 R22 2.04838 0.00000 0.00000 0.00002 0.00002 2.04840 R23 2.65709 -0.00007 0.00000 -0.00353 -0.00349 2.65360 R24 2.04188 0.00005 0.00000 0.00342 0.00342 2.04530 R25 2.65735 0.00005 0.00000 0.00100 0.00101 2.65837 R26 2.67597 -0.00010 0.00000 -0.00953 -0.00953 2.66644 R27 2.59266 -0.00002 0.00000 -0.00139 -0.00142 2.59125 R28 2.04216 -0.00004 0.00000 -0.00115 -0.00115 2.04102 R29 2.04435 -0.00001 0.00000 -0.00028 -0.00028 2.04407 R30 2.35944 -0.00004 0.00000 0.00058 0.00058 2.36002 R31 2.35942 0.00012 0.00000 0.00428 0.00428 2.36371 R32 2.61451 -0.00003 0.00000 -0.00186 -0.00186 2.61266 R33 2.04890 0.00001 0.00000 0.00060 0.00060 2.04950 R34 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R35 1.82467 -0.00001 0.00000 0.00077 0.00077 1.82544 A1 1.84625 0.00008 0.00000 0.00559 0.00559 1.85184 A2 1.93974 -0.00001 0.00000 -0.00045 -0.00046 1.93928 A3 1.93988 0.00004 0.00000 0.00337 0.00336 1.94324 A4 1.91129 -0.00005 0.00000 -0.00364 -0.00364 1.90765 A5 1.91135 -0.00006 0.00000 -0.00539 -0.00540 1.90595 A6 1.91408 -0.00000 0.00000 0.00042 0.00042 1.91450 A7 2.06485 0.00085 0.00000 0.05144 0.05144 2.11629 A8 2.17257 0.00044 0.00000 0.02796 0.02777 2.20033 A9 2.02727 -0.00027 0.00000 -0.01826 -0.01842 2.00885 A10 2.08334 -0.00017 0.00000 -0.00982 -0.00998 2.07336 A11 2.09028 0.00006 0.00000 0.00447 0.00447 2.09475 A12 2.11147 0.00006 0.00000 0.00611 0.00611 2.11758 A13 2.08143 -0.00012 0.00000 -0.01060 -0.01061 2.07082 A14 2.12665 -0.00002 0.00000 -0.00205 -0.00207 2.12458 A15 2.06076 0.00005 0.00000 0.00445 0.00446 2.06522 A16 2.09570 -0.00003 0.00000 -0.00245 -0.00245 2.09326 A17 2.15612 -0.00013 0.00000 -0.00898 -0.00915 2.14698 A18 2.04634 0.00006 0.00000 0.00326 0.00305 2.04939 A19 2.08068 0.00007 0.00000 0.00603 0.00585 2.08653 A20 2.15703 -0.00010 0.00000 -0.01221 -0.01248 2.14455 A21 1.98782 0.00003 0.00000 -0.00309 -0.00350 1.98432 A22 1.66807 0.00011 0.00000 -0.00117 -0.00111 1.66697 A23 2.06433 0.00006 0.00000 -0.00279 -0.00329 2.06104 A24 1.91577 -0.00008 0.00000 0.00310 0.00310 1.91888 A25 1.45845 0.00003 0.00000 0.04716 0.04714 1.50559 A26 2.19040 0.00006 0.00000 0.00190 0.00138 2.19178 A27 2.07334 -0.00008 0.00000 -0.00705 -0.00757 2.06577 A28 2.01914 0.00002 0.00000 0.00375 0.00322 2.02236 A29 2.08766 -0.00007 0.00000 -0.00344 -0.00345 2.08421 A30 2.16317 0.00008 0.00000 0.00493 0.00492 2.16809 A31 2.03236 -0.00002 0.00000 -0.00147 -0.00170 2.03066 A32 2.13280 0.00000 0.00000 0.00070 0.00056 2.13336 A33 2.06961 -0.00001 0.00000 -0.00061 -0.00063 2.06898 A34 2.08077 0.00000 0.00000 -0.00004 -0.00006 2.08071 A35 2.08895 0.00001 0.00000 -0.00122 -0.00126 2.08769 A36 2.10930 0.00000 0.00000 0.00144 0.00143 2.11073 A37 2.08493 -0.00001 0.00000 -0.00022 -0.00024 2.08470 A38 2.09101 0.00003 0.00000 0.00435 0.00433 2.09534 A39 2.09685 -0.00022 0.00000 -0.01521 -0.01520 2.08165 A40 2.09531 0.00019 0.00000 0.01087 0.01088 2.10619 A41 2.09677 -0.00003 0.00000 -0.00342 -0.00356 2.09321 A42 2.08132 0.00002 0.00000 0.00183 0.00183 2.08315 A43 2.10508 0.00002 0.00000 0.00170 0.00169 2.10677 A44 2.12442 0.00001 0.00000 0.00149 0.00133 2.12575 A45 2.08952 0.00003 0.00000 0.00402 0.00408 2.09360 A46 2.06922 -0.00003 0.00000 -0.00544 -0.00538 2.06384 A47 2.08092 -0.00038 0.00000 -0.03244 -0.03245 2.04847 A48 2.08055 0.00022 0.00000 0.00613 0.00612 2.08667 A49 2.12171 0.00016 0.00000 0.02632 0.02631 2.14802 A50 2.12454 -0.00000 0.00000 -0.00113 -0.00115 2.12339 A51 2.07965 -0.00001 0.00000 -0.00078 -0.00078 2.07887 A52 2.07899 0.00001 0.00000 0.00189 0.00189 2.08088 A53 2.09518 0.00007 0.00000 0.00508 0.00508 2.10026 A54 2.07692 -0.00004 0.00000 -0.00330 -0.00330 2.07361 A55 2.11109 -0.00003 0.00000 -0.00178 -0.00178 2.10931 A56 1.69509 -0.00042 0.00000 -0.00258 -0.00258 1.69250 D1 3.14062 0.00001 0.00000 0.01755 0.01755 -3.12501 D2 -1.06957 0.00000 0.00000 0.01628 0.01628 -1.05329 D3 1.06748 0.00002 0.00000 0.01887 0.01887 1.08635 D4 -0.00256 -0.00002 0.00000 -0.00408 -0.00397 -0.00653 D5 3.13520 0.00003 0.00000 -0.03911 -0.03922 3.09598 D6 -3.14074 0.00003 0.00000 -0.01718 -0.01755 3.12490 D7 0.00343 0.00003 0.00000 -0.01090 -0.01120 -0.00777 D8 0.00480 -0.00002 0.00000 0.01891 0.01889 0.02369 D9 -3.13422 -0.00002 0.00000 0.02520 0.02525 -3.10897 D10 -3.13690 -0.00004 0.00000 0.01557 0.01509 -3.12180 D11 0.00211 -0.00003 0.00000 0.01756 0.01715 0.01926 D12 0.00107 0.00001 0.00000 -0.01747 -0.01733 -0.01626 D13 3.14008 0.00002 0.00000 -0.01548 -0.01527 3.12480 D14 -0.00350 0.00001 0.00000 0.00209 0.00194 -0.00155 D15 -3.13168 -0.00000 0.00000 0.00650 0.00642 -3.12526 D16 3.13557 0.00002 0.00000 -0.00406 -0.00422 3.13135 D17 0.00739 0.00000 0.00000 0.00035 0.00026 0.00764 D18 3.12796 -0.00002 0.00000 0.01218 0.01211 3.14007 D19 -0.00360 0.00000 0.00000 -0.02378 -0.02376 -0.02735 D20 -0.02730 0.00000 0.00000 0.00774 0.00761 -0.01969 D21 3.12433 0.00002 0.00000 -0.02822 -0.02825 3.09607 D22 -0.40493 0.00000 0.00000 -0.16272 -0.16267 -0.56761 D23 -3.13423 0.00002 0.00000 -0.11440 -0.11443 3.03452 D24 1.65821 -0.00006 0.00000 -0.16537 -0.16532 1.49289 D25 2.72644 -0.00001 0.00000 -0.12611 -0.12610 2.60034 D26 -0.00286 0.00000 0.00000 -0.07779 -0.07786 -0.08072 D27 -1.49360 -0.00007 0.00000 -0.12875 -0.12875 -1.62235 D28 0.00963 -0.00001 0.00000 0.02527 0.02538 0.03501 D29 -3.13423 -0.00001 0.00000 0.01798 0.01805 -3.11618 D30 -3.12238 0.00001 0.00000 -0.00898 -0.00910 -3.13148 D31 0.01694 0.00001 0.00000 -0.01628 -0.01643 0.00051 D32 -2.93835 -0.00000 0.00000 0.01372 0.01375 -2.92460 D33 0.23121 0.00004 0.00000 0.07673 0.07661 0.30781 D34 -0.22582 -0.00003 0.00000 -0.03676 -0.03665 -0.26247 D35 2.94374 0.00001 0.00000 0.02625 0.02621 2.96995 D36 1.40304 -0.00002 0.00000 0.02053 0.02062 1.42367 D37 -1.71058 0.00002 0.00000 0.08354 0.08348 -1.62710 D38 -2.76551 0.00002 0.00000 -0.30785 -0.30775 -3.07326 D39 -0.51866 -0.00007 0.00000 -0.32112 -0.32130 -0.83995 D40 1.53696 -0.00000 0.00000 -0.30754 -0.30746 1.22950 D41 3.10055 0.00008 0.00000 0.09544 0.09553 -3.08711 D42 -0.04176 0.00005 0.00000 0.11996 0.12007 0.07831 D43 -0.06824 0.00004 0.00000 0.03401 0.03391 -0.03434 D44 3.07264 0.00001 0.00000 0.05853 0.05844 3.13108 D45 -3.13219 -0.00002 0.00000 -0.00949 -0.00953 3.14147 D46 0.00656 -0.00002 0.00000 0.01139 0.01136 0.01792 D47 0.01007 -0.00000 0.00000 -0.03221 -0.03217 -0.02211 D48 -3.13437 0.00001 0.00000 -0.01133 -0.01128 3.13753 D49 3.12976 0.00002 0.00000 0.01943 0.01939 -3.13404 D50 -0.02010 0.00003 0.00000 0.03048 0.03046 0.01037 D51 -0.01252 0.00000 0.00000 0.04324 0.04324 0.03072 D52 3.12081 0.00000 0.00000 0.05429 0.05432 -3.10806 D53 -0.00186 -0.00000 0.00000 0.00594 0.00596 0.00410 D54 3.13926 0.00000 0.00000 0.01941 0.01943 -3.12449 D55 -3.14059 -0.00001 0.00000 -0.01507 -0.01506 3.12753 D56 0.00053 -0.00000 0.00000 -0.00160 -0.00159 -0.00106 D57 -0.00446 0.00001 0.00000 0.01124 0.01124 0.00678 D58 -3.14136 0.00001 0.00000 0.00774 0.00777 -3.13360 D59 3.13760 -0.00000 0.00000 -0.00204 -0.00203 3.13557 D60 0.00070 0.00000 0.00000 -0.00553 -0.00550 -0.00481 D61 0.00202 -0.00001 0.00000 -0.00031 -0.00032 0.00171 D62 -3.13248 -0.00001 0.00000 -0.01867 -0.01868 3.13202 D63 3.13893 -0.00001 0.00000 0.00311 0.00314 -3.14112 D64 0.00443 -0.00001 0.00000 -0.01525 -0.01523 -0.01080 D65 0.00301 -0.00003 0.00000 -0.13934 -0.13934 -0.13634 D66 -3.13805 -0.00001 0.00000 -0.14676 -0.14676 2.99837 D67 -3.13388 -0.00003 0.00000 -0.14283 -0.14282 3.00648 D68 0.00824 -0.00001 0.00000 -0.15024 -0.15024 -0.14200 D69 0.00678 0.00000 0.00000 -0.02797 -0.02799 -0.02121 D70 -3.12664 -0.00000 0.00000 -0.03893 -0.03893 3.11761 D71 3.14119 0.00000 0.00000 -0.00936 -0.00937 3.13181 D72 0.00777 -0.00000 0.00000 -0.02033 -0.02031 -0.01254 D73 -0.00851 0.00000 0.00000 -0.00506 -0.00511 -0.01361 D74 3.13573 -0.00000 0.00000 -0.00708 -0.00721 3.12852 D75 3.13536 0.00000 0.00000 0.00224 0.00223 3.13759 D76 -0.00360 -0.00000 0.00000 0.00021 0.00014 -0.00346 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.452218 0.001800 NO RMS Displacement 0.082183 0.001200 NO Predicted change in Energy=-3.528988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127753 0.109477 -0.058283 2 8 0 -0.037584 0.068227 1.371349 3 6 0 1.174854 -0.008867 2.005375 4 6 0 2.429066 -0.063190 1.383299 5 6 0 3.587391 -0.119967 2.154377 6 6 0 3.541217 -0.122856 3.547815 7 6 0 4.740436 -0.183651 4.385551 8 6 0 5.885686 -0.862870 4.009391 9 6 0 6.978811 -1.172299 4.859501 10 6 0 8.127277 -1.821948 4.316101 11 6 0 9.214842 -2.147240 5.083998 12 6 0 9.212805 -1.842085 6.454665 13 6 0 8.096009 -1.213516 7.034843 14 6 0 7.008143 -0.900733 6.260902 15 1 0 6.155347 -0.438354 6.739407 16 1 0 8.102886 -0.992027 8.091925 17 7 0 10.340320 -2.171471 7.236446 18 8 0 11.232856 -2.857906 6.696209 19 8 0 10.411263 -1.767329 8.418049 20 1 0 10.081564 -2.625824 4.646764 21 1 0 8.141129 -2.048600 3.256187 22 1 0 6.012416 -1.120036 2.961651 23 1 0 4.538794 -0.071969 5.441022 24 6 0 2.277701 -0.032034 4.153043 25 6 0 1.116275 0.016050 3.404548 26 1 0 0.147347 0.073973 3.885522 27 1 0 2.211575 -0.007895 5.235304 28 1 0 4.543973 -0.145623 1.644697 29 1 0 2.522915 -0.053987 0.310015 30 1 0 -1.187275 0.185961 -0.291629 31 1 0 0.394104 0.980247 -0.460317 32 1 0 0.274396 -0.800789 -0.508295 33 8 0 5.105640 1.925051 4.374936 34 1 0 5.934133 1.903087 4.871154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433067 0.000000 3 C 2.443251 1.370379 0.000000 4 C 2.940289 2.470177 1.401062 0.000000 5 C 4.330220 3.713354 2.419686 1.392660 0.000000 6 C 5.149686 4.193010 2.826975 2.434249 1.394205 7 C 6.597943 5.654939 4.290590 3.790838 2.512310 8 C 7.324812 6.550674 5.190119 4.414076 3.045511 9 C 8.736750 7.933215 6.571569 5.832176 4.463947 10 C 9.539977 8.883090 7.547377 6.645612 5.308517 11 C 10.900454 10.212710 8.870849 8.005323 6.660384 12 C 11.553056 10.726560 9.368325 8.654613 7.287210 13 C 10.940430 9.993667 8.639972 8.085632 6.733679 14 C 9.585074 8.630694 7.275452 6.742435 5.401359 15 H 9.272866 8.211276 6.884826 6.535580 5.264813 16 H 11.635404 10.609314 9.274175 8.835193 7.510303 17 N 12.961340 12.129159 10.772499 10.064399 8.697019 18 O 13.545920 12.803875 11.457938 10.655710 9.304712 19 O 13.654357 12.735920 11.380941 10.775308 9.408114 20 H 11.569334 10.971938 9.651678 8.705057 7.393618 21 H 9.166101 8.655918 7.365733 6.330657 5.066570 22 H 6.952221 6.367380 5.054816 4.055677 2.744553 23 H 7.214703 6.125776 4.808716 4.573417 3.421915 24 C 4.851958 3.620555 2.414392 2.774052 2.391168 25 C 3.680697 2.338378 1.400621 2.411461 2.772696 26 H 3.953548 2.520972 2.144199 3.389126 3.855954 27 H 5.788635 4.471539 3.392232 3.858536 3.376024 28 H 4.978980 4.594684 3.391129 2.132594 1.084196 29 H 2.681120 2.774441 2.166460 1.077419 2.130525 30 H 1.087607 2.025129 3.300582 3.993168 5.373452 31 H 1.091883 2.091205 2.769035 2.937474 4.271321 32 H 1.092162 2.094178 2.785050 2.960538 4.304565 33 O 7.094938 6.238757 4.980556 4.479625 3.379062 34 H 8.016411 7.160778 5.875286 5.321359 4.120779 6 7 8 9 10 6 C 0.000000 7 C 1.464112 0.000000 8 C 2.501441 1.383630 0.000000 9 C 3.826082 2.492464 1.418928 0.000000 10 C 4.950669 3.762916 2.457363 1.426990 0.000000 11 C 6.216752 4.935972 3.726617 2.449641 1.370503 12 C 6.600942 5.199396 4.243577 2.825578 2.398381 13 C 5.839096 4.397641 3.763223 2.445802 2.786167 14 C 4.470516 3.028803 2.516078 1.427773 2.425562 15 H 4.137568 2.758167 2.775954 2.179637 3.416907 16 H 6.497170 5.069196 4.647553 3.427041 3.866033 17 N 8.001914 6.590731 5.654210 4.236503 3.680780 18 O 8.749525 7.392043 6.308042 4.930686 4.047560 19 O 8.580268 7.136341 6.382410 4.979865 4.695269 20 H 7.088630 5.878784 4.595612 3.432939 2.138877 21 H 4.995270 4.039581 2.657122 2.165526 1.083966 22 H 2.728512 2.126557 1.086257 2.130372 2.607653 23 H 2.140557 1.080348 2.118776 2.739084 4.147902 24 C 1.403931 2.478328 3.705196 4.888734 6.119471 25 C 2.433139 3.759892 4.887291 6.156167 7.305020 26 H 3.416305 4.627403 5.815629 7.012184 8.213355 27 H 2.151461 2.673594 3.966476 4.921748 6.255498 28 H 2.151255 2.748149 2.811834 4.161425 4.773524 29 H 3.394853 4.641573 5.064375 6.465558 7.112192 30 H 6.098799 7.559788 8.344196 9.750076 10.584128 31 H 5.214047 6.612692 7.316614 8.734546 9.511490 32 H 5.252023 6.654029 7.204159 8.596536 9.272826 33 O 2.706561 2.140119 2.917978 3.652007 4.813913 34 H 3.403192 2.452590 2.897499 3.247998 4.358194 11 12 13 14 15 11 C 0.000000 12 C 1.404226 0.000000 13 C 2.435041 1.406747 0.000000 14 C 2.794352 2.405041 1.371230 0.000000 15 H 3.875717 3.376328 2.110529 1.081676 0.000000 16 H 3.408605 2.152938 1.080059 2.135285 2.434906 17 N 2.429058 1.411017 2.448521 3.697278 4.556835 18 O 2.678927 2.273949 3.557878 4.676346 5.624696 19 O 3.562534 2.301471 2.753247 4.121346 4.764120 20 H 1.082324 2.153485 3.411740 3.876506 4.957758 21 H 2.122142 3.379556 3.870097 3.410216 4.320769 22 H 3.976813 4.792180 4.576134 3.453205 3.841427 23 H 5.128318 5.099722 4.061672 2.730703 2.105536 24 C 7.311956 7.527909 6.599499 5.251171 4.678729 25 C 8.549103 8.849275 7.962887 6.611608 6.059704 26 H 9.412205 9.615316 8.646218 7.325504 6.671071 27 H 7.324304 7.339503 6.270441 4.985587 4.242753 28 H 6.136145 6.914605 6.543014 5.286934 5.351475 29 H 8.482600 9.257896 8.810630 7.499820 7.394550 30 H 11.939231 12.561335 11.908615 10.549003 10.185251 31 H 10.877777 11.556471 10.968563 9.615529 9.329543 32 H 10.631004 11.378148 10.874140 9.548580 9.340563 33 O 5.828539 5.948562 5.086061 3.893770 3.504039 34 H 5.216657 5.223362 4.366747 3.308520 3.003607 16 17 18 19 20 16 H 0.000000 17 N 2.670027 0.000000 18 O 3.902082 1.248867 0.000000 19 O 2.456838 1.250819 2.197523 0.000000 20 H 4.295765 2.641940 2.362109 3.881792 0.000000 21 H 4.949968 4.549066 4.695477 5.646012 2.456050 22 H 5.541315 6.173342 6.649820 7.038546 4.654565 23 H 4.536138 6.425665 7.358492 6.798737 6.154294 24 C 7.097123 8.893278 9.728723 9.346462 8.238434 25 C 8.473515 10.225052 11.019975 10.710389 9.428627 26 H 9.062052 10.962090 11.806116 11.370231 10.322648 27 H 6.620902 8.646509 9.572894 8.969969 8.314846 28 H 7.412760 8.304779 8.809960 9.106773 6.769691 29 H 9.621544 10.656970 11.158337 11.441232 9.085973 30 H 12.568959 13.968352 14.572394 14.635571 12.620642 31 H 11.681440 12.965366 13.543479 13.664481 11.529654 32 H 11.631235 12.774295 13.274956 13.541414 11.228799 33 O 5.595430 7.236823 8.112198 7.624308 6.748643 34 H 4.843402 6.450668 7.353526 6.789486 6.145126 21 22 23 24 25 21 H 0.000000 22 H 2.341026 0.000000 23 H 4.653751 3.068761 0.000000 24 C 6.265036 4.068324 2.602504 0.000000 25 C 7.323480 5.045695 3.983542 1.382558 0.000000 26 H 8.294693 6.056255 4.661082 2.149701 1.083288 27 H 6.575788 4.566481 2.337172 1.084548 2.133524 28 H 4.376956 2.200039 3.797043 3.382409 3.856466 29 H 6.650017 4.510459 5.512833 3.850906 3.399952 30 H 10.227384 8.007810 8.106645 5.639920 4.358548 31 H 9.110582 6.905540 7.287758 5.084854 4.048258 32 H 8.809872 6.713219 7.355994 5.131500 4.084890 33 O 5.124031 3.477380 2.333655 3.446253 4.527800 34 H 4.805703 3.576535 2.484466 4.198794 5.378066 26 27 28 29 30 26 H 0.000000 27 H 2.467722 0.000000 28 H 4.939620 4.283866 0.000000 29 H 4.294642 4.935335 2.423726 0.000000 30 H 4.386611 6.491283 6.058591 3.766307 0.000000 31 H 4.446183 6.059681 4.787492 2.488954 1.777669 32 H 4.481850 6.113123 4.826376 2.506628 1.776824 33 O 5.315138 3.584986 3.472372 5.206788 8.025089 34 H 6.148497 4.200226 4.066913 6.022502 8.961992 31 32 33 34 31 H 0.000000 32 H 1.785700 0.000000 33 O 6.816957 7.390336 0.000000 34 H 7.743910 8.263295 0.965979 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -7.072883 1.114385 -0.097898 2 8 0 -6.278383 0.018139 -0.567680 3 6 0 -4.925108 -0.021474 -0.355509 4 6 0 -4.165082 0.951712 0.306492 5 6 0 -2.793547 0.773025 0.469170 6 6 0 -2.139879 -0.361124 -0.010656 7 6 0 -0.699926 -0.576829 0.143060 8 6 0 0.218384 0.458126 0.146294 9 6 0 1.625952 0.313243 0.040852 10 6 0 2.457858 1.469544 0.125715 11 6 0 3.823157 1.396268 0.031554 12 6 0 4.439617 0.149186 -0.159795 13 6 0 3.657008 -1.015289 -0.262067 14 6 0 2.291016 -0.931299 -0.176727 15 1 0 1.714632 -1.840594 -0.281548 16 1 0 4.142396 -1.967435 -0.418085 17 7 0 5.846346 0.080974 -0.245986 18 8 0 6.471503 1.160932 -0.296364 19 8 0 6.410181 -1.035453 -0.261183 20 1 0 4.435103 2.285122 0.114528 21 1 0 1.989604 2.433827 0.286576 22 1 0 -0.142367 1.467483 0.322392 23 1 0 -0.368705 -1.549721 -0.189995 24 6 0 -2.923599 -1.341516 -0.639653 25 6 0 -4.284753 -1.177924 -0.818442 26 1 0 -4.874976 -1.937680 -1.316359 27 1 0 -2.446836 -2.245781 -1.001931 28 1 0 -2.234605 1.536033 0.999156 29 1 0 -4.620836 1.842756 0.705439 30 1 0 -8.098071 0.887093 -0.381122 31 1 0 -7.010838 1.208063 0.988188 32 1 0 -6.770654 2.053636 -0.566173 33 8 0 -0.829297 -1.444054 2.095314 34 1 0 0.120411 -1.536349 2.245812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225993 0.0984143 0.0954132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4306253661 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.58D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.015150 0.000177 -0.000640 Ang= 1.74 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= 22358700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2204 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2142 1901. Error on total polarization charges = 0.02563 SCF Done: E(RB3LYP) = -935.950584350 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.005528655 -0.000546873 0.002724219 2 8 0.000572681 -0.001176782 0.000823179 3 6 -0.000341196 0.003729598 -0.001774907 4 6 -0.003777241 -0.000498032 0.000666444 5 6 -0.001648997 -0.001356606 -0.002724886 6 6 -0.001202362 0.003431072 0.000765077 7 6 -0.001410883 0.001124014 0.002627719 8 6 0.003814848 0.001488835 -0.001484974 9 6 -0.001388401 -0.002895353 -0.000087882 10 6 0.000167267 0.001222423 -0.000469287 11 6 -0.001366580 -0.000880376 -0.002593668 12 6 -0.001098842 0.001540693 0.001850056 13 6 0.000823346 -0.000368202 -0.001283713 14 6 0.000074659 0.001175167 -0.000171085 15 1 -0.000172563 0.000788056 -0.000444463 16 1 -0.000009822 -0.000069864 0.000609749 17 7 -0.004032956 0.001732226 -0.004252320 18 8 0.006106654 -0.000114303 0.007717122 19 8 0.002339937 -0.003604127 -0.002175361 20 1 -0.001547035 0.000503798 0.000592174 21 1 -0.000148208 0.000031419 -0.000044979 22 1 -0.000130693 -0.000459429 0.001069735 23 1 -0.000123739 -0.000203549 0.000246519 24 6 0.000957306 -0.001298899 0.000324697 25 6 -0.001059271 -0.001253740 -0.001319564 26 1 -0.000008529 0.000214582 0.000007120 27 1 -0.000246584 0.000083959 -0.000110695 28 1 -0.000989919 -0.000176534 0.000111763 29 1 -0.001441938 -0.000059918 -0.003500007 30 1 0.000039581 -0.000002545 0.001387682 31 1 0.000767012 0.000364228 0.000005170 32 1 0.000840315 -0.000373966 0.000320487 33 8 0.000037091 -0.002358908 0.000895957 34 1 0.000076406 0.000267939 -0.000307077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007717122 RMS 0.001868080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017463115 RMS 0.002511767 Search for a saddle point. Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03284 -0.01083 0.00130 0.01326 0.01606 Eigenvalues --- 0.01712 0.01748 0.01827 0.01880 0.01987 Eigenvalues --- 0.02005 0.02010 0.02038 0.02079 0.02133 Eigenvalues --- 0.02148 0.02153 0.02157 0.02165 0.02172 Eigenvalues --- 0.02182 0.02188 0.02216 0.02262 0.02289 Eigenvalues --- 0.02356 0.02752 0.05615 0.07132 0.10046 Eigenvalues --- 0.10603 0.10642 0.11534 0.15744 0.15964 Eigenvalues --- 0.15985 0.15991 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16040 Eigenvalues --- 0.16142 0.18358 0.19700 0.21996 0.22004 Eigenvalues --- 0.22013 0.22940 0.22991 0.24010 0.24042 Eigenvalues --- 0.24990 0.24994 0.25003 0.25016 0.25128 Eigenvalues --- 0.30436 0.30768 0.34439 0.34447 0.35069 Eigenvalues --- 0.35107 0.35448 0.35474 0.35479 0.35587 Eigenvalues --- 0.35626 0.35741 0.35789 0.35804 0.35897 Eigenvalues --- 0.36006 0.38474 0.39454 0.41512 0.42269 Eigenvalues --- 0.42347 0.42644 0.43076 0.43838 0.44857 Eigenvalues --- 0.45023 0.45671 0.45913 0.46551 0.47889 Eigenvalues --- 0.48592 0.51442 0.52960 0.54012 0.79615 Eigenvalues --- 0.80521 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 D26 1 0.77034 -0.20965 -0.19457 -0.19254 -0.16686 A25 D68 D66 D32 D23 1 -0.15853 0.15644 0.15603 -0.14318 -0.13786 RFO step: Lambda0=1.480794366D-09 Lambda=-1.10415758D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13860084 RMS(Int)= 0.00910794 Iteration 2 RMS(Cart)= 0.02156671 RMS(Int)= 0.00018796 Iteration 3 RMS(Cart)= 0.00021440 RMS(Int)= 0.00012546 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70810 -0.00490 0.00000 -0.01323 -0.01323 2.69487 R2 2.05528 -0.00034 0.00000 -0.00106 -0.00106 2.05421 R3 2.06336 0.00065 0.00000 0.00203 0.00203 2.06539 R4 2.06389 0.00049 0.00000 0.00154 0.00154 2.06543 R5 2.58964 -0.00939 0.00000 -0.02093 -0.02093 2.56871 R6 2.64762 -0.00550 0.00000 -0.01495 -0.01493 2.63270 R7 2.64679 -0.00143 0.00000 -0.00343 -0.00340 2.64339 R8 2.63175 -0.00122 0.00000 -0.00322 -0.00323 2.62852 R9 2.03603 0.00336 0.00000 0.01119 0.01119 2.04722 R10 2.63467 0.00335 0.00000 0.00741 0.00737 2.64204 R11 2.04883 -0.00092 0.00000 -0.00216 -0.00216 2.04667 R12 2.76677 0.00301 0.00000 0.00918 0.00918 2.77595 R13 2.65305 0.00022 0.00000 0.00158 0.00156 2.65461 R14 2.61468 0.00311 0.00000 0.00743 0.00743 2.62211 R15 2.04156 0.00024 0.00000 -0.00004 -0.00004 2.04152 R16 4.04424 -0.00204 0.00000 -0.02005 -0.02005 4.02419 R17 2.68139 -0.00044 0.00000 0.00156 0.00156 2.68295 R18 2.05273 -0.00094 0.00000 -0.00098 -0.00098 2.05175 R19 2.69662 -0.00009 0.00000 -0.00164 -0.00167 2.69495 R20 2.69810 -0.00079 0.00000 -0.00398 -0.00400 2.69410 R21 2.58988 0.00100 0.00000 0.00428 0.00427 2.59414 R22 2.04840 0.00004 0.00000 0.00022 0.00022 2.04862 R23 2.65360 0.00280 0.00000 0.00972 0.00974 2.66334 R24 2.04530 -0.00170 0.00000 -0.00730 -0.00730 2.03799 R25 2.65837 -0.00002 0.00000 0.00187 0.00190 2.66027 R26 2.66644 0.00470 0.00000 0.02182 0.02182 2.68826 R27 2.59125 0.00051 0.00000 0.00210 0.00211 2.59336 R28 2.04102 0.00058 0.00000 0.00070 0.00070 2.04172 R29 2.04407 0.00028 0.00000 0.00086 0.00086 2.04494 R30 2.36002 0.00109 0.00000 -0.00050 -0.00050 2.35952 R31 2.36371 -0.00309 0.00000 -0.00739 -0.00739 2.35632 R32 2.61266 0.00068 0.00000 0.00249 0.00250 2.61515 R33 2.04950 -0.00009 0.00000 0.00004 0.00004 2.04954 R34 2.04712 0.00002 0.00000 0.00005 0.00005 2.04717 R35 1.82544 -0.00010 0.00000 -0.00156 -0.00156 1.82388 A1 1.85184 -0.00165 0.00000 -0.01079 -0.01080 1.84103 A2 1.93928 -0.00008 0.00000 -0.00285 -0.00287 1.93642 A3 1.94324 -0.00063 0.00000 -0.00233 -0.00234 1.94090 A4 1.90765 0.00103 0.00000 0.00797 0.00795 1.91560 A5 1.90595 0.00121 0.00000 0.00730 0.00728 1.91323 A6 1.91450 0.00013 0.00000 0.00086 0.00085 1.91535 A7 2.11629 -0.01746 0.00000 -0.07262 -0.07262 2.04367 A8 2.20033 -0.00929 0.00000 -0.03870 -0.03890 2.16144 A9 2.00885 0.00548 0.00000 0.02347 0.02328 2.03213 A10 2.07336 0.00384 0.00000 0.01632 0.01624 2.08960 A11 2.09475 -0.00131 0.00000 -0.00812 -0.00809 2.08665 A12 2.11758 -0.00111 0.00000 -0.00662 -0.00663 2.11095 A13 2.07082 0.00243 0.00000 0.01471 0.01469 2.08551 A14 2.12458 0.00030 0.00000 0.00117 0.00115 2.12572 A15 2.06522 -0.00052 0.00000 0.00082 0.00083 2.06605 A16 2.09326 0.00022 0.00000 -0.00199 -0.00198 2.09127 A17 2.14698 0.00097 0.00000 -0.00414 -0.00412 2.14286 A18 2.04939 -0.00075 0.00000 0.00165 0.00161 2.05099 A19 2.08653 -0.00021 0.00000 0.00240 0.00242 2.08895 A20 2.14455 -0.00004 0.00000 -0.00959 -0.00956 2.13499 A21 1.98432 0.00006 0.00000 0.00780 0.00781 1.99213 A22 1.66697 0.00074 0.00000 0.02556 0.02549 1.69245 A23 2.06104 0.00005 0.00000 0.00953 0.00936 2.07040 A24 1.91888 -0.00069 0.00000 -0.02554 -0.02548 1.89340 A25 1.50559 -0.00018 0.00000 -0.01443 -0.01445 1.49114 A26 2.19178 0.00017 0.00000 0.00722 0.00672 2.19850 A27 2.06577 0.00028 0.00000 -0.00861 -0.00910 2.05667 A28 2.02236 -0.00041 0.00000 -0.00307 -0.00358 2.01878 A29 2.08421 0.00092 0.00000 0.00180 0.00185 2.08606 A30 2.16809 -0.00077 0.00000 0.00107 0.00112 2.16921 A31 2.03066 -0.00015 0.00000 -0.00272 -0.00286 2.02780 A32 2.13336 0.00018 0.00000 0.00156 0.00140 2.13476 A33 2.06898 -0.00024 0.00000 -0.00315 -0.00314 2.06584 A34 2.08071 0.00007 0.00000 0.00131 0.00132 2.08203 A35 2.08769 0.00050 0.00000 0.00527 0.00521 2.09290 A36 2.11073 -0.00042 0.00000 -0.00427 -0.00423 2.10649 A37 2.08470 -0.00008 0.00000 -0.00100 -0.00097 2.08372 A38 2.09534 -0.00220 0.00000 -0.01476 -0.01478 2.08056 A39 2.08165 0.00628 0.00000 0.03315 0.03316 2.11481 A40 2.10619 -0.00408 0.00000 -0.01839 -0.01838 2.08781 A41 2.09321 0.00153 0.00000 0.00987 0.00984 2.10305 A42 2.08315 -0.00083 0.00000 -0.00563 -0.00562 2.07753 A43 2.10677 -0.00070 0.00000 -0.00429 -0.00428 2.10249 A44 2.12575 0.00014 0.00000 0.00017 0.00008 2.12582 A45 2.09360 -0.00058 0.00000 -0.00262 -0.00259 2.09101 A46 2.06384 0.00043 0.00000 0.00244 0.00247 2.06630 A47 2.04847 0.01264 0.00000 0.07398 0.07397 2.12245 A48 2.08667 -0.00220 0.00000 0.00001 -0.00000 2.08666 A49 2.14802 -0.01043 0.00000 -0.07405 -0.07406 2.07396 A50 2.12339 -0.00062 0.00000 -0.00421 -0.00421 2.11918 A51 2.07887 0.00057 0.00000 0.00417 0.00417 2.08305 A52 2.08088 0.00004 0.00000 0.00004 0.00004 2.08092 A53 2.10026 -0.00144 0.00000 -0.00654 -0.00648 2.09378 A54 2.07361 0.00072 0.00000 0.00303 0.00300 2.07662 A55 2.10931 0.00072 0.00000 0.00350 0.00347 2.11278 A56 1.69250 0.00054 0.00000 -0.09060 -0.09060 1.60190 D1 -3.12501 -0.00009 0.00000 0.04515 0.04515 -3.07986 D2 -1.05329 0.00011 0.00000 0.04672 0.04672 -1.00657 D3 1.08635 -0.00022 0.00000 0.04415 0.04415 1.13050 D4 -0.00653 -0.00035 0.00000 -0.05430 -0.05411 -0.06063 D5 3.09598 0.00087 0.00000 -0.02047 -0.02066 3.07532 D6 3.12490 0.00079 0.00000 0.02202 0.02152 -3.13677 D7 -0.00777 0.00064 0.00000 0.02576 0.02534 0.01757 D8 0.02369 -0.00048 0.00000 -0.01303 -0.01305 0.01064 D9 -3.10897 -0.00064 0.00000 -0.00929 -0.00924 -3.11821 D10 -3.12180 -0.00040 0.00000 -0.02295 -0.02361 3.13777 D11 0.01926 -0.00050 0.00000 -0.02060 -0.02115 -0.00189 D12 -0.01626 0.00040 0.00000 0.00691 0.00704 -0.00922 D13 3.12480 0.00030 0.00000 0.00927 0.00951 3.13431 D14 -0.00155 0.00008 0.00000 0.01069 0.01057 0.00902 D15 -3.12526 -0.00005 0.00000 0.01096 0.01094 -3.11432 D16 3.13135 0.00022 0.00000 0.00695 0.00670 3.13805 D17 0.00764 0.00008 0.00000 0.00721 0.00707 0.01472 D18 3.14007 -0.00030 0.00000 0.00218 0.00222 -3.14090 D19 -0.02735 0.00045 0.00000 -0.00174 -0.00170 -0.02906 D20 -0.01969 -0.00017 0.00000 0.00194 0.00187 -0.01782 D21 3.09607 0.00057 0.00000 -0.00198 -0.00205 3.09402 D22 -0.56761 0.00086 0.00000 -0.21548 -0.21547 -0.78308 D23 3.03452 0.00068 0.00000 -0.23635 -0.23631 2.79821 D24 1.49289 0.00055 0.00000 -0.23235 -0.23241 1.26047 D25 2.60034 0.00011 0.00000 -0.21147 -0.21145 2.38889 D26 -0.08072 -0.00008 0.00000 -0.23234 -0.23229 -0.31301 D27 -1.62235 -0.00020 0.00000 -0.22834 -0.22840 -1.85075 D28 0.03501 -0.00055 0.00000 -0.00463 -0.00457 0.03044 D29 -3.11618 -0.00037 0.00000 -0.00430 -0.00434 -3.12052 D30 -3.13148 0.00019 0.00000 -0.00850 -0.00847 -3.13995 D31 0.00051 0.00037 0.00000 -0.00818 -0.00823 -0.00772 D32 -2.92460 0.00006 0.00000 -0.03566 -0.03558 -2.96018 D33 0.30781 -0.00050 0.00000 0.02613 0.02611 0.33392 D34 -0.26247 0.00026 0.00000 -0.01465 -0.01454 -0.27701 D35 2.96995 -0.00030 0.00000 0.04713 0.04715 3.01710 D36 1.42367 -0.00034 0.00000 -0.04286 -0.04290 1.38077 D37 -1.62710 -0.00090 0.00000 0.01893 0.01879 -1.60832 D38 -3.07326 0.00015 0.00000 0.16489 0.16492 -2.90834 D39 -0.83995 0.00023 0.00000 0.15730 0.15706 -0.68289 D40 1.22950 0.00012 0.00000 0.15891 0.15913 1.38863 D41 -3.08711 -0.00056 0.00000 0.18151 0.18155 -2.90556 D42 0.07831 -0.00114 0.00000 0.17420 0.17425 0.25256 D43 -0.03434 0.00002 0.00000 0.12082 0.12077 0.08643 D44 3.13108 -0.00056 0.00000 0.11351 0.11347 -3.03864 D45 3.14147 0.00002 0.00000 -0.04132 -0.04129 3.10018 D46 0.01792 -0.00028 0.00000 -0.02329 -0.02330 -0.00538 D47 -0.02211 0.00054 0.00000 -0.03453 -0.03452 -0.05663 D48 3.13753 0.00024 0.00000 -0.01650 -0.01653 3.12100 D49 -3.13404 0.00000 0.00000 0.03110 0.03112 -3.10292 D50 0.01037 -0.00005 0.00000 0.03906 0.03906 0.04943 D51 0.03072 -0.00057 0.00000 0.02394 0.02398 0.05470 D52 -3.10806 -0.00062 0.00000 0.03190 0.03192 -3.07614 D53 0.00410 -0.00027 0.00000 0.02003 0.02000 0.02410 D54 -3.12449 -0.00033 0.00000 0.01979 0.01977 -3.10473 D55 3.12753 0.00003 0.00000 0.00184 0.00181 3.12934 D56 -0.00106 -0.00003 0.00000 0.00160 0.00158 0.00051 D57 0.00678 -0.00002 0.00000 0.00626 0.00624 0.01302 D58 -3.13360 0.00002 0.00000 0.00330 0.00326 -3.13033 D59 3.13557 0.00004 0.00000 0.00647 0.00645 -3.14116 D60 -0.00481 0.00008 0.00000 0.00351 0.00347 -0.00134 D61 0.00171 -0.00001 0.00000 -0.01641 -0.01639 -0.01469 D62 3.13202 0.00009 0.00000 -0.02153 -0.02148 3.11054 D63 -3.14112 -0.00005 0.00000 -0.01337 -0.01343 3.12864 D64 -0.01080 0.00006 0.00000 -0.01849 -0.01851 -0.02932 D65 -0.13634 0.00030 0.00000 0.11545 0.11546 -0.02088 D66 2.99837 0.00129 0.00000 0.10574 0.10575 3.10412 D67 3.00648 0.00033 0.00000 0.11247 0.11247 3.11894 D68 -0.14200 0.00133 0.00000 0.10276 0.10275 -0.03925 D69 -0.02121 0.00032 0.00000 0.00048 0.00052 -0.02070 D70 3.11761 0.00037 0.00000 -0.00735 -0.00732 3.11029 D71 3.13181 0.00021 0.00000 0.00567 0.00569 3.13750 D72 -0.01254 0.00026 0.00000 -0.00216 -0.00216 -0.01470 D73 -0.01361 0.00007 0.00000 0.00183 0.00175 -0.01187 D74 3.12852 0.00017 0.00000 -0.00057 -0.00077 3.12775 D75 3.13759 -0.00011 0.00000 0.00148 0.00149 3.13908 D76 -0.00346 -0.00001 0.00000 -0.00092 -0.00102 -0.00448 Item Value Threshold Converged? Maximum Force 0.017463 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.752376 0.001800 NO RMS Displacement 0.149498 0.001200 NO Predicted change in Energy=-5.780124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017438 0.182762 -0.029956 2 8 0 -0.061004 0.037852 1.388057 3 6 0 1.129408 -0.004417 2.042918 4 6 0 2.367380 0.015172 1.404214 5 6 0 3.531883 -0.037713 2.163084 6 6 0 3.498750 -0.121248 3.558300 7 6 0 4.714627 -0.177408 4.380710 8 6 0 5.790449 -0.992850 4.059790 9 6 0 6.906594 -1.267131 4.893274 10 6 0 8.066308 -1.881424 4.335161 11 6 0 9.194619 -2.128767 5.076921 12 6 0 9.221536 -1.798651 6.446828 13 6 0 8.077490 -1.231322 7.039333 14 6 0 6.954288 -0.985677 6.290057 15 1 0 6.084193 -0.576114 6.786248 16 1 0 8.091145 -1.006174 8.095957 17 7 0 10.381146 -2.030758 7.237472 18 8 0 11.407576 -2.553774 6.755903 19 8 0 10.385997 -1.690308 8.436995 20 1 0 10.069293 -2.563902 4.620112 21 1 0 8.060645 -2.128803 3.279697 22 1 0 5.865930 -1.354171 3.038725 23 1 0 4.561290 0.093890 5.415113 24 6 0 2.238614 -0.114309 4.179071 25 6 0 1.070194 -0.064040 3.439213 26 1 0 0.101253 -0.071797 3.923635 27 1 0 2.178811 -0.157918 5.261113 28 1 0 4.483948 0.004603 1.648514 29 1 0 2.436588 0.082843 0.325207 30 1 0 -1.054776 0.258703 -0.345910 31 1 0 0.522505 1.089695 -0.313668 32 1 0 0.447315 -0.686539 -0.502100 33 8 0 5.301986 1.851852 4.112520 34 1 0 6.180018 1.676851 4.473013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426064 0.000000 3 C 2.376362 1.359304 0.000000 4 C 2.787883 2.428544 1.393163 0.000000 5 C 4.178004 3.676304 2.405709 1.390952 0.000000 6 C 5.033049 4.172184 2.814928 2.436944 1.398107 7 C 6.478900 5.639943 4.283573 3.795548 2.517194 8 C 7.199975 6.514599 5.173981 4.448099 3.100145 9 C 8.618736 7.908031 6.564668 5.867052 4.511550 10 C 9.416053 8.855633 7.543084 6.683210 5.355203 11 C 10.783568 10.196494 8.875002 8.043409 6.702949 12 C 11.455713 10.729839 9.385960 8.700423 7.336451 13 C 10.839850 9.989134 8.645537 8.118723 6.772374 14 C 9.482235 8.619253 7.275320 6.775904 5.444575 15 H 9.179675 8.202491 6.883017 6.567389 5.308277 16 H 11.540934 10.608650 9.279472 8.864765 7.544785 17 N 12.878111 12.146328 10.802042 10.120927 8.754088 18 O 13.567147 12.925116 11.591040 10.815045 9.457859 19 O 13.543601 12.720609 11.375891 10.801245 9.437792 20 H 11.441566 10.947064 9.649583 8.735736 7.426732 21 H 9.030646 8.615908 7.354230 6.366108 5.111670 22 H 6.811240 6.308009 5.024750 4.097143 2.819147 23 H 7.114874 6.130736 4.812399 4.572390 3.413604 24 C 4.784760 3.619551 2.409474 2.780859 2.396375 25 C 3.644035 2.344618 1.398822 2.414578 2.772924 26 H 3.963556 2.543130 2.144468 3.389746 3.856153 27 H 5.738901 4.478355 3.388450 3.865383 3.382755 28 H 4.807440 4.552530 3.377658 2.130646 1.083052 29 H 2.481606 2.714708 2.160293 1.083340 2.142894 30 H 1.087044 2.010721 3.247520 3.851415 5.236445 31 H 1.092958 2.083920 2.668128 2.740307 4.057302 32 H 1.092978 2.087061 2.721701 2.795189 4.127801 33 O 6.945663 6.282909 5.013920 4.395478 3.240991 34 H 7.804967 7.152177 5.851555 5.168648 3.910003 6 7 8 9 10 6 C 0.000000 7 C 1.468968 0.000000 8 C 2.502611 1.387562 0.000000 9 C 3.835180 2.500988 1.419756 0.000000 10 C 4.956240 3.760254 2.458644 1.426107 0.000000 11 C 6.227299 4.935872 3.730045 2.451774 1.372760 12 C 6.626277 5.216273 4.256715 2.838133 2.408431 13 C 5.857876 4.414505 3.763656 2.444964 2.781241 14 C 4.488928 3.052046 2.515684 1.425655 2.420861 15 H 4.160657 2.796657 2.773721 2.176511 3.411808 16 H 6.516404 5.088299 4.645862 3.424681 3.861381 17 N 8.034296 6.611008 5.678857 4.260387 3.715398 18 O 8.870816 7.488940 6.423210 5.038221 4.180445 19 O 8.584742 7.134897 6.384782 4.984304 4.716198 20 H 7.089854 5.867292 4.592458 3.429125 2.135163 21 H 4.991872 4.026911 2.655697 2.162855 1.084082 22 H 2.719118 2.123958 1.085737 2.128359 2.607758 23 H 2.150123 1.080326 2.128083 2.761367 4.165730 24 C 1.404759 2.485011 3.660818 4.860980 6.091722 25 C 2.432147 3.765788 4.850629 6.133945 7.283626 26 H 3.417440 4.637163 5.764878 6.977226 8.178398 27 H 2.154798 2.684371 3.896693 4.870071 6.204069 28 H 2.152611 2.747951 2.918237 4.244407 4.858855 29 H 3.409213 4.658787 5.133478 6.532275 7.185528 30 H 6.010143 7.471087 8.236120 9.651976 10.473144 31 H 5.031556 6.420017 7.156490 8.568749 9.346021 32 H 5.110544 6.504691 7.032335 8.436198 9.103620 33 O 2.729825 2.129510 2.886816 3.593383 4.650634 34 H 3.355453 2.365200 2.729436 3.061301 4.029692 11 12 13 14 15 11 C 0.000000 12 C 1.409378 0.000000 13 C 2.429907 1.407752 0.000000 14 C 2.792389 2.413694 1.372348 0.000000 15 H 3.873923 3.384187 2.113429 1.082133 0.000000 16 H 3.404769 2.150681 1.080432 2.134044 2.434779 17 N 2.466868 1.422564 2.446465 3.705826 4.558881 18 O 2.810124 2.333347 3.594258 4.744230 5.678949 19 O 3.591898 2.308349 2.737396 4.108830 4.740455 20 H 1.078458 2.154343 3.405243 3.870758 4.952218 21 H 2.125067 3.389305 3.865310 3.404854 4.314291 22 H 3.979247 4.803417 4.572850 3.448401 3.833659 23 H 5.149982 5.134592 4.093646 2.767206 2.155957 24 C 7.297272 7.532657 6.597067 5.239573 4.668952 25 C 8.541162 8.859965 7.964019 6.602975 6.050210 26 H 9.394173 9.619152 8.641320 7.307476 6.651650 27 H 7.289700 7.327885 6.253692 4.954703 4.213423 28 H 6.204487 6.979991 6.595603 5.350434 5.412423 29 H 8.552250 9.330047 8.867147 7.558490 7.448778 30 H 11.838800 12.489058 11.838930 10.475191 10.125684 31 H 10.706189 11.389468 10.794977 9.449030 9.171482 32 H 10.474770 11.247726 10.741954 9.410822 9.214478 33 O 5.650485 5.842776 5.076969 3.939966 3.695360 34 H 4.892366 5.022538 4.317854 3.315146 3.230493 16 17 18 19 20 16 H 0.000000 17 N 2.651579 0.000000 18 O 3.897374 1.248605 0.000000 19 O 2.418820 1.246910 2.148317 0.000000 20 H 4.291979 2.689251 2.520458 3.928367 0.000000 21 H 4.945462 4.588935 4.844229 5.674264 2.453709 22 H 5.536089 6.202775 6.779845 7.048781 4.651074 23 H 4.566940 6.458006 7.461868 6.800173 6.167170 24 C 7.098559 8.906594 9.831629 9.327033 8.216724 25 C 8.477419 10.246393 11.138252 10.696109 9.414223 26 H 9.061992 10.977032 11.917000 11.347509 10.298421 27 H 6.611473 8.642443 9.651146 8.932656 8.274016 28 H 7.456746 8.375923 8.975931 9.153709 6.828154 29 H 9.671842 10.740704 11.348314 11.495141 9.149297 30 H 12.510512 13.911493 14.616976 14.554359 12.504934 31 H 11.506466 12.804286 13.481041 13.475570 11.350423 32 H 11.508992 12.664474 13.277518 13.404939 11.060922 33 O 5.640522 7.116028 7.979677 7.556134 6.517956 34 H 4.896606 6.248045 7.101910 6.688884 5.756047 21 22 23 24 25 21 H 0.000000 22 H 2.339849 0.000000 23 H 4.663245 3.073466 0.000000 24 C 6.226003 3.999384 2.639313 0.000000 25 C 7.290754 4.982360 4.014582 1.383879 0.000000 26 H 8.246081 5.971520 4.705729 2.152990 1.083315 27 H 6.512017 4.468208 2.400693 1.084570 2.134751 28 H 4.472688 2.385126 3.768451 3.385170 3.855519 29 H 6.726842 4.603105 5.515580 3.863978 3.403768 30 H 10.096342 7.871041 8.047158 5.609011 4.352794 31 H 8.949556 6.764851 7.079713 4.957757 3.964238 32 H 8.622349 6.507270 7.248950 5.044756 4.038494 33 O 4.914205 3.427777 2.309937 3.640668 4.693830 34 H 4.409509 3.367927 2.452265 4.339277 5.496340 26 27 28 29 30 26 H 0.000000 27 H 2.472349 0.000000 28 H 4.938626 4.288465 0.000000 29 H 4.292597 4.948493 2.439046 0.000000 30 H 4.435612 6.486013 5.892347 3.559628 0.000000 31 H 4.413757 5.947946 4.551990 2.255133 1.783088 32 H 4.481607 6.040873 4.625713 2.287705 1.781616 33 O 5.548308 3.887500 3.186352 5.067903 7.926168 34 H 6.349092 4.471816 3.694708 5.810201 8.807691 31 32 33 34 31 H 0.000000 32 H 1.787782 0.000000 33 O 6.558617 7.162819 0.000000 34 H 7.434011 7.949922 0.965154 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982019 1.078726 -0.096441 2 8 0 -6.286328 -0.075186 -0.563515 3 6 0 -4.946473 -0.123182 -0.339475 4 6 0 -4.220796 0.910110 0.249256 5 6 0 -2.849119 0.768205 0.431220 6 6 0 -2.168008 -0.384556 0.028810 7 6 0 -0.720707 -0.557577 0.211159 8 6 0 0.190045 0.445426 -0.088583 9 6 0 1.601470 0.301383 -0.141859 10 6 0 2.425788 1.464622 -0.175871 11 6 0 3.796656 1.392677 -0.179706 12 6 0 4.434534 0.135912 -0.178795 13 6 0 3.649782 -1.032766 -0.189937 14 6 0 2.279835 -0.951821 -0.184190 15 1 0 1.709936 -1.870911 -0.222915 16 1 0 4.141579 -1.994353 -0.218540 17 7 0 5.853134 0.030245 -0.168992 18 8 0 6.584801 1.041917 -0.183052 19 8 0 6.385732 -1.096445 -0.127819 20 1 0 4.395015 2.289880 -0.171591 21 1 0 1.945701 2.436544 -0.165031 22 1 0 -0.181929 1.462855 -0.161357 23 1 0 -0.390209 -1.585364 0.172058 24 6 0 -2.926548 -1.421459 -0.539342 25 6 0 -4.291583 -1.296141 -0.729331 26 1 0 -4.868735 -2.094648 -1.179725 27 1 0 -2.431325 -2.337045 -0.843888 28 1 0 -2.308005 1.572589 0.914090 29 1 0 -4.711298 1.818280 0.578284 30 1 0 -8.030834 0.892906 -0.313520 31 1 0 -6.844935 1.208548 0.980087 32 1 0 -6.652361 1.978700 -0.621770 33 8 0 -0.756786 -0.827632 2.323168 34 1 0 0.198961 -0.708278 2.385020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605275 0.0980847 0.0956574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.5064534842 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.27D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.10D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997538 0.070129 -0.000388 0.000047 Ang= 8.04 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= 22424268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1849 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2664 632. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.948850656 A.U. after 15 cycles NFock= 15 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 -0.003251244 0.000141427 -0.001002279 2 8 -0.001644095 0.000700475 -0.001225807 3 6 -0.000046312 -0.000333487 0.003360895 4 6 0.003347560 0.000158290 -0.000755915 5 6 0.000657221 -0.002736752 0.000145174 6 6 -0.001868291 0.003728172 -0.001232006 7 6 0.000546937 0.000445800 0.001413583 8 6 0.002165203 0.003038035 -0.002129665 9 6 -0.001157948 -0.002713570 0.000265131 10 6 0.001446810 0.000368863 0.000368767 11 6 0.000719835 -0.000222254 0.002910174 12 6 0.002687015 -0.001181953 -0.000343039 13 6 -0.000343651 -0.000769325 0.001117172 14 6 0.001513350 0.001716874 0.000565262 15 1 0.000137750 0.001009714 -0.000318074 16 1 -0.000095672 0.000088268 0.000197373 17 7 0.006381926 0.001534471 0.004439621 18 8 -0.005103659 -0.002632313 -0.013609075 19 8 -0.009199451 0.003749740 0.004963075 20 1 0.001606947 -0.001218175 -0.000764689 21 1 0.000436392 -0.000177903 0.000181771 22 1 -0.000366559 0.000170724 -0.000164146 23 1 -0.000753493 -0.002102311 0.000750155 24 6 0.002064976 0.000029659 -0.000363956 25 6 -0.000318881 -0.000872281 -0.001151966 26 1 0.000032963 0.000161304 0.000078212 27 1 -0.000041243 0.000195144 -0.000067910 28 1 0.000267322 -0.000238719 0.000563199 29 1 0.000711306 -0.000259942 0.002373598 30 1 0.000057462 0.000046418 -0.001064835 31 1 -0.000712932 -0.000204579 -0.000507740 32 1 -0.000151880 0.000195226 -0.000113581 33 8 -0.000231154 -0.003977776 0.001483731 34 1 0.000505493 0.002162735 -0.000362212 ------------------------------------------------------------------- Cartesian Forces: Max 0.013609075 RMS 0.002381202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018882923 RMS 0.002604965 Search for a saddle point. Step number 18 out of a maximum of 177 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 --- -0.03293 0.00054 0.00330 0.01327 0.01658 Eigenvalues --- 0.01717 0.01751 0.01829 0.01881 0.01986 Eigenvalues --- 0.02005 0.02011 0.02040 0.02079 0.02133 Eigenvalues --- 0.02148 0.02153 0.02157 0.02168 0.02172 Eigenvalues --- 0.02182 0.02188 0.02216 0.02263 0.02289 Eigenvalues --- 0.02346 0.02744 0.05612 0.07134 0.10047 Eigenvalues --- 0.10603 0.10641 0.11546 0.15797 0.15896 Eigenvalues --- 0.15981 0.15986 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16040 Eigenvalues --- 0.16140 0.18364 0.19695 0.21987 0.22002 Eigenvalues --- 0.22015 0.22933 0.22992 0.24018 0.24038 Eigenvalues --- 0.24996 0.24999 0.25003 0.25030 0.25134 Eigenvalues --- 0.30596 0.32442 0.34440 0.34449 0.35069 Eigenvalues --- 0.35108 0.35448 0.35474 0.35479 0.35587 Eigenvalues --- 0.35626 0.35742 0.35789 0.35807 0.35903 Eigenvalues --- 0.36098 0.38505 0.39450 0.41519 0.42300 Eigenvalues --- 0.42403 0.42648 0.43089 0.43891 0.44857 Eigenvalues --- 0.45376 0.45714 0.45990 0.46556 0.47895 Eigenvalues --- 0.48589 0.51461 0.53217 0.54012 0.79696 Eigenvalues --- 0.80537 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 A25 1 0.76900 -0.22132 -0.21014 -0.20829 -0.15649 D68 D66 D26 D32 D22 1 0.14716 0.14630 -0.14547 -0.14060 0.13342 RFO step: Lambda0=8.842480733D-05 Lambda=-5.24151790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09225569 RMS(Int)= 0.00303528 Iteration 2 RMS(Cart)= 0.00465730 RMS(Int)= 0.00009495 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00009458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69487 0.00256 0.00000 0.00390 0.00390 2.69877 R2 2.05421 0.00026 0.00000 0.00041 0.00041 2.05463 R3 2.06539 -0.00039 0.00000 -0.00062 -0.00062 2.06477 R4 2.06543 -0.00017 0.00000 -0.00036 -0.00036 2.06506 R5 2.56871 0.00691 0.00000 0.00813 0.00813 2.57684 R6 2.63270 0.00422 0.00000 0.00679 0.00677 2.63947 R7 2.64339 -0.00048 0.00000 -0.00084 -0.00086 2.64253 R8 2.62852 0.00070 0.00000 0.00042 0.00042 2.62894 R9 2.04722 -0.00234 0.00000 -0.00450 -0.00450 2.04272 R10 2.64204 -0.00148 0.00000 -0.00071 -0.00069 2.64135 R11 2.04667 -0.00004 0.00000 -0.00042 -0.00042 2.04625 R12 2.77595 0.00131 0.00000 -0.00052 -0.00052 2.77543 R13 2.65461 -0.00158 0.00000 -0.00210 -0.00208 2.65253 R14 2.62211 -0.00043 0.00000 -0.00457 -0.00457 2.61754 R15 2.04152 0.00030 0.00000 0.00007 0.00007 2.04159 R16 4.02419 -0.00179 0.00000 0.04274 0.04274 4.06693 R17 2.68295 -0.00069 0.00000 0.00001 0.00001 2.68296 R18 2.05175 0.00007 0.00000 -0.00118 -0.00118 2.05057 R19 2.69495 0.00064 0.00000 0.00029 0.00025 2.69520 R20 2.69410 0.00087 0.00000 0.00125 0.00121 2.69530 R21 2.59414 -0.00189 0.00000 -0.00247 -0.00246 2.59168 R22 2.04862 -0.00014 0.00000 -0.00030 -0.00030 2.04832 R23 2.66334 -0.00313 0.00000 -0.00624 -0.00619 2.65715 R24 2.03799 0.00212 0.00000 0.00423 0.00423 2.04222 R25 2.66027 -0.00078 0.00000 -0.00254 -0.00250 2.65777 R26 2.68826 -0.00923 0.00000 -0.01448 -0.01448 2.67378 R27 2.59336 -0.00133 0.00000 -0.00132 -0.00133 2.59203 R28 2.04172 0.00021 0.00000 0.00061 0.00061 2.04233 R29 2.04494 0.00013 0.00000 -0.00006 -0.00006 2.04488 R30 2.35952 0.00216 0.00000 0.00117 0.00117 2.36069 R31 2.35632 0.00576 0.00000 0.00440 0.00440 2.36072 R32 2.61515 0.00095 0.00000 0.00045 0.00046 2.61561 R33 2.04954 -0.00007 0.00000 -0.00038 -0.00038 2.04917 R34 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R35 1.82388 -0.00007 0.00000 0.00044 0.00044 1.82431 A1 1.84103 0.00129 0.00000 0.00451 0.00450 1.84554 A2 1.93642 0.00074 0.00000 0.00372 0.00372 1.94014 A3 1.94090 -0.00005 0.00000 -0.00089 -0.00089 1.94000 A4 1.91560 -0.00097 0.00000 -0.00400 -0.00401 1.91159 A5 1.91323 -0.00070 0.00000 -0.00225 -0.00225 1.91098 A6 1.91535 -0.00029 0.00000 -0.00105 -0.00105 1.91430 A7 2.04367 0.01029 0.00000 0.02337 0.02337 2.06704 A8 2.16144 0.00556 0.00000 0.01278 0.01277 2.17421 A9 2.03213 -0.00285 0.00000 -0.00641 -0.00642 2.02571 A10 2.08960 -0.00271 0.00000 -0.00631 -0.00635 2.08325 A11 2.08665 0.00093 0.00000 0.00339 0.00337 2.09002 A12 2.11095 0.00042 0.00000 0.00107 0.00107 2.11202 A13 2.08551 -0.00135 0.00000 -0.00438 -0.00438 2.08113 A14 2.12572 -0.00008 0.00000 0.00022 0.00024 2.12597 A15 2.06605 0.00069 0.00000 -0.00056 -0.00057 2.06547 A16 2.09127 -0.00061 0.00000 0.00037 0.00036 2.09164 A17 2.14286 0.00017 0.00000 0.00670 0.00645 2.14931 A18 2.05099 0.00008 0.00000 -0.00231 -0.00249 2.04851 A19 2.08895 -0.00023 0.00000 -0.00338 -0.00363 2.08533 A20 2.13499 -0.00088 0.00000 0.00730 0.00730 2.14228 A21 1.99213 0.00027 0.00000 -0.00204 -0.00207 1.99005 A22 1.69245 0.00065 0.00000 -0.01038 -0.01042 1.68204 A23 2.07040 0.00025 0.00000 -0.00317 -0.00315 2.06725 A24 1.89340 0.00012 0.00000 0.01125 0.01126 1.90465 A25 1.49114 0.00021 0.00000 -0.00802 -0.00802 1.48312 A26 2.19850 -0.00121 0.00000 -0.00457 -0.00515 2.19335 A27 2.05667 0.00042 0.00000 0.00932 0.00875 2.06542 A28 2.01878 0.00094 0.00000 0.00328 0.00269 2.02147 A29 2.08606 0.00089 0.00000 0.00223 0.00230 2.08837 A30 2.16921 -0.00162 0.00000 -0.00607 -0.00600 2.16321 A31 2.02780 0.00073 0.00000 0.00402 0.00380 2.03160 A32 2.13476 -0.00062 0.00000 -0.00143 -0.00166 2.13310 A33 2.06584 0.00081 0.00000 0.00349 0.00345 2.06929 A34 2.08203 -0.00017 0.00000 -0.00123 -0.00127 2.08076 A35 2.09290 -0.00110 0.00000 -0.00405 -0.00410 2.08880 A36 2.10649 0.00060 0.00000 0.00245 0.00246 2.10896 A37 2.08372 0.00050 0.00000 0.00168 0.00169 2.08541 A38 2.08056 0.00357 0.00000 0.01064 0.01063 2.09119 A39 2.11481 -0.00605 0.00000 -0.01719 -0.01718 2.09763 A40 2.08781 0.00249 0.00000 0.00655 0.00655 2.09436 A41 2.10305 -0.00212 0.00000 -0.00641 -0.00651 2.09654 A42 2.07753 0.00118 0.00000 0.00384 0.00386 2.08138 A43 2.10249 0.00095 0.00000 0.00274 0.00276 2.10525 A44 2.12582 -0.00041 0.00000 -0.00064 -0.00080 2.12502 A45 2.09101 0.00000 0.00000 -0.00113 -0.00105 2.08996 A46 2.06630 0.00041 0.00000 0.00182 0.00189 2.06820 A47 2.12245 -0.01554 0.00000 -0.04321 -0.04324 2.07921 A48 2.08666 -0.00332 0.00000 -0.00991 -0.00993 2.07673 A49 2.07396 0.01888 0.00000 0.05330 0.05328 2.12724 A50 2.11918 0.00084 0.00000 0.00348 0.00351 2.12270 A51 2.08305 -0.00037 0.00000 -0.00182 -0.00184 2.08120 A52 2.08092 -0.00047 0.00000 -0.00162 -0.00164 2.07928 A53 2.09378 0.00096 0.00000 0.00209 0.00208 2.09586 A54 2.07662 -0.00040 0.00000 -0.00042 -0.00042 2.07619 A55 2.11278 -0.00056 0.00000 -0.00166 -0.00166 2.11112 A56 1.60190 0.00410 0.00000 0.05968 0.05968 1.66158 D1 -3.07986 -0.00035 0.00000 -0.02710 -0.02711 -3.10697 D2 -1.00657 -0.00036 0.00000 -0.02727 -0.02726 -1.03383 D3 1.13050 -0.00024 0.00000 -0.02662 -0.02662 1.10388 D4 -0.06063 0.00002 0.00000 0.01905 0.01902 -0.04161 D5 3.07532 0.00023 0.00000 0.03136 0.03139 3.10670 D6 -3.13677 0.00005 0.00000 0.00475 0.00482 -3.13195 D7 0.01757 -0.00007 0.00000 -0.00205 -0.00203 0.01554 D8 0.01064 -0.00016 0.00000 -0.00794 -0.00792 0.00272 D9 -3.11821 -0.00028 0.00000 -0.01475 -0.01477 -3.13298 D10 3.13777 0.00004 0.00000 -0.00069 -0.00061 3.13716 D11 -0.00189 -0.00013 0.00000 -0.00550 -0.00545 -0.00734 D12 -0.00922 0.00026 0.00000 0.01115 0.01114 0.00192 D13 3.13431 0.00010 0.00000 0.00634 0.00629 3.14060 D14 0.00902 -0.00021 0.00000 -0.00825 -0.00825 0.00077 D15 -3.11432 -0.00022 0.00000 -0.01064 -0.01068 -3.12500 D16 3.13805 -0.00008 0.00000 -0.00150 -0.00149 3.13657 D17 0.01472 -0.00009 0.00000 -0.00390 -0.00392 0.01080 D18 -3.14090 -0.00045 0.00000 -0.01895 -0.01906 3.12323 D19 -0.02906 0.00045 0.00000 0.02051 0.02048 -0.00857 D20 -0.01782 -0.00043 0.00000 -0.01654 -0.01661 -0.03442 D21 3.09402 0.00048 0.00000 0.02293 0.02294 3.11696 D22 -0.78308 0.00124 0.00000 0.15188 0.15191 -0.63116 D23 2.79821 0.00204 0.00000 0.14783 0.14786 2.94607 D24 1.26047 0.00149 0.00000 0.16150 0.16150 1.42197 D25 2.38889 0.00031 0.00000 0.11156 0.11155 2.50044 D26 -0.31301 0.00112 0.00000 0.10752 0.10750 -0.20551 D27 -1.85075 0.00057 0.00000 0.12118 0.12114 -1.72961 D28 0.03044 -0.00033 0.00000 -0.01713 -0.01712 0.01332 D29 -3.12052 -0.00025 0.00000 -0.01213 -0.01209 -3.13261 D30 -3.13995 0.00055 0.00000 0.02124 0.02109 -3.11886 D31 -0.00772 0.00063 0.00000 0.02624 0.02612 0.01840 D32 -2.96018 0.00092 0.00000 0.01707 0.01714 -2.94305 D33 0.33392 -0.00034 0.00000 -0.04925 -0.04928 0.28464 D34 -0.27701 0.00007 0.00000 0.02172 0.02177 -0.25523 D35 3.01710 -0.00119 0.00000 -0.04460 -0.04465 2.97245 D36 1.38077 0.00050 0.00000 0.01735 0.01737 1.39813 D37 -1.60832 -0.00077 0.00000 -0.04897 -0.04905 -1.65737 D38 -2.90834 0.00032 0.00000 -0.00573 -0.00568 -2.91402 D39 -0.68289 -0.00030 0.00000 0.00180 0.00180 -0.68110 D40 1.38863 0.00005 0.00000 -0.00323 -0.00328 1.38535 D41 -2.90556 -0.00235 0.00000 -0.14394 -0.14390 -3.04946 D42 0.25256 -0.00250 0.00000 -0.15726 -0.15719 0.09537 D43 0.08643 -0.00114 0.00000 -0.07840 -0.07847 0.00796 D44 -3.03864 -0.00130 0.00000 -0.09172 -0.09176 -3.13040 D45 3.10018 0.00064 0.00000 0.02909 0.02905 3.12923 D46 -0.00538 0.00004 0.00000 0.00203 0.00197 -0.00341 D47 -0.05663 0.00076 0.00000 0.04125 0.04127 -0.01535 D48 3.12100 0.00016 0.00000 0.01420 0.01419 3.13519 D49 -3.10292 -0.00058 0.00000 -0.02814 -0.02818 -3.13109 D50 0.04943 -0.00057 0.00000 -0.03366 -0.03369 0.01575 D51 0.05470 -0.00073 0.00000 -0.04104 -0.04106 0.01364 D52 -3.07614 -0.00073 0.00000 -0.04656 -0.04657 -3.12271 D53 0.02410 -0.00042 0.00000 -0.01824 -0.01824 0.00586 D54 -3.10473 -0.00055 0.00000 -0.02554 -0.02553 -3.13026 D55 3.12934 0.00020 0.00000 0.00914 0.00911 3.13845 D56 0.00051 0.00007 0.00000 0.00184 0.00181 0.00232 D57 0.01302 0.00003 0.00000 -0.00702 -0.00702 0.00601 D58 -3.13033 -0.00004 0.00000 -0.00433 -0.00434 -3.13467 D59 -3.14116 0.00015 0.00000 0.00019 0.00019 -3.14098 D60 -0.00134 0.00008 0.00000 0.00288 0.00287 0.00153 D61 -0.01469 -0.00001 0.00000 0.00704 0.00704 -0.00764 D62 3.11054 0.00016 0.00000 0.01840 0.01840 3.12894 D63 3.12864 0.00007 0.00000 0.00442 0.00440 3.13304 D64 -0.02932 0.00024 0.00000 0.01578 0.01575 -0.01356 D65 -0.02088 -0.00068 0.00000 -0.00204 -0.00203 -0.02290 D66 3.10412 0.00110 0.00000 0.01152 0.01153 3.11565 D67 3.11894 -0.00076 0.00000 0.00067 0.00066 3.11960 D68 -0.03925 0.00103 0.00000 0.01423 0.01422 -0.02503 D69 -0.02070 0.00038 0.00000 0.01815 0.01813 -0.00257 D70 3.11029 0.00037 0.00000 0.02358 0.02356 3.13384 D71 3.13750 0.00020 0.00000 0.00662 0.00661 -3.13908 D72 -0.01470 0.00019 0.00000 0.01205 0.01203 -0.00267 D73 -0.01187 0.00000 0.00000 0.00168 0.00166 -0.01021 D74 3.12775 0.00017 0.00000 0.00659 0.00660 3.13435 D75 3.13908 -0.00007 0.00000 -0.00331 -0.00337 3.13571 D76 -0.00448 0.00010 0.00000 0.00160 0.00158 -0.00291 Item Value Threshold Converged? Maximum Force 0.018883 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.414312 0.001800 NO RMS Displacement 0.093032 0.001200 NO Predicted change in Energy=-3.118618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050192 0.117893 -0.043402 2 8 0 -0.051679 0.034824 1.382305 3 6 0 1.146767 -0.000489 2.031844 4 6 0 2.391618 -0.008879 1.398461 5 6 0 3.553969 -0.057654 2.161303 6 6 0 3.517369 -0.099978 3.557923 7 6 0 4.724635 -0.174495 4.391000 8 6 0 5.847280 -0.896239 4.020364 9 6 0 6.950377 -1.200779 4.860693 10 6 0 8.093009 -1.857197 4.315109 11 6 0 9.192730 -2.163343 5.075230 12 6 0 9.208600 -1.832395 6.441737 13 6 0 8.095207 -1.197128 7.020386 14 6 0 7.000170 -0.892845 6.252458 15 1 0 6.155174 -0.410682 6.726216 16 1 0 8.112404 -0.957501 8.074101 17 7 0 10.340925 -2.135710 7.234068 18 8 0 11.311338 -2.721454 6.708944 19 8 0 10.342347 -1.806548 8.439162 20 1 0 10.050929 -2.651911 4.636254 21 1 0 8.089950 -2.113068 3.261821 22 1 0 5.945269 -1.199768 2.983184 23 1 0 4.543928 -0.008282 5.443094 24 6 0 2.254952 -0.080825 4.171266 25 6 0 1.087816 -0.038093 3.428462 26 1 0 0.118891 -0.030383 3.912922 27 1 0 2.191395 -0.104052 5.253524 28 1 0 4.506988 -0.047375 1.647332 29 1 0 2.468411 0.027466 0.320845 30 1 0 -1.095817 0.169079 -0.336982 31 1 0 0.469598 1.015961 -0.385642 32 1 0 0.410891 -0.766744 -0.489495 33 8 0 5.185860 1.926794 4.331765 34 1 0 6.077456 1.830807 4.689273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428126 0.000000 3 C 2.398619 1.363606 0.000000 4 C 2.838569 2.443741 1.396745 0.000000 5 C 4.228655 3.689998 2.411358 1.391175 0.000000 6 C 5.073904 4.182055 2.821093 2.436983 1.397740 7 C 6.522913 5.648826 4.289176 3.798116 2.521043 8 C 7.233453 6.528702 5.181834 4.427571 3.068975 9 C 8.648527 7.915471 6.566960 5.847218 4.486539 10 C 9.445068 8.860982 7.543933 6.665506 5.336676 11 C 10.809072 10.194543 8.870042 8.025925 6.687340 12 C 11.471089 10.716208 9.369962 8.673586 7.310723 13 C 10.861579 9.983857 8.637031 8.096227 6.747735 14 C 9.506159 8.620182 7.271328 6.751403 5.414000 15 H 9.198570 8.202492 6.876737 6.535348 5.265864 16 H 11.561933 10.602692 9.270643 8.842592 7.519988 17 N 12.884704 12.122728 10.777515 10.088072 8.724335 18 O 13.518152 12.848669 11.515095 10.729432 9.378360 19 O 13.552204 12.697466 11.352280 10.771127 9.410219 20 H 11.471863 10.948489 9.648683 8.725478 7.420650 21 H 9.064414 8.627406 7.360952 6.353795 5.100097 22 H 6.844122 6.328539 5.036758 4.069152 2.774568 23 H 7.157059 6.132818 4.814289 4.581647 3.428207 24 C 4.807973 3.621080 2.410737 2.777102 2.393309 25 C 3.656943 2.343186 1.398367 2.412810 2.772722 26 H 3.962710 2.537197 2.143800 3.389434 3.855992 27 H 5.755988 4.476271 3.388391 3.861432 3.379436 28 H 4.863516 4.567104 3.382474 2.130307 1.082828 29 H 2.546412 2.734521 2.162184 1.080960 2.138450 30 H 1.087263 2.015986 3.266386 3.899440 5.283309 31 H 1.092629 2.088061 2.708500 2.815578 4.141609 32 H 1.092785 2.088090 2.736021 2.839369 4.172347 33 O 7.059068 6.301640 5.031731 4.489865 3.363332 34 H 7.929714 7.192210 5.892984 5.272503 4.040409 6 7 8 9 10 6 C 0.000000 7 C 1.468695 0.000000 8 C 2.505269 1.385142 0.000000 9 C 3.833343 2.495555 1.419761 0.000000 10 C 4.959600 3.766057 2.460409 1.426238 0.000000 11 C 6.226509 4.938376 3.729655 2.449633 1.371458 12 C 6.611185 5.201932 4.247106 2.828111 2.401605 13 C 5.843714 4.395475 3.760829 2.444365 2.784640 14 C 4.474268 3.026403 2.512253 1.426293 2.424375 15 H 4.134324 2.748719 2.766261 2.176413 3.414828 16 H 6.499658 5.065106 4.644063 3.425708 3.865211 17 N 8.013686 6.593338 5.661892 4.242972 3.694728 18 O 8.806079 7.432665 6.357342 4.974582 4.103052 19 O 8.562664 7.114063 6.368679 4.967681 4.697862 20 H 7.096659 5.879383 4.596995 3.430682 2.137325 21 H 5.004868 4.044558 2.661884 2.165015 1.083925 22 H 2.726639 2.126753 1.085114 2.129621 2.611326 23 H 2.148512 1.080363 2.123996 2.748133 4.157741 24 C 1.403657 2.481208 3.686800 4.876128 6.104023 25 C 2.433787 3.764511 4.872296 6.145954 7.291640 26 H 3.417677 4.632732 5.794454 6.995520 8.190577 27 H 2.152507 2.676979 3.938748 4.899493 6.227614 28 H 2.152317 2.755221 2.854511 4.198355 4.822036 29 H 3.405176 4.658057 5.094745 6.496678 7.151377 30 H 6.043522 7.506632 8.266074 9.676445 10.496774 31 H 5.107439 6.506830 7.210330 8.627773 9.405769 32 H 5.145520 6.540519 7.064696 8.460366 9.126239 33 O 2.736878 2.152128 2.916156 3.629738 4.771832 34 H 3.400284 2.437279 2.817304 3.159413 4.219459 11 12 13 14 15 11 C 0.000000 12 C 1.406101 0.000000 13 C 2.433466 1.406430 0.000000 14 C 2.794163 2.407435 1.371643 0.000000 15 H 3.876122 3.380179 2.113944 1.082103 0.000000 16 H 3.407989 2.152138 1.080756 2.135328 2.438556 17 N 2.445342 1.414902 2.443327 3.697149 4.555672 18 O 2.732949 2.298550 3.572684 4.705141 5.650310 19 O 3.572809 2.296902 2.726529 4.097154 4.734453 20 H 1.080696 2.154273 3.409593 3.874733 4.956608 21 H 2.122994 3.382605 3.868563 3.408881 4.317813 22 H 3.981348 4.796992 4.573974 3.448938 3.831058 23 H 5.137214 5.107235 4.063593 2.733249 2.098676 24 C 7.299780 7.521719 6.593344 5.244791 4.674217 25 C 8.539214 8.845705 7.959197 6.607685 6.057402 26 H 9.393350 9.605466 8.639400 7.319104 6.670529 27 H 7.300079 7.323946 6.258722 4.974373 4.239620 28 H 6.179319 6.948221 6.562542 5.304523 5.351969 29 H 8.521754 9.292715 8.834269 7.521160 7.403578 30 H 11.856915 12.495517 11.852101 10.492542 10.139120 31 H 10.771357 11.449733 10.858035 9.505593 9.216268 32 H 10.489869 11.250657 10.753244 9.428067 9.229846 33 O 5.773817 5.896263 5.044985 3.864085 3.483785 34 H 5.080072 5.127791 4.321319 3.273108 3.029761 16 17 18 19 20 16 H 0.000000 17 N 2.657092 0.000000 18 O 3.899791 1.249221 0.000000 19 O 2.413876 1.249241 2.183953 0.000000 20 H 4.295078 2.664432 2.426831 3.906619 0.000000 21 H 4.949129 4.565758 4.757114 5.654388 2.454558 22 H 5.538285 6.186096 6.707571 7.033504 4.658090 23 H 4.534009 6.429519 7.400103 6.769923 6.161723 24 C 7.092984 8.887421 9.768872 9.305859 8.222162 25 C 8.471842 10.222654 11.067177 10.671500 9.414256 26 H 9.059316 10.952278 11.846117 11.320807 10.297621 27 H 6.613801 8.629311 9.599083 8.915424 8.285220 28 H 7.425006 8.343116 8.892120 9.125517 6.815610 29 H 9.640425 10.698058 11.249966 11.457292 9.126686 30 H 12.522254 13.907980 14.558082 14.551818 12.527610 31 H 11.570405 12.862196 13.484982 13.539383 11.422549 32 H 11.518892 12.654369 13.208262 13.395370 11.079598 33 O 5.557778 7.176489 8.048520 7.576141 6.687761 34 H 4.834535 6.355030 7.224658 6.743984 5.990498 21 22 23 24 25 21 H 0.000000 22 H 2.347639 0.000000 23 H 4.665013 3.071572 0.000000 24 C 6.245342 4.035097 2.619584 0.000000 25 C 7.305010 5.014241 4.000543 1.384121 0.000000 26 H 8.264338 6.014861 4.682186 2.152218 1.083317 27 H 6.541863 4.521792 2.362100 1.084372 2.133797 28 H 4.439738 2.276217 3.796143 3.382754 3.855288 29 H 6.695739 4.547823 5.526887 3.857853 3.401121 30 H 10.126100 7.904059 8.077590 5.622669 4.357722 31 H 9.009138 6.800104 7.184943 5.015560 4.005073 32 H 8.651758 6.548004 7.269998 5.059026 4.042220 33 O 5.089106 3.488662 2.321992 3.556193 4.633649 34 H 4.652086 3.480317 2.510419 4.305137 5.475303 26 27 28 29 30 26 H 0.000000 27 H 2.469396 0.000000 28 H 4.938480 4.286001 0.000000 29 H 4.292622 4.942201 2.433303 0.000000 30 H 4.424589 6.491081 5.947754 3.627191 0.000000 31 H 4.437960 6.001601 4.643725 2.339124 1.780478 32 H 4.473116 6.049101 4.675632 2.349640 1.780223 33 O 5.447949 3.733737 3.400646 5.203792 8.021610 34 H 6.290568 4.377616 3.904785 5.946462 8.915180 31 32 33 34 31 H 0.000000 32 H 1.786692 0.000000 33 O 6.732508 7.300687 0.000000 34 H 7.607024 8.104127 0.965385 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.998898 1.126808 -0.089764 2 8 0 -6.275946 0.001866 -0.591153 3 6 0 -4.934722 -0.065840 -0.354606 4 6 0 -4.196307 0.916780 0.308792 5 6 0 -2.826612 0.749348 0.485625 6 6 0 -2.155994 -0.383094 0.014963 7 6 0 -0.708315 -0.579578 0.165574 8 6 0 0.201840 0.461107 0.080656 9 6 0 1.611782 0.322368 -0.011747 10 6 0 2.438771 1.483918 0.020592 11 6 0 3.806392 1.409976 -0.050415 12 6 0 4.430732 0.155419 -0.166199 13 6 0 3.649117 -1.012776 -0.215638 14 6 0 2.281956 -0.929904 -0.142102 15 1 0 1.705919 -1.844690 -0.189987 16 1 0 4.137888 -1.971393 -0.316584 17 7 0 5.841286 0.066104 -0.231833 18 8 0 6.518710 1.115481 -0.210460 19 8 0 6.373703 -1.061547 -0.306255 20 1 0 4.412131 2.304191 -0.013473 21 1 0 1.965441 2.454674 0.112697 22 1 0 -0.168531 1.477535 0.165349 23 1 0 -0.372555 -1.577792 -0.075294 24 6 0 -2.921363 -1.360714 -0.639805 25 6 0 -4.283931 -1.208694 -0.829776 26 1 0 -4.863146 -1.967088 -1.342538 27 1 0 -2.433345 -2.255606 -1.009762 28 1 0 -2.279114 1.517859 1.016806 29 1 0 -4.673505 1.806974 0.693904 30 1 0 -8.037707 0.954320 -0.360439 31 1 0 -6.911845 1.199130 0.996988 32 1 0 -6.651702 2.055444 -0.549402 33 8 0 -0.774104 -1.295167 2.194184 34 1 0 0.175462 -1.212093 2.347132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193985 0.0985673 0.0957894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.2839639750 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 7.26D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998570 -0.053454 0.000096 -0.000001 Ang= -6.13 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= 22325952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2150 1892. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2380 2097. Error on total polarization charges = 0.02558 SCF Done: E(RB3LYP) = -935.951890204 A.U. after 16 cycles NFock= 16 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 -0.000071772 -0.000227736 0.000135211 2 8 -0.000067690 0.000780318 -0.000039821 3 6 -0.000183241 -0.001119438 0.000549195 4 6 0.000446474 0.000245425 -0.000015072 5 6 -0.000112505 -0.000878983 -0.000281026 6 6 -0.000258412 0.000209476 -0.000005992 7 6 -0.000569168 0.001378647 0.000404137 8 6 0.001718050 0.001378605 -0.000829350 9 6 -0.000837757 -0.000465538 -0.000257102 10 6 -0.000072364 -0.000293441 0.000010165 11 6 -0.000287738 -0.000140493 -0.000153415 12 6 0.000521009 -0.000207416 0.000206574 13 6 -0.000667201 0.000011992 -0.000076846 14 6 0.000381380 0.000446734 0.000293339 15 1 0.000320545 0.000347641 -0.000089051 16 1 0.000034670 0.000069411 -0.000181723 17 7 -0.001497137 0.000890415 -0.001097890 18 8 0.000258975 0.000094157 0.001183212 19 8 0.001467353 -0.000953794 0.000183155 20 1 -0.000069251 -0.000013846 0.000085940 21 1 0.000007828 0.000094294 -0.000054820 22 1 -0.000228420 -0.000018277 -0.000039609 23 1 -0.000631053 -0.001154613 -0.000045054 24 6 0.000699484 0.000983283 0.000180127 25 6 -0.000233600 0.000047093 -0.000434030 26 1 0.000036132 -0.000026215 0.000050842 27 1 -0.000092944 0.000018868 0.000055790 28 1 0.000238654 0.000010369 0.000032624 29 1 -0.000013666 0.000036637 0.000070756 30 1 0.000021314 -0.000039237 -0.000142639 31 1 -0.000049355 0.000026039 -0.000020631 32 1 0.000090288 0.000039536 -0.000039808 33 8 -0.000463247 -0.002120913 0.000401116 34 1 0.000164367 0.000550999 -0.000038304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120913 RMS 0.000558670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278528 RMS 0.000387538 Search for a saddle point. Step number 19 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03217 0.00158 0.00254 0.01327 0.01502 Eigenvalues --- 0.01718 0.01740 0.01831 0.01881 0.01988 Eigenvalues --- 0.02005 0.02014 0.02041 0.02081 0.02132 Eigenvalues --- 0.02148 0.02154 0.02156 0.02166 0.02172 Eigenvalues --- 0.02183 0.02192 0.02215 0.02262 0.02291 Eigenvalues --- 0.02429 0.02711 0.05600 0.07133 0.10047 Eigenvalues --- 0.10603 0.10634 0.11532 0.15783 0.15968 Eigenvalues --- 0.15988 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16041 Eigenvalues --- 0.16145 0.18358 0.19683 0.22000 0.22007 Eigenvalues --- 0.22023 0.22943 0.22997 0.24027 0.24046 Eigenvalues --- 0.25001 0.25003 0.25011 0.25043 0.25156 Eigenvalues --- 0.30660 0.32600 0.34440 0.34450 0.35073 Eigenvalues --- 0.35108 0.35448 0.35474 0.35479 0.35587 Eigenvalues --- 0.35627 0.35742 0.35789 0.35808 0.35908 Eigenvalues --- 0.36098 0.38512 0.39459 0.41519 0.42302 Eigenvalues --- 0.42407 0.42651 0.43095 0.43891 0.44858 Eigenvalues --- 0.45404 0.45718 0.45993 0.46556 0.47895 Eigenvalues --- 0.48594 0.51461 0.53217 0.54012 0.79697 Eigenvalues --- 0.80540 Eigenvectors required to have negative eigenvalues: R16 D40 D39 D38 D26 1 -0.74905 0.26425 0.25261 0.25074 0.15531 A25 D32 D23 D35 D66 1 0.14960 0.14132 0.14023 -0.13844 -0.12299 RFO step: Lambda0=1.099212672D-04 Lambda=-1.54690126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11684402 RMS(Int)= 0.00418675 Iteration 2 RMS(Cart)= 0.00804331 RMS(Int)= 0.00008368 Iteration 3 RMS(Cart)= 0.00003635 RMS(Int)= 0.00008182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69877 0.00005 0.00000 -0.00064 -0.00064 2.69812 R2 2.05463 0.00002 0.00000 -0.00008 -0.00008 2.05455 R3 2.06477 0.00000 0.00000 0.00029 0.00029 2.06506 R4 2.06506 0.00002 0.00000 0.00008 0.00008 2.06515 R5 2.57684 0.00014 0.00000 -0.00355 -0.00355 2.57329 R6 2.63947 0.00035 0.00000 -0.00035 -0.00034 2.63913 R7 2.64253 -0.00023 0.00000 -0.00005 -0.00004 2.64249 R8 2.62894 -0.00028 0.00000 -0.00228 -0.00228 2.62666 R9 2.04272 -0.00007 0.00000 0.00079 0.00079 2.04351 R10 2.64135 -0.00006 0.00000 0.00172 0.00171 2.64305 R11 2.04625 0.00019 0.00000 0.00130 0.00130 2.04755 R12 2.77543 -0.00042 0.00000 -0.01026 -0.01026 2.76518 R13 2.65253 -0.00033 0.00000 0.00073 0.00072 2.65325 R14 2.61754 0.00044 0.00000 -0.00591 -0.00591 2.61163 R15 2.04159 -0.00012 0.00000 -0.00154 -0.00154 2.04005 R16 4.06693 -0.00161 0.00000 0.06867 0.06867 4.13560 R17 2.68296 -0.00029 0.00000 0.00145 0.00145 2.68441 R18 2.05057 0.00002 0.00000 -0.00071 -0.00071 2.04986 R19 2.69520 -0.00005 0.00000 -0.00213 -0.00214 2.69306 R20 2.69530 0.00038 0.00000 0.00037 0.00036 2.69566 R21 2.59168 -0.00002 0.00000 0.00077 0.00076 2.59244 R22 2.04832 0.00003 0.00000 0.00018 0.00018 2.04850 R23 2.65715 0.00020 0.00000 0.00004 0.00005 2.65719 R24 2.04222 -0.00008 0.00000 -0.00086 -0.00086 2.04136 R25 2.65777 0.00041 0.00000 0.00013 0.00015 2.65792 R26 2.67378 0.00033 0.00000 0.00362 0.00362 2.67740 R27 2.59203 -0.00004 0.00000 0.00065 0.00065 2.59268 R28 2.04233 -0.00016 0.00000 -0.00062 -0.00062 2.04171 R29 2.04488 -0.00014 0.00000 -0.00133 -0.00133 2.04355 R30 2.36069 -0.00034 0.00000 -0.00241 -0.00241 2.35827 R31 2.36072 -0.00007 0.00000 -0.00265 -0.00265 2.35808 R32 2.61561 0.00024 0.00000 -0.00110 -0.00110 2.61451 R33 2.04917 0.00006 0.00000 0.00022 0.00022 2.04939 R34 2.04717 -0.00001 0.00000 -0.00011 -0.00011 2.04706 R35 1.82431 0.00008 0.00000 0.00104 0.00104 1.82536 A1 1.84554 0.00022 0.00000 0.00187 0.00187 1.84741 A2 1.94014 -0.00003 0.00000 -0.00220 -0.00220 1.93794 A3 1.94000 0.00001 0.00000 0.00011 0.00011 1.94011 A4 1.91159 -0.00008 0.00000 0.00021 0.00021 1.91180 A5 1.91098 -0.00006 0.00000 0.00091 0.00091 1.91189 A6 1.91430 -0.00006 0.00000 -0.00077 -0.00077 1.91353 A7 2.06704 -0.00021 0.00000 -0.01164 -0.01164 2.05540 A8 2.17421 -0.00020 0.00000 -0.00705 -0.00712 2.16708 A9 2.02571 0.00016 0.00000 0.00432 0.00424 2.02995 A10 2.08325 0.00005 0.00000 0.00286 0.00281 2.08605 A11 2.09002 0.00001 0.00000 -0.00081 -0.00081 2.08922 A12 2.11202 -0.00001 0.00000 -0.00084 -0.00085 2.11117 A13 2.08113 0.00001 0.00000 0.00166 0.00166 2.08279 A14 2.12597 -0.00018 0.00000 -0.00114 -0.00115 2.12481 A15 2.06547 0.00023 0.00000 -0.00209 -0.00209 2.06339 A16 2.09164 -0.00006 0.00000 0.00329 0.00329 2.09493 A17 2.14931 -0.00038 0.00000 0.00164 0.00165 2.15096 A18 2.04851 0.00033 0.00000 0.00132 0.00130 2.04981 A19 2.08533 0.00005 0.00000 -0.00292 -0.00292 2.08241 A20 2.14228 -0.00054 0.00000 0.00617 0.00614 2.14842 A21 1.99005 -0.00001 0.00000 -0.00280 -0.00297 1.98709 A22 1.68204 0.00009 0.00000 -0.01963 -0.01963 1.66241 A23 2.06725 0.00042 0.00000 0.00504 0.00501 2.07226 A24 1.90465 0.00019 0.00000 0.01090 0.01093 1.91558 A25 1.48312 0.00011 0.00000 -0.01294 -0.01298 1.47014 A26 2.19335 0.00057 0.00000 0.00382 0.00325 2.19660 A27 2.06542 -0.00042 0.00000 0.00328 0.00272 2.06814 A28 2.02147 -0.00011 0.00000 -0.00263 -0.00320 2.01827 A29 2.08837 -0.00040 0.00000 -0.00507 -0.00504 2.08333 A30 2.16321 0.00058 0.00000 0.00548 0.00551 2.16872 A31 2.03160 -0.00018 0.00000 -0.00039 -0.00047 2.03113 A32 2.13310 0.00008 0.00000 0.00035 0.00026 2.13336 A33 2.06929 -0.00008 0.00000 -0.00037 -0.00035 2.06895 A34 2.08076 -0.00000 0.00000 0.00010 0.00012 2.08088 A35 2.08880 0.00028 0.00000 0.00127 0.00122 2.09003 A36 2.10896 -0.00009 0.00000 0.00002 0.00004 2.10900 A37 2.08541 -0.00018 0.00000 -0.00128 -0.00126 2.08416 A38 2.09119 -0.00040 0.00000 -0.00188 -0.00190 2.08929 A39 2.09763 -0.00032 0.00000 -0.00190 -0.00190 2.09573 A40 2.09436 0.00072 0.00000 0.00378 0.00378 2.09815 A41 2.09654 0.00013 0.00000 0.00080 0.00076 2.09730 A42 2.08138 -0.00006 0.00000 -0.00022 -0.00023 2.08116 A43 2.10525 -0.00007 0.00000 -0.00053 -0.00054 2.10471 A44 2.12502 0.00009 0.00000 0.00026 0.00017 2.12519 A45 2.08996 0.00003 0.00000 0.00183 0.00181 2.09176 A46 2.06820 -0.00012 0.00000 -0.00201 -0.00203 2.06617 A47 2.07921 0.00046 0.00000 0.00480 0.00480 2.08401 A48 2.07673 0.00182 0.00000 0.01110 0.01110 2.08783 A49 2.12724 -0.00228 0.00000 -0.01590 -0.01590 2.11134 A50 2.12270 -0.00014 0.00000 -0.00042 -0.00043 2.12227 A51 2.08120 0.00016 0.00000 0.00051 0.00051 2.08172 A52 2.07928 -0.00002 0.00000 -0.00011 -0.00011 2.07917 A53 2.09586 -0.00007 0.00000 -0.00190 -0.00189 2.09398 A54 2.07619 0.00010 0.00000 0.00193 0.00192 2.07812 A55 2.11112 -0.00003 0.00000 -0.00003 -0.00003 2.11109 A56 1.66158 0.00104 0.00000 0.05380 0.05380 1.71538 D1 -3.10697 -0.00011 0.00000 -0.02979 -0.02979 -3.13676 D2 -1.03383 -0.00009 0.00000 -0.02960 -0.02960 -1.06343 D3 1.10388 -0.00018 0.00000 -0.03206 -0.03206 1.07182 D4 -0.04161 0.00026 0.00000 0.04861 0.04859 0.00698 D5 3.10670 0.00001 0.00000 0.02704 0.02706 3.13376 D6 -3.13195 -0.00015 0.00000 -0.01168 -0.01161 3.13962 D7 0.01554 -0.00015 0.00000 -0.01311 -0.01306 0.00248 D8 0.00272 0.00011 0.00000 0.01056 0.01057 0.01329 D9 -3.13298 0.00011 0.00000 0.00913 0.00912 -3.12386 D10 3.13716 0.00017 0.00000 0.01141 0.01149 -3.13454 D11 -0.00734 0.00015 0.00000 0.01371 0.01378 0.00644 D12 0.00192 -0.00007 0.00000 -0.00893 -0.00895 -0.00703 D13 3.14060 -0.00008 0.00000 -0.00663 -0.00665 3.13395 D14 0.00077 -0.00006 0.00000 -0.00226 -0.00225 -0.00148 D15 -3.12500 -0.00006 0.00000 -0.00637 -0.00637 -3.13137 D16 3.13657 -0.00006 0.00000 -0.00086 -0.00083 3.13574 D17 0.01080 -0.00005 0.00000 -0.00497 -0.00495 0.00585 D18 3.12323 -0.00009 0.00000 -0.00326 -0.00326 3.11997 D19 -0.00857 -0.00004 0.00000 -0.00751 -0.00751 -0.01608 D20 -0.03442 -0.00009 0.00000 0.00087 0.00088 -0.03354 D21 3.11696 -0.00004 0.00000 -0.00338 -0.00337 3.11359 D22 -0.63116 0.00057 0.00000 0.20069 0.20069 -0.43047 D23 2.94607 0.00080 0.00000 0.17891 0.17894 3.12502 D24 1.42197 0.00063 0.00000 0.20204 0.20202 1.62399 D25 2.50044 0.00051 0.00000 0.20504 0.20504 2.70548 D26 -0.20551 0.00074 0.00000 0.18327 0.18329 -0.02221 D27 -1.72961 0.00058 0.00000 0.20640 0.20637 -1.52324 D28 0.01332 0.00008 0.00000 0.00920 0.00920 0.02252 D29 -3.13261 0.00002 0.00000 0.00584 0.00585 -3.12677 D30 -3.11886 0.00014 0.00000 0.00509 0.00510 -3.11376 D31 0.01840 0.00008 0.00000 0.00173 0.00174 0.02014 D32 -2.94305 0.00023 0.00000 -0.00298 -0.00296 -2.94601 D33 0.28464 -0.00036 0.00000 -0.06808 -0.06813 0.21651 D34 -0.25523 -0.00012 0.00000 0.01789 0.01795 -0.23728 D35 2.97245 -0.00072 0.00000 -0.04720 -0.04722 2.92523 D36 1.39813 0.00029 0.00000 0.01053 0.01057 1.40870 D37 -1.65737 -0.00031 0.00000 -0.05456 -0.05460 -1.71197 D38 -2.91402 0.00018 0.00000 -0.04328 -0.04316 -2.95718 D39 -0.68110 -0.00031 0.00000 -0.04212 -0.04212 -0.72322 D40 1.38535 0.00019 0.00000 -0.04030 -0.04042 1.34493 D41 -3.04946 -0.00118 0.00000 -0.16007 -0.16002 3.07371 D42 0.09537 -0.00115 0.00000 -0.16452 -0.16447 -0.06910 D43 0.00796 -0.00061 0.00000 -0.09618 -0.09624 -0.08827 D44 -3.13040 -0.00059 0.00000 -0.10063 -0.10069 3.05210 D45 3.12923 0.00024 0.00000 0.02308 0.02309 -3.13086 D46 -0.00341 0.00011 0.00000 0.01261 0.01262 0.00921 D47 -0.01535 0.00022 0.00000 0.02721 0.02721 0.01185 D48 3.13519 0.00009 0.00000 0.01674 0.01674 -3.13126 D49 -3.13109 -0.00021 0.00000 -0.02031 -0.02029 3.13180 D50 0.01575 -0.00031 0.00000 -0.03800 -0.03801 -0.02226 D51 0.01364 -0.00018 0.00000 -0.02461 -0.02461 -0.01098 D52 -3.12271 -0.00028 0.00000 -0.04231 -0.04233 3.11814 D53 0.00586 -0.00011 0.00000 -0.01040 -0.01040 -0.00453 D54 -3.13026 -0.00013 0.00000 -0.01335 -0.01335 3.13957 D55 3.13845 0.00002 0.00000 0.00013 0.00014 3.13859 D56 0.00232 -0.00000 0.00000 -0.00282 -0.00282 -0.00050 D57 0.00601 -0.00004 0.00000 -0.01021 -0.01021 -0.00420 D58 -3.13467 -0.00004 0.00000 -0.00523 -0.00525 -3.13992 D59 -3.14098 -0.00001 0.00000 -0.00729 -0.00729 3.13492 D60 0.00153 -0.00002 0.00000 -0.00232 -0.00233 -0.00080 D61 -0.00764 0.00007 0.00000 0.01267 0.01266 0.00501 D62 3.12894 0.00013 0.00000 0.02435 0.02434 -3.12991 D63 3.13304 0.00007 0.00000 0.00770 0.00769 3.14073 D64 -0.01356 0.00014 0.00000 0.01938 0.01937 0.00580 D65 -0.02290 -0.00010 0.00000 -0.00813 -0.00813 -0.03104 D66 3.11565 0.00030 0.00000 -0.00749 -0.00749 3.10816 D67 3.11960 -0.00010 0.00000 -0.00314 -0.00314 3.11646 D68 -0.02503 0.00030 0.00000 -0.00250 -0.00250 -0.02753 D69 -0.00257 0.00005 0.00000 0.00544 0.00544 0.00288 D70 3.13384 0.00015 0.00000 0.02294 0.02292 -3.12642 D71 -3.13908 -0.00002 0.00000 -0.00640 -0.00640 3.13771 D72 -0.00267 0.00008 0.00000 0.01109 0.01108 0.00841 D73 -0.01021 -0.00003 0.00000 -0.00109 -0.00108 -0.01130 D74 3.13435 -0.00001 0.00000 -0.00345 -0.00342 3.13093 D75 3.13571 0.00003 0.00000 0.00226 0.00226 3.13797 D76 -0.00291 0.00004 0.00000 -0.00009 -0.00008 -0.00299 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.605779 0.001800 NO RMS Displacement 0.117644 0.001200 NO Predicted change in Energy=-9.817214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009205 0.060743 -0.073692 2 8 0 -0.030582 0.089664 1.353246 3 6 0 1.153107 0.016779 2.022477 4 6 0 2.400630 -0.076172 1.401639 5 6 0 3.552427 -0.143201 2.176805 6 6 0 3.501337 -0.118510 3.574298 7 6 0 4.690115 -0.213493 4.422201 8 6 0 5.865996 -0.810600 4.009001 9 6 0 6.970804 -1.136124 4.840466 10 6 0 8.085256 -1.827533 4.282908 11 6 0 9.177048 -2.181744 5.034259 12 6 0 9.218731 -1.855611 6.401406 13 6 0 8.142498 -1.164224 6.986190 14 6 0 7.053990 -0.814562 6.227742 15 1 0 6.249199 -0.271028 6.703456 16 1 0 8.187223 -0.907861 8.034807 17 7 0 10.343775 -2.216278 7.183433 18 8 0 11.278163 -2.853159 6.655546 19 8 0 10.387878 -1.891231 8.387387 20 1 0 10.008965 -2.707340 4.588636 21 1 0 8.063279 -2.080725 3.229101 22 1 0 5.985711 -1.044347 2.956535 23 1 0 4.477471 -0.162696 5.479378 24 6 0 2.236950 -0.002841 4.173687 25 6 0 1.079401 0.057416 3.418286 26 1 0 0.108425 0.136771 3.891948 27 1 0 2.164039 0.033166 5.255123 28 1 0 4.508179 -0.205058 1.670135 29 1 0 2.485754 -0.092808 0.323744 30 1 0 -1.024936 0.134189 -0.401112 31 1 0 0.578165 0.906560 -0.467457 32 1 0 0.442276 -0.874380 -0.437382 33 8 0 4.981388 1.948080 4.601485 34 1 0 5.856695 1.937166 5.009838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427785 0.000000 3 C 2.388382 1.361728 0.000000 4 C 2.813229 2.437342 1.396565 0.000000 5 C 4.202469 3.683806 2.409595 1.389968 0.000000 6 C 5.053211 4.177423 2.817913 2.435938 1.398644 7 C 6.496088 5.638738 4.280435 3.792676 2.518149 8 C 7.192331 6.529407 5.180942 4.398464 3.025718 9 C 8.604958 7.917239 6.566266 5.816831 4.445930 10 C 9.368465 8.838857 7.521019 6.609383 5.274390 11 C 10.731694 10.172984 8.848049 7.971776 6.630013 12 C 11.419924 10.715307 9.366704 8.640056 7.272318 13 C 10.839415 10.005075 8.653600 8.083323 6.726174 14 C 9.492272 8.646936 7.293545 6.744646 5.396458 15 H 9.218314 8.257753 6.925644 6.554289 5.270625 16 H 11.557072 10.638169 9.299562 8.841679 7.508810 17 N 12.831758 12.121706 10.774525 10.054987 8.688290 18 O 13.444808 12.832082 11.498636 10.682967 9.332202 19 O 13.532070 12.725856 11.376888 10.765280 9.399487 20 H 11.375182 10.912538 9.614167 8.658334 7.353817 21 H 8.964510 8.587201 7.321608 6.278810 5.020869 22 H 6.791327 6.328689 5.035128 4.025900 2.709412 23 H 7.131052 6.116469 4.799351 4.576976 3.429734 24 C 4.796573 3.620103 2.408900 2.777844 2.395353 25 C 3.652292 2.344674 1.398344 2.414613 2.774415 26 H 3.967609 2.542942 2.144920 3.391340 3.857622 27 H 5.748072 4.477075 3.387071 3.862288 3.381533 28 H 4.832427 4.559346 3.380809 2.128489 1.083515 29 H 2.512932 2.724907 2.161863 1.081379 2.138730 30 H 1.087220 2.017051 3.260590 3.876683 5.260689 31 H 1.092782 2.086349 2.705927 2.789383 4.115865 32 H 1.092829 2.087899 2.711154 2.802550 4.128152 33 O 7.081095 6.254967 5.003692 4.582239 3.506345 34 H 7.972225 7.172445 5.893721 5.386744 4.202815 6 7 8 9 10 6 C 0.000000 7 C 1.463268 0.000000 8 C 2.501913 1.382016 0.000000 9 C 3.830916 2.495544 1.420528 0.000000 10 C 4.943197 3.761849 2.456479 1.425103 0.000000 11 C 6.213060 4.937732 3.727500 2.449161 1.371861 12 C 6.610495 5.207895 4.249291 2.829730 2.402829 13 C 5.854476 4.404189 3.764460 2.444951 2.784059 14 C 4.488496 3.034662 2.516775 1.426484 2.423220 15 H 4.167209 2.763725 2.774539 2.177116 3.413629 16 H 6.517418 5.075711 4.648082 3.425725 3.864316 17 N 8.015326 6.602986 5.665991 4.246547 3.696631 18 O 8.800649 7.440299 6.361430 4.979565 4.108038 19 O 8.586782 7.141570 6.386348 4.982693 4.706684 20 H 7.076732 5.876830 4.593232 3.429658 2.137331 21 H 4.978028 4.035874 2.655093 2.163856 1.084020 22 H 2.722300 2.125338 1.084737 2.127916 2.603984 23 H 2.141056 1.079547 2.123627 2.751814 4.149619 24 C 1.404038 2.474702 3.721502 4.913075 6.127325 25 C 2.433324 3.757458 4.900397 6.177035 7.306340 26 H 3.417298 4.625553 5.836167 7.043593 8.224425 27 H 2.153264 2.671265 3.996154 4.964289 6.282373 28 H 2.155704 2.758086 2.771398 4.120971 4.717466 29 H 3.405608 4.655224 5.051968 6.450191 7.073802 30 H 6.029502 7.486457 8.235696 9.644672 10.429957 31 H 5.092296 6.486247 7.137820 8.556427 9.295033 32 H 5.101252 6.488178 7.013640 8.399159 9.033537 33 O 2.741615 2.188465 2.957005 3.677934 4.898034 34 H 3.440100 2.516260 2.924376 3.273383 4.434847 11 12 13 14 15 11 C 0.000000 12 C 1.406126 0.000000 13 C 2.432216 1.406508 0.000000 14 C 2.793020 2.408328 1.371989 0.000000 15 H 3.874191 3.379387 2.112420 1.081399 0.000000 16 H 3.406731 2.151798 1.080426 2.135042 2.435979 17 N 2.445689 1.416818 2.447722 3.701464 4.558501 18 O 2.737527 2.302379 3.576901 4.709833 5.653334 19 O 3.576867 2.304842 2.744746 4.115592 4.752826 20 H 1.080239 2.153148 3.407810 3.873131 4.954182 21 H 2.123507 3.383676 3.868070 3.407885 4.317063 22 H 3.974323 4.793506 4.572113 3.448886 3.834953 23 H 5.134268 5.118168 4.087293 2.761056 2.156182 24 C 7.324832 7.559151 6.643379 5.299237 4.750768 25 C 8.555530 8.877351 8.006852 6.659512 6.134087 26 H 9.429757 9.657362 8.707080 7.389306 6.766090 27 H 7.357778 7.392572 6.338162 5.057297 4.344966 28 H 6.084649 6.877394 6.510661 5.255895 5.326333 29 H 8.445473 9.240045 8.805388 7.499793 7.409183 30 H 11.789287 12.456576 11.844828 10.493374 10.176056 31 H 10.665237 11.378499 10.819617 9.472289 9.217880 32 H 10.389625 11.169512 10.699853 9.388409 9.223663 33 O 5.903076 5.971839 5.036454 3.817406 3.309088 34 H 5.290629 5.255940 4.330068 3.238644 2.810431 16 17 18 19 20 16 H 0.000000 17 N 2.662238 0.000000 18 O 3.903902 1.247944 0.000000 19 O 2.436024 1.247840 2.171908 0.000000 20 H 4.293362 2.661994 2.429865 3.903859 0.000000 21 H 4.948311 4.566813 4.761581 5.661059 2.454928 22 H 5.536617 6.183269 6.705560 7.042049 4.649287 23 H 4.565934 6.444729 7.407522 6.810086 6.153540 24 C 7.150739 8.926281 9.799361 9.367974 8.239582 25 C 8.530249 10.255469 11.089006 10.730188 9.420759 26 H 9.139011 11.006049 11.888659 11.401269 10.324487 27 H 6.700069 8.699797 9.662262 9.008103 8.336512 28 H 7.385008 8.276210 8.814729 9.084906 6.711014 29 H 9.624529 10.644856 11.181132 11.432421 9.034588 30 H 12.534532 13.867142 14.494376 14.546216 12.438603 31 H 11.553284 12.792786 13.392633 13.508011 11.294438 32 H 11.478821 12.566512 13.101208 13.335125 10.960937 33 O 5.497407 7.263851 8.180491 7.635674 6.851979 34 H 4.761930 6.489184 7.419426 6.826133 6.244212 21 22 23 24 25 21 H 0.000000 22 H 2.337662 0.000000 23 H 4.647645 3.068686 0.000000 24 C 6.257473 4.076690 2.598138 0.000000 25 C 7.306298 5.049651 3.980380 1.383539 0.000000 26 H 8.284707 6.067333 4.658130 2.151624 1.083258 27 H 6.585919 4.587997 2.332513 1.084489 2.133306 28 H 4.311292 2.131275 3.809603 3.386318 3.857648 29 H 6.595582 4.481820 5.527421 3.859022 3.402438 30 H 10.033940 7.862056 8.058833 5.620272 4.361414 31 H 8.866530 6.691136 7.191157 5.011865 4.008901 32 H 8.542720 6.502095 7.197038 5.024180 4.017506 33 O 5.254785 3.559373 2.340940 3.394266 4.494449 34 H 4.917671 3.622446 2.555807 4.191102 5.374852 26 27 28 29 30 26 H 0.000000 27 H 2.468710 0.000000 28 H 4.940763 4.289974 0.000000 29 H 4.293772 4.943467 2.432195 0.000000 30 H 4.440145 6.494056 5.917814 3.591920 0.000000 31 H 4.451702 6.002144 4.609772 2.294260 1.780700 32 H 4.458361 6.016039 4.628303 2.316456 1.780797 33 O 5.246909 3.468658 3.667798 5.356536 8.024469 34 H 6.126476 4.161861 4.190613 6.119110 8.937894 31 32 33 34 31 H 0.000000 32 H 1.786369 0.000000 33 O 6.794652 7.345747 0.000000 34 H 7.676313 8.178810 0.965937 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.941408 1.242629 -0.034860 2 8 0 -6.278407 0.082062 -0.536939 3 6 0 -4.933303 -0.012170 -0.346891 4 6 0 -4.165323 0.949188 0.313707 5 6 0 -2.796227 0.757142 0.457603 6 6 0 -2.156397 -0.381736 -0.042178 7 6 0 -0.714418 -0.604871 0.067641 8 6 0 0.200075 0.422519 0.202319 9 6 0 1.610923 0.300675 0.090235 10 6 0 2.422021 1.469580 0.172102 11 6 0 3.788383 1.421432 0.059236 12 6 0 4.429006 0.185501 -0.138925 13 6 0 3.663620 -0.992084 -0.214713 14 6 0 2.297485 -0.934892 -0.101758 15 1 0 1.738545 -1.859385 -0.149951 16 1 0 4.164472 -1.938891 -0.356219 17 7 0 5.839920 0.127510 -0.254387 18 8 0 6.502107 1.184429 -0.212035 19 8 0 6.402456 -0.977535 -0.394150 20 1 0 4.381336 2.322135 0.122928 21 1 0 1.937181 2.426590 0.327538 22 1 0 -0.168395 1.416513 0.432230 23 1 0 -0.384132 -1.541463 -0.355596 24 6 0 -2.953916 -1.343262 -0.683078 25 6 0 -4.316732 -1.165421 -0.842087 26 1 0 -4.920630 -1.909634 -1.346966 27 1 0 -2.490512 -2.244400 -1.069501 28 1 0 -2.225088 1.513555 0.982620 29 1 0 -4.620688 1.841844 0.720140 30 1 0 -7.991925 1.115838 -0.284632 31 1 0 -6.830290 1.319551 1.049534 32 1 0 -6.560058 2.150680 -0.508450 33 8 0 -0.829371 -1.742197 1.933829 34 1 0 0.113755 -1.764950 2.141263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888927 0.0990556 0.0954840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.9472828307 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.39D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998981 -0.045138 0.000186 0.000594 Ang= -5.17 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= 22081107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2129 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2658 617. Error on total polarization charges = 0.02572 SCF Done: E(RB3LYP) = -935.952345844 A.U. after 16 cycles NFock= 16 Conv=0.95D-09 -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 -0.001157618 0.000256767 -0.000609954 2 8 -0.000331933 -0.000457922 -0.000532325 3 6 0.000155696 0.001184834 0.000431804 4 6 0.000827596 -0.000181717 -0.000139477 5 6 -0.000038118 -0.000445509 -0.000022010 6 6 -0.000353431 0.000801778 -0.000350977 7 6 0.000798924 0.000653145 0.000349271 8 6 0.000924987 -0.000696073 0.000451728 9 6 -0.000274655 -0.000173814 -0.000106710 10 6 0.000765966 0.000053668 0.000071792 11 6 -0.000003055 -0.000161302 -0.000006208 12 6 -0.000090951 -0.000041248 0.000146207 13 6 0.000819060 -0.000194529 0.000118290 14 6 -0.000317244 0.000086962 -0.000382146 15 1 -0.000666473 0.000128725 -0.000111400 16 1 -0.000025222 0.000022803 0.000237410 17 7 0.002076212 -0.000220820 0.000962398 18 8 -0.000341457 -0.000599287 -0.002736724 19 8 -0.002726219 0.001290561 0.001023579 20 1 0.000160965 -0.000193758 -0.000111962 21 1 0.000066714 -0.000068163 0.000085226 22 1 0.000185928 -0.000116574 0.000354128 23 1 0.000672689 0.000137915 0.000666012 24 6 -0.000295999 -0.000710619 -0.000401173 25 6 0.000077642 -0.000307377 0.000036601 26 1 -0.000054211 0.000093941 -0.000092601 27 1 0.000167525 -0.000011266 -0.000183047 28 1 -0.000537224 -0.000006482 0.000167212 29 1 0.000269511 -0.000111074 0.000729275 30 1 -0.000009360 -0.000019318 -0.000061987 31 1 -0.000295026 -0.000061895 -0.000185247 32 1 -0.000157971 0.000062634 0.000032066 33 8 -0.000207058 0.000366867 0.000361155 34 1 -0.000086190 -0.000361857 -0.000190206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736724 RMS 0.000609747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827059 RMS 0.000801229 Search for a saddle point. Step number 20 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00915 0.00093 0.00200 0.00873 0.01330 Eigenvalues --- 0.01693 0.01719 0.01820 0.01876 0.01980 Eigenvalues --- 0.02005 0.02010 0.02040 0.02078 0.02098 Eigenvalues --- 0.02142 0.02151 0.02157 0.02166 0.02171 Eigenvalues --- 0.02185 0.02196 0.02215 0.02239 0.02291 Eigenvalues --- 0.02341 0.02576 0.05491 0.07138 0.10051 Eigenvalues --- 0.10603 0.10609 0.11505 0.15779 0.15993 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16023 0.16043 Eigenvalues --- 0.16143 0.18336 0.19702 0.22001 0.22009 Eigenvalues --- 0.22063 0.22947 0.22997 0.24045 0.24054 Eigenvalues --- 0.25001 0.25003 0.25021 0.25059 0.25388 Eigenvalues --- 0.30636 0.32915 0.34440 0.34454 0.35091 Eigenvalues --- 0.35110 0.35448 0.35475 0.35479 0.35587 Eigenvalues --- 0.35630 0.35746 0.35793 0.35811 0.35904 Eigenvalues --- 0.36136 0.38518 0.39463 0.41525 0.42314 Eigenvalues --- 0.42433 0.42646 0.43099 0.43928 0.44864 Eigenvalues --- 0.45420 0.45731 0.46018 0.46567 0.47903 Eigenvalues --- 0.48596 0.51464 0.53410 0.54012 0.79714 Eigenvalues --- 0.80551 Eigenvectors required to have negative eigenvalues: R16 D66 D68 D65 D67 1 0.68553 0.27782 0.27692 0.22267 0.22177 D33 A25 D22 D37 D25 1 -0.19017 -0.17413 0.15102 -0.14922 0.13783 RFO step: Lambda0=4.859339386D-05 Lambda=-4.55451968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04339823 RMS(Int)= 0.00113189 Iteration 2 RMS(Cart)= 0.00120168 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69812 0.00077 0.00000 0.00105 0.00105 2.69917 R2 2.05455 0.00003 0.00000 0.00007 0.00007 2.05462 R3 2.06506 -0.00013 0.00000 -0.00022 -0.00022 2.06484 R4 2.06515 -0.00013 0.00000 -0.00025 -0.00025 2.06490 R5 2.57329 0.00235 0.00000 0.00317 0.00317 2.57647 R6 2.63913 0.00106 0.00000 0.00134 0.00134 2.64047 R7 2.64249 -0.00001 0.00000 -0.00017 -0.00017 2.64232 R8 2.62666 0.00061 0.00000 0.00128 0.00128 2.62794 R9 2.04351 -0.00070 0.00000 -0.00128 -0.00128 2.04223 R10 2.64305 0.00014 0.00000 -0.00021 -0.00022 2.64284 R11 2.04755 -0.00055 0.00000 -0.00135 -0.00135 2.04620 R12 2.76518 0.00210 0.00000 0.00729 0.00729 2.77246 R13 2.65325 -0.00004 0.00000 -0.00022 -0.00022 2.65303 R14 2.61163 0.00086 0.00000 0.00600 0.00600 2.61763 R15 2.04005 0.00053 0.00000 0.00107 0.00107 2.04112 R16 4.13560 -0.00002 0.00000 -0.05488 -0.05488 4.08072 R17 2.68441 -0.00089 0.00000 -0.00300 -0.00300 2.68141 R18 2.04986 -0.00030 0.00000 -0.00061 -0.00061 2.04925 R19 2.69306 0.00054 0.00000 0.00221 0.00221 2.69527 R20 2.69566 -0.00061 0.00000 0.00032 0.00032 2.69598 R21 2.59244 -0.00031 0.00000 -0.00098 -0.00098 2.59147 R22 2.04850 -0.00007 0.00000 -0.00010 -0.00010 2.04840 R23 2.65719 -0.00007 0.00000 0.00043 0.00042 2.65762 R24 2.04136 0.00026 0.00000 0.00076 0.00076 2.04212 R25 2.65792 -0.00039 0.00000 0.00001 0.00001 2.65792 R26 2.67740 -0.00132 0.00000 -0.00368 -0.00368 2.67372 R27 2.59268 0.00003 0.00000 -0.00043 -0.00043 2.59226 R28 2.04171 0.00023 0.00000 0.00047 0.00047 2.04218 R29 2.04355 0.00051 0.00000 0.00102 0.00102 2.04457 R30 2.35827 0.00121 0.00000 0.00201 0.00201 2.36028 R31 2.35808 0.00123 0.00000 0.00229 0.00229 2.36037 R32 2.61451 0.00019 0.00000 0.00044 0.00044 2.61495 R33 2.04939 -0.00019 0.00000 -0.00044 -0.00044 2.04894 R34 2.04706 0.00001 0.00000 0.00006 0.00006 2.04712 R35 1.82536 -0.00015 0.00000 -0.00050 -0.00050 1.82486 A1 1.84741 -0.00006 0.00000 -0.00086 -0.00086 1.84655 A2 1.93794 0.00041 0.00000 0.00215 0.00214 1.94008 A3 1.94011 -0.00003 0.00000 -0.00028 -0.00029 1.93983 A4 1.91180 -0.00023 0.00000 -0.00087 -0.00087 1.91093 A5 1.91189 -0.00013 0.00000 -0.00079 -0.00079 1.91110 A6 1.91353 0.00003 0.00000 0.00056 0.00056 1.91409 A7 2.05540 0.00483 0.00000 0.01227 0.01227 2.06767 A8 2.16708 0.00269 0.00000 0.00712 0.00711 2.17419 A9 2.02995 -0.00153 0.00000 -0.00377 -0.00378 2.02617 A10 2.08605 -0.00116 0.00000 -0.00322 -0.00324 2.08281 A11 2.08922 0.00036 0.00000 0.00126 0.00125 2.09047 A12 2.11117 0.00016 0.00000 0.00062 0.00063 2.11180 A13 2.08279 -0.00052 0.00000 -0.00188 -0.00188 2.08092 A14 2.12481 0.00047 0.00000 0.00169 0.00168 2.12649 A15 2.06339 -0.00034 0.00000 -0.00163 -0.00162 2.06176 A16 2.09493 -0.00013 0.00000 -0.00009 -0.00009 2.09484 A17 2.15096 0.00125 0.00000 0.00405 0.00405 2.15501 A18 2.04981 -0.00095 0.00000 -0.00314 -0.00316 2.04665 A19 2.08241 -0.00029 0.00000 -0.00092 -0.00092 2.08149 A20 2.14842 0.00110 0.00000 0.00393 0.00388 2.15230 A21 1.98709 0.00001 0.00000 -0.00059 -0.00064 1.98645 A22 1.66241 -0.00035 0.00000 0.00876 0.00873 1.67114 A23 2.07226 -0.00108 0.00000 -0.00993 -0.00996 2.06231 A24 1.91558 0.00017 0.00000 0.00164 0.00161 1.91719 A25 1.47014 -0.00010 0.00000 0.00469 0.00471 1.47485 A26 2.19660 -0.00177 0.00000 -0.00645 -0.00646 2.19014 A27 2.06814 0.00116 0.00000 0.00410 0.00409 2.07223 A28 2.01827 0.00060 0.00000 0.00224 0.00223 2.02051 A29 2.08333 0.00148 0.00000 0.00510 0.00510 2.08843 A30 2.16872 -0.00197 0.00000 -0.00580 -0.00580 2.16293 A31 2.03113 0.00049 0.00000 0.00070 0.00070 2.03183 A32 2.13336 -0.00027 0.00000 -0.00043 -0.00043 2.13292 A33 2.06895 0.00023 0.00000 0.00053 0.00053 2.06948 A34 2.08088 0.00004 0.00000 -0.00010 -0.00010 2.08078 A35 2.09003 -0.00043 0.00000 -0.00087 -0.00087 2.08916 A36 2.10900 0.00019 0.00000 0.00024 0.00024 2.10924 A37 2.08416 0.00024 0.00000 0.00063 0.00063 2.08479 A38 2.08929 0.00073 0.00000 0.00164 0.00164 2.09093 A39 2.09573 0.00009 0.00000 0.00047 0.00047 2.09620 A40 2.09815 -0.00082 0.00000 -0.00210 -0.00210 2.09605 A41 2.09730 -0.00027 0.00000 -0.00054 -0.00054 2.09676 A42 2.08116 0.00015 0.00000 0.00017 0.00017 2.08133 A43 2.10471 0.00012 0.00000 0.00037 0.00037 2.10508 A44 2.12519 -0.00025 0.00000 -0.00048 -0.00048 2.12471 A45 2.09176 -0.00032 0.00000 -0.00229 -0.00230 2.08947 A46 2.06617 0.00056 0.00000 0.00282 0.00281 2.06898 A47 2.08401 -0.00172 0.00000 -0.00485 -0.00485 2.07916 A48 2.08783 -0.00258 0.00000 -0.00727 -0.00727 2.08055 A49 2.11134 0.00430 0.00000 0.01213 0.01213 2.12347 A50 2.12227 0.00071 0.00000 0.00216 0.00215 2.12442 A51 2.08172 -0.00051 0.00000 -0.00182 -0.00181 2.07990 A52 2.07917 -0.00019 0.00000 -0.00032 -0.00032 2.07886 A53 2.09398 0.00058 0.00000 0.00150 0.00150 2.09547 A54 2.07812 -0.00040 0.00000 -0.00128 -0.00128 2.07684 A55 2.11109 -0.00018 0.00000 -0.00022 -0.00022 2.11087 A56 1.71538 -0.00067 0.00000 -0.01396 -0.01396 1.70142 D1 -3.13676 -0.00012 0.00000 -0.00102 -0.00102 -3.13778 D2 -1.06343 -0.00021 0.00000 -0.00143 -0.00143 -1.06486 D3 1.07182 0.00010 0.00000 0.00059 0.00059 1.07241 D4 0.00698 -0.00023 0.00000 -0.01123 -0.01124 -0.00426 D5 3.13376 0.00013 0.00000 -0.00153 -0.00152 3.13224 D6 3.13962 0.00016 0.00000 0.00261 0.00264 -3.14092 D7 0.00248 0.00014 0.00000 0.00185 0.00187 0.00435 D8 0.01329 -0.00021 0.00000 -0.00737 -0.00737 0.00592 D9 -3.12386 -0.00023 0.00000 -0.00813 -0.00814 -3.13200 D10 -3.13454 -0.00018 0.00000 -0.00282 -0.00278 -3.13732 D11 0.00644 -0.00024 0.00000 -0.00448 -0.00445 0.00198 D12 -0.00703 0.00019 0.00000 0.00649 0.00649 -0.00054 D13 3.13395 0.00013 0.00000 0.00483 0.00482 3.13876 D14 -0.00148 -0.00002 0.00000 -0.00115 -0.00115 -0.00263 D15 -3.13137 0.00007 0.00000 0.00157 0.00157 -3.12980 D16 3.13574 -0.00000 0.00000 -0.00039 -0.00038 3.13536 D17 0.00585 0.00009 0.00000 0.00233 0.00233 0.00818 D18 3.11997 0.00014 0.00000 0.00664 0.00663 3.12660 D19 -0.01608 0.00026 0.00000 0.01021 0.01021 -0.00588 D20 -0.03354 0.00005 0.00000 0.00386 0.00386 -0.02968 D21 3.11359 0.00017 0.00000 0.00744 0.00743 3.12103 D22 -0.43047 -0.00017 0.00000 -0.01617 -0.01620 -0.44667 D23 3.12502 0.00001 0.00000 0.00347 0.00348 3.12850 D24 1.62399 0.00027 0.00000 -0.00546 -0.00545 1.61854 D25 2.70548 -0.00029 0.00000 -0.01982 -0.01985 2.68563 D26 -0.02221 -0.00011 0.00000 -0.00018 -0.00017 -0.02239 D27 -1.52324 0.00015 0.00000 -0.00911 -0.00910 -1.53234 D28 0.02252 -0.00027 0.00000 -0.01111 -0.01111 0.01141 D29 -3.12677 -0.00012 0.00000 -0.00630 -0.00630 -3.13306 D30 -3.11376 -0.00016 0.00000 -0.00769 -0.00770 -3.12146 D31 0.02014 -0.00001 0.00000 -0.00289 -0.00289 0.01725 D32 -2.94601 0.00018 0.00000 0.01586 0.01584 -2.93016 D33 0.21651 0.00022 0.00000 0.02269 0.02268 0.23918 D34 -0.23728 0.00027 0.00000 -0.00241 -0.00238 -0.23967 D35 2.92523 0.00030 0.00000 0.00442 0.00445 2.92968 D36 1.40870 -0.00019 0.00000 0.00022 0.00021 1.40891 D37 -1.71197 -0.00015 0.00000 0.00705 0.00704 -1.70492 D38 -2.95718 -0.00029 0.00000 0.11734 0.11735 -2.83983 D39 -0.72322 0.00085 0.00000 0.12707 0.12708 -0.59614 D40 1.34493 -0.00032 0.00000 0.11828 0.11827 1.46320 D41 3.07371 0.00029 0.00000 0.02481 0.02481 3.09852 D42 -0.06910 0.00028 0.00000 0.02623 0.02623 -0.04287 D43 -0.08827 0.00026 0.00000 0.01818 0.01818 -0.07009 D44 3.05210 0.00026 0.00000 0.01960 0.01960 3.07170 D45 -3.13086 0.00002 0.00000 -0.00064 -0.00064 -3.13150 D46 0.00921 -0.00003 0.00000 -0.00206 -0.00205 0.00716 D47 0.01185 0.00003 0.00000 -0.00195 -0.00195 0.00990 D48 -3.13126 -0.00003 0.00000 -0.00336 -0.00337 -3.13462 D49 3.13180 -0.00002 0.00000 -0.00181 -0.00180 3.13000 D50 -0.02226 0.00008 0.00000 0.00297 0.00297 -0.01930 D51 -0.01098 -0.00002 0.00000 -0.00042 -0.00042 -0.01140 D52 3.11814 0.00008 0.00000 0.00436 0.00435 3.12249 D53 -0.00453 -0.00002 0.00000 0.00189 0.00189 -0.00265 D54 3.13957 -0.00006 0.00000 -0.00008 -0.00008 3.13949 D55 3.13859 0.00004 0.00000 0.00331 0.00331 -3.14129 D56 -0.00050 -0.00000 0.00000 0.00134 0.00134 0.00085 D57 -0.00420 0.00001 0.00000 0.00055 0.00055 -0.00365 D58 -3.13992 -0.00001 0.00000 -0.00064 -0.00064 -3.14056 D59 3.13492 0.00005 0.00000 0.00248 0.00249 3.13741 D60 -0.00080 0.00003 0.00000 0.00130 0.00130 0.00050 D61 0.00501 -0.00001 0.00000 -0.00286 -0.00286 0.00216 D62 -3.12991 -0.00005 0.00000 -0.00398 -0.00398 -3.13389 D63 3.14073 0.00002 0.00000 -0.00166 -0.00166 3.13906 D64 0.00580 -0.00002 0.00000 -0.00278 -0.00279 0.00302 D65 -0.03104 0.00002 0.00000 0.01811 0.01811 -0.01292 D66 3.10816 0.00039 0.00000 0.01707 0.01707 3.12523 D67 3.11646 -0.00001 0.00000 0.01691 0.01691 3.13337 D68 -0.02753 0.00036 0.00000 0.01587 0.01587 -0.01166 D69 0.00288 0.00002 0.00000 0.00279 0.00279 0.00566 D70 -3.12642 -0.00008 0.00000 -0.00189 -0.00189 -3.12831 D71 3.13771 0.00005 0.00000 0.00392 0.00392 -3.14156 D72 0.00841 -0.00004 0.00000 -0.00075 -0.00076 0.00765 D73 -0.01130 0.00005 0.00000 0.00292 0.00292 -0.00837 D74 3.13093 0.00011 0.00000 0.00461 0.00463 3.13556 D75 3.13797 -0.00010 0.00000 -0.00187 -0.00188 3.13610 D76 -0.00299 -0.00004 0.00000 -0.00018 -0.00017 -0.00316 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.257467 0.001800 NO RMS Displacement 0.043384 0.001200 NO Predicted change in Energy=-2.143740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041142 0.074917 -0.055113 2 8 0 -0.043362 0.089668 1.373148 3 6 0 1.151664 0.018954 2.025676 4 6 0 2.395151 -0.072935 1.395063 5 6 0 3.554282 -0.140487 2.160403 6 6 0 3.517872 -0.116215 3.558248 7 6 0 4.715923 -0.203634 4.400555 8 6 0 5.891827 -0.810031 3.990328 9 6 0 6.986594 -1.137699 4.831463 10 6 0 8.119485 -1.810508 4.285433 11 6 0 9.200456 -2.162287 5.052466 12 6 0 9.210878 -1.854515 6.424687 13 6 0 8.115567 -1.184828 6.999219 14 6 0 7.038885 -0.834845 6.224620 15 1 0 6.215827 -0.309394 6.690528 16 1 0 8.136057 -0.946342 8.053052 17 7 0 10.322280 -2.212364 7.223804 18 8 0 11.281292 -2.814499 6.696786 19 8 0 10.321576 -1.915199 8.436991 20 1 0 10.046694 -2.673476 4.616172 21 1 0 8.119534 -2.051791 3.228659 22 1 0 6.019556 -1.041597 2.938654 23 1 0 4.508813 -0.157242 5.459609 24 6 0 2.257048 -0.012929 4.167058 25 6 0 1.092392 0.048849 3.422353 26 1 0 0.125606 0.122842 3.905429 27 1 0 2.193480 0.016594 5.249045 28 1 0 4.504208 -0.199859 1.644096 29 1 0 2.472755 -0.089149 0.317274 30 1 0 -1.084410 0.143422 -0.353487 31 1 0 0.509874 0.928376 -0.457491 32 1 0 0.387760 -0.853869 -0.439021 33 8 0 5.012866 1.928051 4.576223 34 1 0 5.931273 1.903027 4.873592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428339 0.000000 3 C 2.399083 1.363407 0.000000 4 C 2.839083 2.444026 1.397274 0.000000 5 C 4.228710 3.689957 2.411669 1.390646 0.000000 6 C 5.075380 4.183232 2.822408 2.437570 1.398530 7 C 6.523821 5.648187 4.288770 3.799481 2.524219 8 C 7.235250 6.548706 5.197713 4.416498 3.043194 9 C 8.645122 7.930110 6.576983 5.833003 4.462035 10 C 9.433504 8.872662 7.550097 6.643899 5.305261 11 C 10.793497 10.200826 8.871433 8.003385 6.658151 12 C 11.459075 10.720954 9.370812 8.655940 7.288284 13 C 10.857369 9.992253 8.641827 8.084926 6.731278 14 C 9.507339 8.634218 7.281448 6.743100 5.398374 15 H 9.208747 8.222604 6.893069 6.534174 5.256841 16 H 11.560791 10.611189 9.275926 8.834572 7.507688 17 N 12.869142 12.123368 10.774949 10.069298 8.702672 18 O 13.495718 12.846132 11.509001 10.704577 9.350711 19 O 13.544827 12.702335 11.354876 10.761548 9.399012 20 H 11.451594 10.952689 9.647871 8.699682 7.389062 21 H 9.050010 8.640696 7.367928 6.328231 5.063178 22 H 6.851373 6.363140 5.065044 4.056759 2.737745 23 H 7.153191 6.122289 4.805559 4.582053 3.434555 24 C 4.807922 3.620544 2.410064 2.776081 2.392854 25 C 3.657642 2.343255 1.398254 2.412865 2.772953 26 H 3.964339 2.538128 2.144075 3.389852 3.856200 27 H 5.755955 4.475642 3.387550 3.860293 3.378781 28 H 4.860352 4.564825 3.381277 2.127499 1.082801 29 H 2.546620 2.734537 2.162315 1.080701 2.137630 30 H 1.087257 2.016913 3.267405 3.900202 5.283721 31 H 1.092667 2.088239 2.721224 2.826456 4.155029 32 H 1.092697 2.088082 2.723987 2.829018 4.158460 33 O 7.101153 6.261372 5.005879 4.579974 3.498929 34 H 7.956372 7.158047 5.874098 5.339359 4.145773 6 7 8 9 10 6 C 0.000000 7 C 1.467124 0.000000 8 C 2.510724 1.385190 0.000000 9 C 3.833607 2.492811 1.418940 0.000000 10 C 4.957244 3.765571 2.459776 1.426275 0.000000 11 C 6.221805 4.936835 3.728775 2.449450 1.371345 12 C 6.606700 5.198763 4.246546 2.828361 2.401975 13 C 5.841320 4.390145 3.760175 2.444579 2.784982 14 C 4.474763 3.020230 2.511657 1.426654 2.424883 15 H 4.138533 2.739502 2.765265 2.176303 3.414928 16 H 6.497693 5.058623 4.643369 3.425861 3.865490 17 N 8.008128 6.590673 5.661345 4.243230 3.694296 18 O 8.797833 7.429224 6.355246 4.973482 4.101177 19 O 8.563228 7.116573 6.373138 4.972569 4.700596 20 H 7.091143 5.879092 4.596415 3.430622 2.137344 21 H 5.003037 4.046429 2.661726 2.165201 1.083968 22 H 2.738367 2.130445 1.084415 2.127704 2.610505 23 H 2.144486 1.080112 2.120766 2.737748 4.141126 24 C 1.403921 2.477288 3.725348 4.906643 6.132982 25 C 2.434885 3.761729 4.908650 6.175363 7.319983 26 H 3.418355 4.628472 5.841812 7.037021 8.233125 27 H 2.151846 2.670422 3.993174 4.947798 6.275697 28 H 2.154956 2.764581 2.793314 4.147420 4.758264 29 H 3.405424 4.660268 5.069620 6.469320 7.113010 30 H 6.045666 7.507678 8.273190 9.678124 10.490429 31 H 5.124977 6.524793 7.195177 8.613339 9.375660 32 H 5.130292 6.525129 7.065112 8.450040 9.111268 33 O 2.729525 2.159425 2.934781 3.655075 4.869544 34 H 3.410568 2.477672 2.853488 3.218928 4.350235 11 12 13 14 15 11 C 0.000000 12 C 1.406351 0.000000 13 C 2.433569 1.406512 0.000000 14 C 2.794358 2.407760 1.371764 0.000000 15 H 3.876141 3.380592 2.114400 1.081940 0.000000 16 H 3.408077 2.152114 1.080676 2.135271 2.439151 17 N 2.444526 1.414870 2.444556 3.698190 4.557262 18 O 2.731126 2.298309 3.573389 4.705315 5.651065 19 O 3.573930 2.299283 2.732601 4.103391 4.741933 20 H 1.080641 2.154068 3.409433 3.874865 4.956549 21 H 2.122939 3.382978 3.868948 3.409477 4.317937 22 H 3.980235 4.795602 4.571866 3.446643 3.827689 23 H 5.118348 5.091319 4.054011 2.728672 2.110025 24 C 7.322199 7.539502 6.611863 5.270206 4.704011 25 C 8.560788 8.862653 7.977526 6.632827 6.087601 26 H 9.428172 9.633213 8.667239 7.354539 6.710768 27 H 7.340563 7.357109 6.291076 5.015440 4.285255 28 H 6.125590 6.909753 6.533714 5.273423 5.329926 29 H 8.484214 9.263871 8.814206 7.503488 7.394421 30 H 11.845636 12.487128 11.851840 10.498401 10.154636 31 H 10.744210 11.437497 10.858855 9.507237 9.229526 32 H 10.465754 11.223155 10.731074 9.414985 9.224603 33 O 5.873124 5.945413 5.018733 3.802047 3.305081 34 H 5.219802 5.223105 4.338695 3.247772 2.876983 16 17 18 19 20 16 H 0.000000 17 N 2.658954 0.000000 18 O 3.901535 1.249007 0.000000 19 O 2.421278 1.249052 2.181309 0.000000 20 H 4.294842 2.662389 2.423443 3.905023 0.000000 21 H 4.949450 4.564982 4.754613 5.656357 2.454716 22 H 5.535858 6.184387 6.704671 7.035785 4.657782 23 H 4.528303 6.413448 7.379573 6.763389 6.140924 24 C 7.108794 8.901078 9.781887 9.321351 8.243712 25 C 8.488050 10.234987 11.078555 10.685594 9.434818 26 H 9.083682 10.974378 11.868825 11.342244 10.332112 27 H 6.641078 8.657096 9.628051 8.942079 8.325261 28 H 7.404207 8.308627 8.848440 9.106459 6.758045 29 H 9.625489 10.668798 11.212316 11.439767 9.084262 30 H 12.524955 13.895238 14.538440 14.546716 12.511351 31 H 11.580267 12.851065 13.461659 13.545008 11.387113 32 H 11.496085 12.619790 13.169392 13.363785 11.052645 33 O 5.486784 7.234819 8.141360 7.606478 6.820196 34 H 4.805096 6.460719 7.362187 6.822861 6.160140 21 22 23 24 25 21 H 0.000000 22 H 2.348297 0.000000 23 H 4.647984 3.069144 0.000000 24 C 6.277443 4.089450 2.600377 0.000000 25 C 7.336956 5.069515 3.983067 1.383772 0.000000 26 H 8.312035 6.085165 4.659016 2.151728 1.083288 27 H 6.593806 4.593096 2.331378 1.084255 2.133129 28 H 4.360169 2.163489 3.815754 3.383786 3.855456 29 H 6.649378 4.512049 5.531164 3.856575 3.400877 30 H 10.117475 7.918889 8.072585 5.623621 4.359401 31 H 8.965268 6.765442 7.223722 5.032408 4.020707 32 H 8.641020 6.569708 7.229261 5.041566 4.027607 33 O 5.225558 3.537495 2.320105 3.395490 4.498103 34 H 4.809872 3.524570 2.571287 4.203571 5.381342 26 27 28 29 30 26 H 0.000000 27 H 2.468339 0.000000 28 H 4.938615 4.287420 0.000000 29 H 4.292890 4.940803 2.428891 0.000000 30 H 4.427519 6.492227 5.944815 3.627318 0.000000 31 H 4.453270 6.019172 4.652343 2.342760 1.780087 32 H 4.460598 6.030956 4.659641 2.346058 1.780222 33 O 5.253005 3.472073 3.658430 5.353495 8.041375 34 H 6.149161 4.203652 4.109537 6.057239 8.924033 31 32 33 34 31 H 0.000000 32 H 1.786520 0.000000 33 O 6.827487 7.367725 0.000000 34 H 7.665635 8.158117 0.965674 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982414 1.190879 -0.085791 2 8 0 -6.281081 0.038055 -0.554064 3 6 0 -4.935077 -0.031827 -0.348468 4 6 0 -4.178283 0.954107 0.289945 5 6 0 -2.807446 0.779679 0.445757 6 6 0 -2.151988 -0.365361 -0.018079 7 6 0 -0.706119 -0.578221 0.110779 8 6 0 0.209375 0.456524 0.210409 9 6 0 1.617341 0.324744 0.093548 10 6 0 2.443156 1.485432 0.164907 11 6 0 3.807838 1.419892 0.046853 12 6 0 4.431327 0.174517 -0.148407 13 6 0 3.651971 -0.994333 -0.216747 14 6 0 2.287542 -0.920354 -0.095937 15 1 0 1.714197 -1.836835 -0.139887 16 1 0 4.140894 -1.947403 -0.359830 17 7 0 5.838818 0.096865 -0.270052 18 8 0 6.512608 1.147131 -0.215574 19 8 0 6.376475 -1.019791 -0.425406 20 1 0 4.412432 2.313853 0.102382 21 1 0 1.970696 2.449413 0.314937 22 1 0 -0.154811 1.456474 0.418798 23 1 0 -0.366859 -1.522238 -0.289691 24 6 0 -2.936562 -1.345414 -0.646515 25 6 0 -4.300659 -1.186668 -0.816410 26 1 0 -4.893148 -1.948665 -1.308172 27 1 0 -2.461305 -2.249323 -1.010778 28 1 0 -2.248655 1.555323 0.954270 29 1 0 -4.642377 1.853127 0.669806 30 1 0 -8.024741 1.031142 -0.350679 31 1 0 -6.893403 1.293285 0.998418 32 1 0 -6.617513 2.098777 -0.572161 33 8 0 -0.810955 -1.647272 1.984080 34 1 0 0.116464 -1.551558 2.235593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002458 0.0988708 0.0954753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.0188589661 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.11D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.62D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999917 0.012865 -0.000058 -0.000125 Ang= 1.47 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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2138 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2644 630. Error on total polarization charges = 0.02564 SCF Done: E(RB3LYP) = -935.952595768 A.U. after 14 cycles NFock= 14 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 0.000085337 -0.000060624 0.000053074 2 8 0.000124504 -0.000033842 0.000081964 3 6 -0.000074102 0.000252395 -0.000128721 4 6 -0.000079120 -0.000015800 0.000047660 5 6 0.000011613 -0.000079830 0.000063796 6 6 0.000034365 -0.000109457 0.000018260 7 6 -0.000216856 0.001572549 0.000170988 8 6 0.000621809 -0.000356537 0.000017751 9 6 -0.000546338 0.000054386 -0.000314746 10 6 0.000270642 -0.000040161 0.000011015 11 6 -0.000294509 -0.000046054 -0.000282152 12 6 0.000308486 -0.000238411 0.000321579 13 6 -0.000251874 0.000142940 -0.000116283 14 6 0.000115928 -0.000008350 0.000288657 15 1 0.000034064 -0.000010623 -0.000002181 16 1 0.000019919 0.000011910 -0.000044523 17 7 -0.000598286 0.000860435 -0.000775242 18 8 0.000347931 -0.000246346 0.000424421 19 8 0.000365339 -0.000449708 0.000365243 20 1 -0.000056355 0.000009819 0.000040622 21 1 -0.000018244 0.000030802 -0.000019175 22 1 -0.000061152 0.000012549 -0.000067268 23 1 -0.000057803 -0.000182420 -0.000076537 24 6 -0.000057866 0.000064010 0.000018893 25 6 0.000043085 -0.000090970 0.000074909 26 1 0.000001112 0.000008052 -0.000000046 27 1 -0.000015258 0.000001649 0.000027099 28 1 0.000072952 -0.000063511 -0.000032239 29 1 -0.000013779 -0.000022463 -0.000079911 30 1 0.000004389 -0.000016740 0.000010907 31 1 0.000016101 0.000011687 0.000022392 32 1 0.000021173 0.000000044 -0.000019718 33 8 -0.000177487 -0.000736230 0.000003335 34 1 0.000020278 -0.000225148 -0.000103820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572549 RMS 0.000272674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981114 RMS 0.000155612 Search for a saddle point. Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 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 --- -0.00861 0.00124 0.00420 0.00854 0.01329 Eigenvalues --- 0.01697 0.01719 0.01824 0.01876 0.01982 Eigenvalues --- 0.02004 0.02005 0.02040 0.02062 0.02098 Eigenvalues --- 0.02142 0.02150 0.02157 0.02166 0.02171 Eigenvalues --- 0.02185 0.02195 0.02215 0.02239 0.02291 Eigenvalues --- 0.02365 0.02482 0.05461 0.07126 0.10049 Eigenvalues --- 0.10603 0.10623 0.11403 0.15751 0.15992 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16026 0.16040 Eigenvalues --- 0.16144 0.18352 0.19694 0.22002 0.22009 Eigenvalues --- 0.22060 0.22947 0.22999 0.24046 0.24058 Eigenvalues --- 0.24999 0.25002 0.25017 0.25060 0.25420 Eigenvalues --- 0.30637 0.32947 0.34440 0.34455 0.35100 Eigenvalues --- 0.35117 0.35448 0.35477 0.35479 0.35587 Eigenvalues --- 0.35632 0.35747 0.35793 0.35812 0.35904 Eigenvalues --- 0.36138 0.38519 0.39465 0.41523 0.42320 Eigenvalues --- 0.42436 0.42619 0.43101 0.43897 0.44857 Eigenvalues --- 0.45419 0.45728 0.46022 0.46572 0.47908 Eigenvalues --- 0.48596 0.51461 0.53466 0.54012 0.79702 Eigenvalues --- 0.80527 Eigenvectors required to have negative eigenvalues: R16 D40 D38 D39 D22 1 0.72327 -0.27448 -0.26085 -0.24405 0.18403 D25 A25 D24 D33 D34 1 0.17221 -0.16469 0.13873 -0.13604 0.13036 RFO step: Lambda0=7.851395389D-05 Lambda=-2.73125174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01736893 RMS(Int)= 0.00010676 Iteration 2 RMS(Cart)= 0.00020680 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69917 -0.00006 0.00000 -0.00011 -0.00011 2.69906 R2 2.05462 -0.00001 0.00000 -0.00007 -0.00007 2.05454 R3 2.06484 0.00001 0.00000 0.00001 0.00001 2.06485 R4 2.06490 0.00002 0.00000 0.00001 0.00001 2.06491 R5 2.57647 -0.00030 0.00000 -0.00062 -0.00062 2.57584 R6 2.64047 -0.00011 0.00000 0.00011 0.00011 2.64058 R7 2.64232 0.00006 0.00000 0.00008 0.00008 2.64240 R8 2.62794 -0.00008 0.00000 -0.00044 -0.00044 2.62750 R9 2.04223 0.00008 0.00000 0.00011 0.00011 2.04234 R10 2.64284 -0.00007 0.00000 0.00071 0.00071 2.64355 R11 2.04620 0.00008 0.00000 -0.00003 -0.00003 2.04617 R12 2.77246 -0.00024 0.00000 -0.00242 -0.00242 2.77005 R13 2.65303 0.00004 0.00000 0.00040 0.00039 2.65342 R14 2.61763 0.00039 0.00000 -0.00417 -0.00417 2.61346 R15 2.04112 -0.00007 0.00000 -0.00037 -0.00037 2.04075 R16 4.08072 -0.00098 0.00000 0.05889 0.05889 4.13961 R17 2.68141 -0.00031 0.00000 0.00166 0.00166 2.68307 R18 2.04925 0.00006 0.00000 -0.00012 -0.00012 2.04913 R19 2.69527 0.00010 0.00000 -0.00115 -0.00115 2.69412 R20 2.69598 0.00022 0.00000 -0.00140 -0.00140 2.69458 R21 2.59147 -0.00010 0.00000 0.00048 0.00048 2.59194 R22 2.04840 0.00001 0.00000 -0.00006 -0.00006 2.04834 R23 2.65762 0.00025 0.00000 -0.00035 -0.00035 2.65727 R24 2.04212 -0.00007 0.00000 -0.00027 -0.00027 2.04184 R25 2.65792 0.00018 0.00000 -0.00069 -0.00069 2.65723 R26 2.67372 0.00006 0.00000 0.00176 0.00176 2.67548 R27 2.59226 -0.00007 0.00000 0.00043 0.00043 2.59268 R28 2.04218 -0.00004 0.00000 0.00006 0.00006 2.04224 R29 2.04457 -0.00003 0.00000 0.00007 0.00007 2.04464 R30 2.36028 0.00021 0.00000 -0.00062 -0.00062 2.35966 R31 2.36037 0.00025 0.00000 -0.00080 -0.00080 2.35957 R32 2.61495 -0.00006 0.00000 -0.00027 -0.00027 2.61468 R33 2.04894 0.00003 0.00000 -0.00002 -0.00002 2.04892 R34 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R35 1.82486 -0.00001 0.00000 -0.00011 -0.00011 1.82475 A1 1.84655 -0.00000 0.00000 -0.00049 -0.00049 1.84606 A2 1.94008 -0.00005 0.00000 0.00003 0.00003 1.94012 A3 1.93983 0.00004 0.00000 0.00025 0.00025 1.94007 A4 1.91093 0.00002 0.00000 0.00001 0.00001 1.91093 A5 1.91110 0.00000 0.00000 0.00005 0.00005 1.91115 A6 1.91409 -0.00001 0.00000 0.00013 0.00013 1.91422 A7 2.06767 -0.00038 0.00000 -0.00002 -0.00002 2.06764 A8 2.17419 -0.00024 0.00000 -0.00013 -0.00014 2.17405 A9 2.02617 0.00014 0.00000 0.00007 0.00007 2.02623 A10 2.08281 0.00010 0.00000 0.00009 0.00008 2.08290 A11 2.09047 -0.00003 0.00000 -0.00004 -0.00004 2.09043 A12 2.11180 -0.00000 0.00000 -0.00006 -0.00006 2.11174 A13 2.08092 0.00003 0.00000 0.00010 0.00010 2.08102 A14 2.12649 -0.00004 0.00000 0.00018 0.00018 2.12667 A15 2.06176 0.00003 0.00000 -0.00037 -0.00037 2.06140 A16 2.09484 0.00001 0.00000 0.00019 0.00019 2.09503 A17 2.15501 -0.00027 0.00000 0.00044 0.00044 2.15546 A18 2.04665 0.00012 0.00000 -0.00035 -0.00035 2.04629 A19 2.08149 0.00015 0.00000 -0.00010 -0.00009 2.08139 A20 2.15230 -0.00022 0.00000 0.00389 0.00383 2.15613 A21 1.98645 0.00008 0.00000 0.00235 0.00225 1.98870 A22 1.67114 0.00021 0.00000 -0.00411 -0.00409 1.66705 A23 2.06231 0.00009 0.00000 0.00241 0.00232 2.06463 A24 1.91719 -0.00008 0.00000 -0.00172 -0.00171 1.91548 A25 1.47485 0.00003 0.00000 -0.01537 -0.01536 1.45949 A26 2.19014 0.00006 0.00000 -0.00041 -0.00041 2.18973 A27 2.07223 -0.00011 0.00000 0.00094 0.00094 2.07317 A28 2.02051 0.00005 0.00000 -0.00050 -0.00050 2.02001 A29 2.08843 -0.00007 0.00000 -0.00007 -0.00007 2.08836 A30 2.16293 0.00017 0.00000 -0.00088 -0.00088 2.16205 A31 2.03183 -0.00010 0.00000 0.00094 0.00094 2.03277 A32 2.13292 0.00004 0.00000 -0.00034 -0.00034 2.13258 A33 2.06948 -0.00005 0.00000 0.00027 0.00027 2.06975 A34 2.08078 0.00001 0.00000 0.00007 0.00007 2.08085 A35 2.08916 0.00013 0.00000 -0.00038 -0.00038 2.08878 A36 2.10924 -0.00005 0.00000 0.00019 0.00019 2.10943 A37 2.08479 -0.00007 0.00000 0.00019 0.00019 2.08498 A38 2.09093 -0.00021 0.00000 0.00035 0.00035 2.09128 A39 2.09620 0.00012 0.00000 0.00083 0.00083 2.09703 A40 2.09605 0.00009 0.00000 -0.00118 -0.00118 2.09487 A41 2.09676 0.00010 0.00000 -0.00012 -0.00012 2.09664 A42 2.08133 -0.00006 0.00000 0.00012 0.00012 2.08145 A43 2.10508 -0.00004 0.00000 -0.00001 -0.00001 2.10508 A44 2.12471 0.00004 0.00000 -0.00046 -0.00046 2.12426 A45 2.08947 -0.00000 0.00000 0.00002 0.00002 2.08949 A46 2.06898 -0.00003 0.00000 0.00043 0.00043 2.06941 A47 2.07916 0.00042 0.00000 0.00122 0.00121 2.08037 A48 2.08055 0.00045 0.00000 -0.00113 -0.00113 2.07942 A49 2.12347 -0.00087 0.00000 -0.00007 -0.00007 2.12339 A50 2.12442 -0.00010 0.00000 0.00011 0.00011 2.12453 A51 2.07990 0.00006 0.00000 -0.00013 -0.00013 2.07978 A52 2.07886 0.00003 0.00000 0.00001 0.00001 2.07887 A53 2.09547 -0.00005 0.00000 0.00002 0.00002 2.09549 A54 2.07684 0.00002 0.00000 -0.00010 -0.00010 2.07674 A55 2.11087 0.00002 0.00000 0.00008 0.00008 2.11095 A56 1.70142 -0.00042 0.00000 -0.00339 -0.00339 1.69803 D1 -3.13778 -0.00002 0.00000 -0.00438 -0.00438 3.14102 D2 -1.06486 -0.00002 0.00000 -0.00465 -0.00465 -1.06951 D3 1.07241 -0.00004 0.00000 -0.00429 -0.00429 1.06812 D4 -0.00426 -0.00003 0.00000 -0.00045 -0.00045 -0.00471 D5 3.13224 0.00006 0.00000 0.00518 0.00518 3.13741 D6 -3.14092 0.00007 0.00000 0.00433 0.00433 -3.13659 D7 0.00435 0.00004 0.00000 0.00338 0.00338 0.00773 D8 0.00592 -0.00002 0.00000 -0.00146 -0.00146 0.00445 D9 -3.13200 -0.00005 0.00000 -0.00242 -0.00242 -3.13441 D10 -3.13732 -0.00005 0.00000 -0.00322 -0.00322 -3.14054 D11 0.00198 -0.00005 0.00000 -0.00376 -0.00376 -0.00178 D12 -0.00054 0.00003 0.00000 0.00209 0.00209 0.00155 D13 3.13876 0.00003 0.00000 0.00155 0.00155 3.14032 D14 -0.00263 -0.00000 0.00000 0.00002 0.00002 -0.00261 D15 -3.12980 -0.00003 0.00000 -0.00020 -0.00020 -3.13000 D16 3.13536 0.00002 0.00000 0.00095 0.00095 3.13631 D17 0.00818 -0.00000 0.00000 0.00074 0.00074 0.00892 D18 3.12660 -0.00000 0.00000 0.00017 0.00017 3.12677 D19 -0.00588 0.00002 0.00000 0.00080 0.00080 -0.00508 D20 -0.02968 0.00002 0.00000 0.00039 0.00039 -0.02930 D21 3.12103 0.00005 0.00000 0.00101 0.00101 3.12203 D22 -0.44667 0.00006 0.00000 0.02942 0.02943 -0.41724 D23 3.12850 0.00015 0.00000 0.00729 0.00728 3.13577 D24 1.61854 0.00002 0.00000 0.02574 0.02574 1.64429 D25 2.68563 0.00003 0.00000 0.02879 0.02880 2.71443 D26 -0.02239 0.00013 0.00000 0.00665 0.00664 -0.01574 D27 -1.53234 -0.00001 0.00000 0.02511 0.02511 -1.50723 D28 0.01141 -0.00001 0.00000 -0.00016 -0.00016 0.01125 D29 -3.13306 -0.00002 0.00000 0.00018 0.00018 -3.13288 D30 -3.12146 0.00001 0.00000 0.00043 0.00043 -3.12103 D31 0.01725 0.00000 0.00000 0.00077 0.00077 0.01802 D32 -2.93016 0.00004 0.00000 -0.01271 -0.01272 -2.94288 D33 0.23918 0.00008 0.00000 -0.01399 -0.01400 0.22518 D34 -0.23967 -0.00006 0.00000 0.01033 0.01034 -0.22933 D35 2.92968 -0.00002 0.00000 0.00905 0.00905 2.93874 D36 1.40891 -0.00003 0.00000 -0.00817 -0.00817 1.40074 D37 -1.70492 0.00001 0.00000 -0.00946 -0.00946 -1.71438 D38 -2.83983 0.00013 0.00000 -0.02214 -0.02212 -2.86195 D39 -0.59614 -0.00004 0.00000 -0.02064 -0.02066 -0.61680 D40 1.46320 0.00007 0.00000 -0.02371 -0.02372 1.43948 D41 3.09852 0.00010 0.00000 -0.00126 -0.00126 3.09726 D42 -0.04287 0.00005 0.00000 -0.00407 -0.00407 -0.04694 D43 -0.07009 0.00006 0.00000 0.00001 0.00001 -0.07008 D44 3.07170 0.00001 0.00000 -0.00280 -0.00280 3.06890 D45 -3.13150 -0.00003 0.00000 -0.00213 -0.00213 -3.13364 D46 0.00716 -0.00002 0.00000 -0.00172 -0.00172 0.00543 D47 0.00990 0.00002 0.00000 0.00047 0.00047 0.01038 D48 -3.13462 0.00002 0.00000 0.00088 0.00088 -3.13374 D49 3.13000 0.00004 0.00000 0.00196 0.00196 3.13196 D50 -0.01930 0.00003 0.00000 0.00067 0.00067 -0.01862 D51 -0.01140 -0.00000 0.00000 -0.00077 -0.00077 -0.01216 D52 3.12249 -0.00002 0.00000 -0.00206 -0.00206 3.12044 D53 -0.00265 -0.00002 0.00000 0.00051 0.00051 -0.00214 D54 3.13949 -0.00001 0.00000 -0.00066 -0.00066 3.13883 D55 -3.14129 -0.00003 0.00000 0.00010 0.00010 -3.14119 D56 0.00085 -0.00002 0.00000 -0.00107 -0.00107 -0.00022 D57 -0.00365 0.00002 0.00000 -0.00123 -0.00123 -0.00488 D58 -3.14056 0.00001 0.00000 -0.00087 -0.00087 -3.14143 D59 3.13741 0.00000 0.00000 -0.00007 -0.00007 3.13733 D60 0.00050 -0.00000 0.00000 0.00028 0.00028 0.00078 D61 0.00216 -0.00001 0.00000 0.00094 0.00094 0.00310 D62 -3.13389 0.00001 0.00000 0.00251 0.00251 -3.13138 D63 3.13906 -0.00000 0.00000 0.00059 0.00059 3.13965 D64 0.00302 0.00001 0.00000 0.00216 0.00216 0.00517 D65 -0.01292 -0.00015 0.00000 0.01396 0.01396 0.00104 D66 3.12523 0.00033 0.00000 0.02095 0.02095 -3.13700 D67 3.13337 -0.00016 0.00000 0.01432 0.01432 -3.13550 D68 -0.01166 0.00032 0.00000 0.02130 0.02130 0.00964 D69 0.00566 -0.00000 0.00000 0.00007 0.00007 0.00573 D70 -3.12831 0.00001 0.00000 0.00135 0.00135 -3.12697 D71 -3.14156 -0.00002 0.00000 -0.00152 -0.00152 3.14011 D72 0.00765 -0.00000 0.00000 -0.00024 -0.00024 0.00741 D73 -0.00837 -0.00001 0.00000 -0.00128 -0.00128 -0.00966 D74 3.13556 -0.00001 0.00000 -0.00074 -0.00074 3.13482 D75 3.13610 -0.00000 0.00000 -0.00163 -0.00163 3.13447 D76 -0.00316 -0.00000 0.00000 -0.00108 -0.00108 -0.00424 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.089344 0.001800 NO RMS Displacement 0.017378 0.001200 NO Predicted change in Energy= 2.593147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039999 0.079347 -0.057822 2 8 0 -0.041877 0.110592 1.370113 3 6 0 1.151895 0.031535 2.023288 4 6 0 2.393894 -0.084665 1.393623 5 6 0 3.551582 -0.163953 2.159602 6 6 0 3.515663 -0.127880 3.557580 7 6 0 4.710901 -0.226698 4.400400 8 6 0 5.889054 -0.822554 3.988627 9 6 0 6.986321 -1.146044 4.829602 10 6 0 8.122876 -1.810132 4.282101 11 6 0 9.206907 -2.155138 5.048342 12 6 0 9.215199 -1.848955 6.420745 13 6 0 8.116200 -1.186869 6.996149 14 6 0 7.036728 -0.843407 6.222117 15 1 0 6.210803 -0.322404 6.688029 16 1 0 8.136268 -0.947511 8.049824 17 7 0 10.329031 -2.200282 7.221024 18 8 0 11.299396 -2.782032 6.692672 19 8 0 10.314354 -1.923780 8.438565 20 1 0 10.056169 -2.660471 4.611462 21 1 0 8.124110 -2.050036 3.225047 22 1 0 6.018878 -1.050629 2.936512 23 1 0 4.505816 -0.175975 5.459452 24 6 0 2.256149 -0.001180 4.165160 25 6 0 1.092764 0.071832 3.419752 26 1 0 0.127004 0.163212 3.901909 27 1 0 2.192901 0.038181 5.246840 28 1 0 4.500307 -0.242350 1.643653 29 1 0 2.471156 -0.111638 0.315967 30 1 0 -1.082765 0.153725 -0.356401 31 1 0 0.518317 0.923301 -0.470085 32 1 0 0.380423 -0.857557 -0.431263 33 8 0 5.005576 1.934593 4.602065 34 1 0 5.916562 1.904831 4.920871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428278 0.000000 3 C 2.398732 1.363077 0.000000 4 C 2.838561 2.443697 1.397333 0.000000 5 C 4.227957 3.689392 2.411492 1.390415 0.000000 6 C 5.075117 4.183058 2.822563 2.437815 1.398905 7 C 6.522304 5.646707 4.287641 3.798605 2.523713 8 C 7.234697 6.550062 5.199298 4.415277 3.040207 9 C 8.646252 7.933648 6.580473 5.832912 4.459914 10 C 9.435973 8.878741 7.555697 6.643928 5.302041 11 C 10.796810 10.207983 8.877821 8.003811 6.655249 12 C 11.460753 10.725770 9.375006 8.655338 7.285130 13 C 10.857504 9.994494 8.643807 8.083807 6.728616 14 C 9.506270 8.634738 7.281960 6.741361 5.395546 15 H 9.205457 8.219715 6.890401 6.531160 5.253876 16 H 11.560264 10.612265 9.276806 8.833141 7.505199 17 N 12.872261 12.129676 10.780413 10.069799 8.700485 18 O 13.503279 12.857737 11.519162 10.708113 9.350491 19 O 13.543033 12.702488 11.354721 10.758589 9.394543 20 H 11.456065 10.961554 9.655653 8.700559 7.386059 21 H 9.053407 8.648262 7.374886 6.328679 5.059693 22 H 6.852217 6.366694 5.068785 4.056366 2.734471 23 H 7.153317 6.122608 4.806149 4.582523 3.435071 24 C 4.807532 3.620180 2.409993 2.776213 2.393095 25 C 3.657421 2.343060 1.398296 2.413012 2.772969 26 H 3.964138 2.537967 2.144052 3.389945 3.856216 27 H 5.755604 4.475320 3.387481 3.860410 3.379040 28 H 4.859309 4.564080 3.380975 2.127053 1.082787 29 H 2.545995 2.734217 2.162381 1.080760 2.137534 30 H 1.087218 2.016472 3.266735 3.899560 5.282837 31 H 1.092674 2.088215 2.722788 2.829698 4.159095 32 H 1.092704 2.088206 2.722218 2.825179 4.153302 33 O 7.114374 6.264924 5.012242 4.603519 3.533216 34 H 7.974985 7.164507 5.882794 5.367379 4.183013 6 7 8 9 10 6 C 0.000000 7 C 1.465845 0.000000 8 C 2.510251 1.382984 0.000000 9 C 3.834080 2.491375 1.419817 0.000000 10 C 4.957955 3.763354 2.459959 1.425668 0.000000 11 C 6.222733 4.934854 3.729199 2.448902 1.371597 12 C 6.606400 5.196365 4.246402 2.827315 2.401764 13 C 5.840390 4.388155 3.760065 2.443812 2.784700 14 C 4.473213 3.018021 2.511188 1.425913 2.424446 15 H 4.135375 2.737173 2.764135 2.175675 3.414360 16 H 6.496310 5.056779 4.643157 3.425146 3.865234 17 N 8.008599 6.588957 5.662148 4.243115 3.695485 18 O 8.801127 7.429167 6.357926 4.974948 4.104354 19 O 8.559875 7.112352 6.371650 4.970441 4.700179 20 H 7.092454 5.877048 4.596815 3.430020 2.137563 21 H 5.004303 4.044257 2.661812 2.164801 1.083936 22 H 2.739212 2.128998 1.084352 2.128107 2.610414 23 H 2.144722 1.079919 2.120079 2.736905 4.140018 24 C 1.404130 2.476287 3.728782 4.911896 6.140396 25 C 2.435020 3.760546 4.912020 6.181013 7.328569 26 H 3.418524 4.627378 5.846407 7.044501 8.244550 27 H 2.151947 2.669634 3.998189 4.955134 6.285825 28 H 2.155399 2.764823 2.786425 4.140919 4.747880 29 H 3.405777 4.659645 5.067136 6.467582 7.110348 30 H 6.045171 7.505894 8.272766 9.679576 10.493630 31 H 5.129439 6.528543 7.195341 8.614171 9.374660 32 H 5.125722 6.518894 7.062695 8.449723 9.114207 33 O 2.750379 2.190590 2.959510 3.669530 4.882920 34 H 3.428526 2.503582 2.882440 3.234278 4.367700 11 12 13 14 15 11 C 0.000000 12 C 1.406166 0.000000 13 C 2.433338 1.406145 0.000000 14 C 2.794291 2.407554 1.371989 0.000000 15 H 3.876097 3.380561 2.114894 1.081975 0.000000 16 H 3.407862 2.151882 1.080707 2.135495 2.439807 17 N 2.445761 1.415804 2.444217 3.698404 4.557446 18 O 2.734104 2.299665 3.573427 4.706382 5.651865 19 O 3.574014 2.298987 2.730473 4.101546 4.740033 20 H 1.080496 2.153901 3.409063 3.874655 4.956362 21 H 2.123182 3.382808 3.868634 3.408927 4.317140 22 H 3.980364 4.795171 4.571429 3.445889 3.826359 23 H 5.117260 5.089325 4.051940 2.726286 2.106614 24 C 7.330251 7.545217 6.615176 5.272034 4.701844 25 C 8.570357 8.869573 7.981454 6.634879 6.085342 26 H 9.441064 9.643061 8.673194 7.358052 6.709016 27 H 7.351621 7.365596 6.296531 5.019066 4.283758 28 H 6.115780 6.901594 6.528094 5.268494 5.327095 29 H 8.481841 9.261139 8.811781 7.500836 7.391385 30 H 11.849872 12.489535 11.852348 10.497492 10.151199 31 H 10.743436 11.436987 10.859341 9.507707 9.230101 32 H 10.469795 11.224354 10.729265 9.411378 9.217594 33 O 5.880157 5.945062 5.015092 3.803607 3.301190 34 H 5.227424 5.217426 4.324789 3.240497 2.858322 16 17 18 19 20 16 H 0.000000 17 N 2.657924 0.000000 18 O 3.900348 1.248678 0.000000 19 O 2.418322 1.248629 2.180607 0.000000 20 H 4.294483 2.663839 2.427308 3.905904 0.000000 21 H 4.949160 4.566408 4.758433 5.656313 2.455123 22 H 5.535335 6.185156 6.707486 7.034635 4.657978 23 H 4.526088 6.411770 7.380047 6.757888 6.139888 24 C 7.110692 8.907625 9.792945 9.321643 8.252958 25 C 8.490440 10.243086 11.091974 10.686846 9.446072 26 H 9.087751 10.985627 11.886344 11.345434 10.347220 27 H 6.644691 8.666299 9.642214 8.943959 8.337710 28 H 7.399763 8.301482 8.841391 9.099516 6.747059 29 H 9.623135 10.667167 11.212993 11.435743 9.081864 30 H 12.524692 13.899202 14.547372 14.545163 12.516997 31 H 11.581103 12.851461 13.463516 13.543716 11.385788 32 H 11.493044 12.622805 13.178696 13.360151 11.058916 33 O 5.476750 7.231550 8.138143 7.601901 6.828118 34 H 4.780512 6.450779 7.353969 6.809773 6.170418 21 22 23 24 25 21 H 0.000000 22 H 2.348205 0.000000 23 H 4.647227 3.069137 0.000000 24 C 6.286063 4.095003 2.601297 0.000000 25 C 7.347113 5.075435 3.983806 1.383629 0.000000 26 H 8.325282 6.092584 4.659934 2.151647 1.083290 27 H 6.605115 4.600133 2.332519 1.084242 2.132999 28 H 4.347469 2.151944 3.816381 3.384140 3.855462 29 H 6.646505 4.509468 5.531675 3.856776 3.401045 30 H 10.121753 7.920044 8.072490 5.622887 4.358780 31 H 8.963416 6.764427 7.229659 5.035893 4.023160 32 H 8.646114 6.570492 7.223845 5.037741 4.025110 33 O 5.243921 3.565445 2.332246 3.390789 4.491975 34 H 4.836327 3.561304 2.570997 4.195545 5.374223 26 27 28 29 30 26 H 0.000000 27 H 2.468279 0.000000 28 H 4.938621 4.287864 0.000000 29 H 4.292967 4.940990 2.428434 0.000000 30 H 4.426831 6.491506 5.943718 3.626686 0.000000 31 H 4.454794 6.022532 4.656487 2.345753 1.780067 32 H 4.458987 6.027294 4.653729 2.342201 1.780229 33 O 5.237220 3.453007 3.707638 5.383399 8.051446 34 H 6.131109 4.178072 4.166092 6.094433 8.939046 31 32 33 34 31 H 0.000000 32 H 1.786611 0.000000 33 O 6.847255 7.383937 0.000000 34 H 7.691999 8.180767 0.965618 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.983340 1.193636 -0.079769 2 8 0 -6.285796 0.032986 -0.533973 3 6 0 -4.938740 -0.034167 -0.336717 4 6 0 -4.177175 0.962092 0.279745 5 6 0 -2.804795 0.791966 0.424253 6 6 0 -2.151795 -0.358930 -0.029578 7 6 0 -0.705693 -0.568052 0.087723 8 6 0 0.209071 0.463374 0.197316 9 6 0 1.618121 0.330185 0.084530 10 6 0 2.444839 1.488895 0.164881 11 6 0 3.810244 1.421403 0.053560 12 6 0 4.431937 0.175724 -0.144138 13 6 0 3.651132 -0.991230 -0.220343 14 6 0 2.286046 -0.915147 -0.105867 15 1 0 1.710939 -1.830330 -0.154476 16 1 0 4.139123 -1.944886 -0.362931 17 7 0 5.840634 0.094444 -0.260191 18 8 0 6.519431 1.139706 -0.183667 19 8 0 6.372564 -1.020751 -0.440377 20 1 0 4.416152 2.313898 0.115192 21 1 0 1.973275 2.452987 0.316778 22 1 0 -0.153934 1.462834 0.409747 23 1 0 -0.366036 -1.513574 -0.308314 24 6 0 -2.941238 -1.348704 -0.636793 25 6 0 -4.306962 -1.194028 -0.795861 26 1 0 -4.903043 -1.963219 -1.271834 27 1 0 -2.468292 -2.257172 -0.992586 28 1 0 -2.242487 1.575996 0.915715 29 1 0 -4.638870 1.866247 0.650397 30 1 0 -8.026710 1.031661 -0.338973 31 1 0 -6.890625 1.311174 1.002601 32 1 0 -6.618688 2.093969 -0.580200 33 8 0 -0.805289 -1.672922 1.976645 34 1 0 0.127564 -1.594937 2.213544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3004309 0.0988492 0.0953759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.5378187595 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.11D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.22D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001241 -0.000089 0.000079 Ang= -0.14 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= 22244187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2149 1861. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1734 29. Error on total polarization charges = 0.02574 SCF Done: E(RB3LYP) = -935.952563722 A.U. after 14 cycles NFock= 14 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 0.000008985 -0.000005795 -0.000003827 2 8 0.000099584 0.000115949 0.000077634 3 6 -0.000028777 -0.000338268 -0.000137430 4 6 -0.000150494 0.000066394 -0.000012090 5 6 0.000095460 0.000057814 0.000216817 6 6 0.000114826 0.000090077 -0.000058076 7 6 0.000121116 0.000028089 -0.000152919 8 6 -0.000409580 -0.000110464 -0.000067935 9 6 0.000212214 -0.000014143 0.000097632 10 6 -0.000086106 0.000096317 -0.000010920 11 6 0.000028230 0.000021103 0.000211852 12 6 -0.000050422 0.000105749 -0.000277733 13 6 -0.000121918 0.000051395 0.000062499 14 6 0.000032675 -0.000009179 0.000071906 15 1 0.000111113 -0.000059521 0.000007434 16 1 -0.000002550 -0.000042151 -0.000077869 17 7 -0.000223590 -0.000331224 0.000099202 18 8 -0.000154742 0.000263362 0.000229180 19 8 0.000507941 -0.000068935 -0.000082589 20 1 0.000047287 -0.000024930 -0.000014712 21 1 -0.000026051 -0.000015393 -0.000006035 22 1 0.000003632 0.000036754 -0.000091507 23 1 -0.000065999 0.000055998 -0.000096848 24 6 -0.000151816 0.000015540 0.000016953 25 6 0.000103820 0.000113996 0.000158864 26 1 0.000003850 0.000002724 0.000002184 27 1 0.000008978 -0.000023256 0.000008125 28 1 0.000047146 -0.000073459 -0.000041437 29 1 -0.000007797 0.000005201 -0.000030149 30 1 -0.000007413 -0.000008424 -0.000044850 31 1 0.000036720 -0.000001022 0.000025082 32 1 0.000004290 0.000005089 0.000010339 33 8 -0.000139244 0.000210772 0.000057220 34 1 0.000038635 -0.000216160 -0.000145999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507941 RMS 0.000125190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661130 RMS 0.000119386 Search for a saddle point. Step number 22 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 19 20 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 --- -0.00867 -0.00081 0.00477 0.00979 0.01328 Eigenvalues --- 0.01680 0.01718 0.01819 0.01866 0.01928 Eigenvalues --- 0.01985 0.02005 0.02034 0.02044 0.02100 Eigenvalues --- 0.02143 0.02149 0.02158 0.02166 0.02172 Eigenvalues --- 0.02186 0.02198 0.02215 0.02235 0.02292 Eigenvalues --- 0.02362 0.02458 0.05455 0.07111 0.10053 Eigenvalues --- 0.10603 0.10606 0.11399 0.15715 0.15993 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16031 0.16040 Eigenvalues --- 0.16145 0.18345 0.19693 0.22002 0.22009 Eigenvalues --- 0.22068 0.22948 0.23000 0.24045 0.24063 Eigenvalues --- 0.24997 0.25002 0.25022 0.25063 0.25647 Eigenvalues --- 0.30651 0.33020 0.34440 0.34456 0.35102 Eigenvalues --- 0.35130 0.35448 0.35478 0.35479 0.35587 Eigenvalues --- 0.35634 0.35749 0.35795 0.35817 0.35904 Eigenvalues --- 0.36145 0.38518 0.39472 0.41524 0.42323 Eigenvalues --- 0.42441 0.42621 0.43102 0.43894 0.44864 Eigenvalues --- 0.45424 0.45732 0.46026 0.46574 0.47910 Eigenvalues --- 0.48596 0.51461 0.53495 0.54012 0.79700 Eigenvalues --- 0.80533 Eigenvectors required to have negative eigenvalues: R16 D22 D25 A25 D35 1 0.76746 0.20455 0.18678 -0.17988 0.16439 D40 D24 D38 D34 D32 1 -0.16282 0.14806 -0.14794 0.14305 -0.14186 RFO step: Lambda0=1.703761409D-09 Lambda=-8.64369833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09559463 RMS(Int)= 0.02554989 Iteration 2 RMS(Cart)= 0.02589732 RMS(Int)= 0.00250220 Iteration 3 RMS(Cart)= 0.00243141 RMS(Int)= 0.00003723 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00003713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69906 0.00002 0.00000 -0.00076 -0.00076 2.69829 R2 2.05454 0.00002 0.00000 0.00014 0.00014 2.05469 R3 2.06485 0.00001 0.00000 0.00041 0.00041 2.06526 R4 2.06491 -0.00001 0.00000 0.00007 0.00007 2.06498 R5 2.57584 -0.00015 0.00000 -0.00471 -0.00471 2.57114 R6 2.64058 -0.00011 0.00000 -0.00174 -0.00174 2.63884 R7 2.64240 0.00012 0.00000 0.00142 0.00142 2.64382 R8 2.62750 0.00002 0.00000 -0.00119 -0.00119 2.62631 R9 2.04234 0.00003 0.00000 0.00126 0.00126 2.04360 R10 2.64355 -0.00017 0.00000 -0.00170 -0.00170 2.64185 R11 2.04617 0.00007 0.00000 0.00143 0.00143 2.04760 R12 2.77005 -0.00025 0.00000 -0.00732 -0.00732 2.76273 R13 2.65342 0.00007 0.00000 0.00174 0.00174 2.65516 R14 2.61346 -0.00011 0.00000 -0.00209 -0.00209 2.61137 R15 2.04075 -0.00008 0.00000 -0.00343 -0.00343 2.03732 R16 4.13961 -0.00003 0.00000 0.03167 0.03167 4.17129 R17 2.68307 0.00040 0.00000 0.00553 0.00553 2.68860 R18 2.04913 0.00008 0.00000 0.00151 0.00151 2.05064 R19 2.69412 -0.00010 0.00000 -0.00175 -0.00175 2.69237 R20 2.69458 0.00015 0.00000 0.00317 0.00317 2.69775 R21 2.59194 0.00007 0.00000 0.00014 0.00014 2.59208 R22 2.04834 0.00001 0.00000 0.00016 0.00016 2.04850 R23 2.65727 -0.00014 0.00000 -0.00172 -0.00172 2.65555 R24 2.04184 0.00006 0.00000 0.00088 0.00088 2.04272 R25 2.65723 0.00006 0.00000 0.00111 0.00111 2.65834 R26 2.67548 0.00027 0.00000 0.00306 0.00306 2.67854 R27 2.59268 0.00005 0.00000 0.00006 0.00006 2.59274 R28 2.04224 -0.00009 0.00000 -0.00149 -0.00149 2.04075 R29 2.04464 -0.00011 0.00000 -0.00228 -0.00228 2.04236 R30 2.35966 -0.00034 0.00000 -0.00181 -0.00181 2.35785 R31 2.35957 -0.00010 0.00000 0.00038 0.00038 2.35995 R32 2.61468 -0.00010 0.00000 -0.00151 -0.00151 2.61317 R33 2.04892 0.00001 0.00000 0.00024 0.00024 2.04916 R34 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R35 1.82475 -0.00001 0.00000 -0.00128 -0.00128 1.82347 A1 1.84606 0.00009 0.00000 0.00324 0.00324 1.84930 A2 1.94012 -0.00007 0.00000 -0.00344 -0.00344 1.93668 A3 1.94007 -0.00002 0.00000 -0.00001 -0.00001 1.94006 A4 1.91093 0.00001 0.00000 0.00151 0.00151 1.91245 A5 1.91115 -0.00001 0.00000 0.00014 0.00014 1.91129 A6 1.91422 -0.00001 0.00000 -0.00122 -0.00122 1.91300 A7 2.06764 -0.00028 0.00000 -0.01313 -0.01313 2.05451 A8 2.17405 -0.00018 0.00000 -0.00834 -0.00837 2.16568 A9 2.02623 0.00013 0.00000 0.00585 0.00582 2.03206 A10 2.08290 0.00005 0.00000 0.00250 0.00248 2.08538 A11 2.09043 -0.00001 0.00000 -0.00055 -0.00054 2.08988 A12 2.11174 -0.00000 0.00000 -0.00077 -0.00078 2.11096 A13 2.08102 0.00002 0.00000 0.00133 0.00133 2.08234 A14 2.12667 -0.00004 0.00000 -0.00146 -0.00147 2.12520 A15 2.06140 0.00001 0.00000 -0.00066 -0.00066 2.06074 A16 2.09503 0.00003 0.00000 0.00220 0.00219 2.09722 A17 2.15546 -0.00017 0.00000 -0.00394 -0.00394 2.15152 A18 2.04629 0.00010 0.00000 0.00289 0.00288 2.04918 A19 2.08139 0.00007 0.00000 0.00104 0.00104 2.08243 A20 2.15613 -0.00005 0.00000 0.00146 0.00136 2.15749 A21 1.98870 -0.00002 0.00000 0.00352 0.00342 1.99212 A22 1.66705 -0.00004 0.00000 0.01120 0.01123 1.67828 A23 2.06463 0.00007 0.00000 0.00715 0.00685 2.07148 A24 1.91548 0.00003 0.00000 -0.01015 -0.01012 1.90536 A25 1.45949 0.00001 0.00000 -0.03254 -0.03253 1.42696 A26 2.18973 0.00022 0.00000 0.00545 0.00538 2.19511 A27 2.07317 -0.00014 0.00000 -0.00389 -0.00396 2.06921 A28 2.02001 -0.00008 0.00000 -0.00204 -0.00210 2.01790 A29 2.08836 -0.00021 0.00000 -0.00564 -0.00564 2.08272 A30 2.16205 0.00033 0.00000 0.00793 0.00794 2.16999 A31 2.03277 -0.00011 0.00000 -0.00229 -0.00231 2.03047 A32 2.13258 0.00005 0.00000 0.00085 0.00084 2.13342 A33 2.06975 -0.00005 0.00000 -0.00098 -0.00097 2.06878 A34 2.08085 -0.00001 0.00000 0.00013 0.00014 2.08099 A35 2.08878 0.00008 0.00000 0.00192 0.00190 2.09067 A36 2.10943 -0.00003 0.00000 -0.00083 -0.00083 2.10860 A37 2.08498 -0.00005 0.00000 -0.00109 -0.00109 2.08389 A38 2.09128 -0.00006 0.00000 -0.00149 -0.00150 2.08977 A39 2.09703 -0.00029 0.00000 -0.00677 -0.00677 2.09026 A40 2.09487 0.00034 0.00000 0.00827 0.00828 2.10314 A41 2.09664 -0.00001 0.00000 -0.00024 -0.00027 2.09637 A42 2.08145 -0.00000 0.00000 -0.00054 -0.00055 2.08090 A43 2.10508 0.00002 0.00000 0.00072 0.00072 2.10579 A44 2.12426 0.00005 0.00000 0.00127 0.00125 2.12551 A45 2.08949 0.00004 0.00000 0.00055 0.00056 2.09004 A46 2.06941 -0.00009 0.00000 -0.00181 -0.00180 2.06761 A47 2.08037 -0.00019 0.00000 -0.00576 -0.00577 2.07460 A48 2.07942 0.00066 0.00000 0.01522 0.01522 2.09464 A49 2.12339 -0.00047 0.00000 -0.00945 -0.00945 2.11394 A50 2.12453 -0.00006 0.00000 -0.00175 -0.00175 2.12278 A51 2.07978 0.00002 0.00000 0.00067 0.00067 2.08045 A52 2.07887 0.00004 0.00000 0.00108 0.00108 2.07995 A53 2.09549 -0.00004 0.00000 -0.00159 -0.00159 2.09391 A54 2.07674 0.00002 0.00000 0.00097 0.00097 2.07771 A55 2.11095 0.00002 0.00000 0.00062 0.00062 2.11157 A56 1.69803 -0.00041 0.00000 -0.06111 -0.06111 1.63692 D1 3.14102 0.00001 0.00000 -0.00791 -0.00791 3.13311 D2 -1.06951 0.00004 0.00000 -0.00601 -0.00601 -1.07552 D3 1.06812 -0.00003 0.00000 -0.01000 -0.01000 1.05812 D4 -0.00471 0.00002 0.00000 -0.00665 -0.00667 -0.01137 D5 3.13741 -0.00007 0.00000 -0.01989 -0.01987 3.11754 D6 -3.13659 -0.00007 0.00000 -0.01246 -0.01241 3.13418 D7 0.00773 -0.00007 0.00000 -0.01575 -0.01571 -0.00798 D8 0.00445 0.00002 0.00000 0.00117 0.00118 0.00563 D9 -3.13441 0.00003 0.00000 -0.00211 -0.00212 -3.13653 D10 -3.14054 0.00006 0.00000 0.01343 0.01349 -3.12706 D11 -0.00178 0.00007 0.00000 0.01371 0.01376 0.01198 D12 0.00155 -0.00003 0.00000 0.00093 0.00092 0.00247 D13 3.14032 -0.00002 0.00000 0.00122 0.00120 3.14151 D14 -0.00261 -0.00001 0.00000 -0.00571 -0.00570 -0.00831 D15 -3.13000 -0.00003 0.00000 -0.01183 -0.01182 3.14137 D16 3.13631 -0.00002 0.00000 -0.00249 -0.00246 3.13384 D17 0.00892 -0.00004 0.00000 -0.00860 -0.00859 0.00033 D18 3.12677 -0.00001 0.00000 0.00594 0.00594 3.13271 D19 -0.00508 0.00001 0.00000 0.00779 0.00779 0.00271 D20 -0.02930 0.00001 0.00000 0.01215 0.01216 -0.01714 D21 3.12203 0.00003 0.00000 0.01400 0.01402 3.13605 D22 -0.41724 0.00002 0.00000 0.09122 0.09121 -0.32603 D23 3.13577 -0.00001 0.00000 0.05731 0.05731 -3.09010 D24 1.64429 -0.00000 0.00000 0.08785 0.08786 1.73215 D25 2.71443 0.00000 0.00000 0.08934 0.08933 2.80376 D26 -0.01574 -0.00002 0.00000 0.05543 0.05543 0.03969 D27 -1.50723 -0.00002 0.00000 0.08597 0.08598 -1.42125 D28 0.01125 -0.00001 0.00000 -0.00563 -0.00563 0.00562 D29 -3.13288 -0.00002 0.00000 -0.00836 -0.00836 -3.14124 D30 -3.12103 0.00000 0.00000 -0.00382 -0.00382 -3.12486 D31 0.01802 -0.00000 0.00000 -0.00656 -0.00655 0.01147 D32 -2.94288 -0.00002 0.00000 -0.01791 -0.01794 -2.96082 D33 0.22518 0.00004 0.00000 0.00479 0.00475 0.22993 D34 -0.22933 -0.00002 0.00000 0.01652 0.01657 -0.21276 D35 2.93874 0.00005 0.00000 0.03921 0.03926 2.97799 D36 1.40074 0.00004 0.00000 -0.02547 -0.02547 1.37527 D37 -1.71438 0.00010 0.00000 -0.00277 -0.00278 -1.71716 D38 -2.86195 0.00009 0.00000 0.37981 0.37978 -2.48217 D39 -0.61680 0.00003 0.00000 0.38332 0.38314 -0.23366 D40 1.43948 0.00011 0.00000 0.37900 0.37921 1.81869 D41 3.09726 0.00011 0.00000 0.06107 0.06108 -3.12484 D42 -0.04694 0.00011 0.00000 0.05857 0.05857 0.01163 D43 -0.07008 0.00004 0.00000 0.03896 0.03895 -0.03113 D44 3.06890 0.00005 0.00000 0.03645 0.03644 3.10534 D45 -3.13364 -0.00001 0.00000 -0.01189 -0.01188 3.13767 D46 0.00543 -0.00000 0.00000 -0.00861 -0.00860 -0.00317 D47 0.01038 -0.00001 0.00000 -0.00958 -0.00958 0.00079 D48 -3.13374 -0.00001 0.00000 -0.00631 -0.00630 -3.14004 D49 3.13196 -0.00001 0.00000 -0.00089 -0.00088 3.13108 D50 -0.01862 0.00001 0.00000 0.00006 0.00007 -0.01856 D51 -0.01216 -0.00000 0.00000 -0.00333 -0.00333 -0.01549 D52 3.12044 0.00001 0.00000 -0.00238 -0.00238 3.11806 D53 -0.00214 0.00001 0.00000 0.01210 0.01211 0.00997 D54 3.13883 0.00001 0.00000 0.00567 0.00568 -3.13867 D55 -3.14119 0.00000 0.00000 0.00880 0.00881 -3.13238 D56 -0.00022 0.00001 0.00000 0.00237 0.00238 0.00216 D57 -0.00488 0.00001 0.00000 -0.00178 -0.00177 -0.00665 D58 -3.14143 0.00000 0.00000 -0.00361 -0.00360 3.13816 D59 3.13733 0.00000 0.00000 0.00456 0.00456 -3.14129 D60 0.00078 0.00000 0.00000 0.00272 0.00273 0.00352 D61 0.00310 -0.00002 0.00000 -0.01082 -0.01082 -0.00772 D62 -3.13138 -0.00002 0.00000 -0.00070 -0.00070 -3.13208 D63 3.13965 -0.00002 0.00000 -0.00903 -0.00902 3.13063 D64 0.00517 -0.00002 0.00000 0.00109 0.00110 0.00627 D65 0.00104 0.00013 0.00000 0.13246 0.13247 0.13351 D66 -3.13700 -0.00017 0.00000 0.12809 0.12809 -3.00891 D67 -3.13550 0.00013 0.00000 0.13065 0.13065 -3.00485 D68 0.00964 -0.00017 0.00000 0.12628 0.12628 0.13592 D69 0.00573 0.00002 0.00000 0.01335 0.01336 0.01909 D70 -3.12697 -0.00000 0.00000 0.01240 0.01240 -3.11456 D71 3.14011 0.00002 0.00000 0.00309 0.00309 -3.13999 D72 0.00741 -0.00000 0.00000 0.00213 0.00214 0.00955 D73 -0.00966 0.00002 0.00000 0.00141 0.00142 -0.00824 D74 3.13482 0.00001 0.00000 0.00112 0.00114 3.13596 D75 3.13447 0.00003 0.00000 0.00415 0.00415 3.13862 D76 -0.00424 0.00002 0.00000 0.00386 0.00387 -0.00037 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.529416 0.001800 NO RMS Displacement 0.103072 0.001200 NO Predicted change in Energy=-3.932680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004883 0.087001 -0.067118 2 8 0 -0.031987 0.173598 1.357651 3 6 0 1.145053 0.053836 2.029535 4 6 0 2.379601 -0.160764 1.413254 5 6 0 3.528938 -0.260647 2.188203 6 6 0 3.490286 -0.142217 3.580646 7 6 0 4.676384 -0.252418 4.428224 8 6 0 5.858728 -0.837775 4.017116 9 6 0 6.963889 -1.156852 4.854377 10 6 0 8.128750 -1.742253 4.279665 11 6 0 9.229449 -2.069332 5.029974 12 6 0 9.223361 -1.837865 6.416021 13 6 0 8.090966 -1.264738 7.022734 14 6 0 7.000558 -0.924864 6.262514 15 1 0 6.154994 -0.462976 6.752153 16 1 0 8.098546 -1.082285 8.087103 17 7 0 10.359451 -2.179908 7.191517 18 8 0 11.399012 -2.547343 6.607469 19 8 0 10.309430 -2.110026 8.437386 20 1 0 10.102372 -2.510261 4.569474 21 1 0 8.139894 -1.932633 3.212550 22 1 0 5.996217 -1.042493 2.960358 23 1 0 4.471012 -0.187415 5.484588 24 6 0 2.237338 0.080105 4.176345 25 6 0 1.082002 0.172559 3.422111 26 1 0 0.120593 0.339021 3.892749 27 1 0 2.173851 0.176804 5.254528 28 1 0 4.472324 -0.427467 1.681979 29 1 0 2.456333 -0.251420 0.338367 30 1 0 -1.024295 0.197347 -0.400023 31 1 0 0.615010 0.888086 -0.491874 32 1 0 0.392172 -0.881275 -0.393506 33 8 0 4.990905 1.917999 4.678736 34 1 0 5.952543 1.847878 4.640716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427874 0.000000 3 C 2.386848 1.360587 0.000000 4 C 2.809302 2.435292 1.396412 0.000000 5 C 4.198368 3.682197 2.409768 1.389783 0.000000 6 C 5.050421 4.177063 2.818598 2.435478 1.398005 7 C 6.492013 5.637258 4.279930 3.791261 2.516823 8 C 7.197477 6.541877 5.192704 4.398041 3.017602 9 C 8.613713 7.933441 6.580604 5.818008 4.439658 10 C 9.393504 8.877291 7.553876 6.615900 5.265704 11 C 10.757451 10.212291 8.880762 7.977701 6.621392 12 C 11.433134 10.737531 9.385034 8.641609 7.265571 13 C 10.838725 10.007215 8.655425 8.081134 6.722574 14 C 9.488286 8.644131 7.291289 6.741840 5.393824 15 H 9.199391 8.233142 6.904326 6.545897 5.269416 16 H 11.548417 10.628657 9.291715 8.837183 7.506893 17 N 12.846935 12.147221 10.795406 10.057001 8.681741 18 O 13.465366 12.869804 11.526808 10.678268 9.311121 19 O 13.540207 12.739015 11.389849 10.771269 9.404657 20 H 11.410655 10.964677 9.657093 8.667356 7.344471 21 H 9.000753 8.640400 7.367047 6.289512 5.010563 22 H 6.807162 6.355061 5.059858 4.031239 2.700921 23 H 7.130431 6.118737 4.801832 4.577168 3.429143 24 C 4.794880 3.619891 2.408852 2.777216 2.395214 25 C 3.652701 2.345842 1.399049 2.414617 2.774471 26 H 3.969565 2.545067 2.145324 3.391283 3.857706 27 H 5.747383 4.477878 3.387348 3.861564 3.380825 28 H 4.825147 4.555797 3.379819 2.126695 1.083544 29 H 2.507699 2.722374 2.161640 1.081429 2.138331 30 H 1.087294 2.018578 3.260279 3.873335 5.257433 31 H 1.092890 2.085627 2.708214 2.800603 4.122302 32 H 1.092740 2.087874 2.704143 2.780897 4.109707 33 O 7.122928 6.269130 5.028315 4.669426 3.617541 34 H 7.787108 7.028253 5.757500 5.216998 4.041604 6 7 8 9 10 6 C 0.000000 7 C 1.461972 0.000000 8 C 2.506756 1.381878 0.000000 9 C 3.836378 2.496454 1.422744 0.000000 10 C 4.956218 3.763045 2.457644 1.424742 0.000000 11 C 6.225136 4.938996 3.728858 2.448717 1.371672 12 C 6.616852 5.209604 4.251551 2.829792 2.402360 13 C 5.854425 4.406319 3.768147 2.446163 2.784579 14 C 4.486308 3.036212 2.520550 1.427589 2.423351 15 H 4.154758 2.762475 2.776450 2.176540 3.412544 16 H 6.513674 5.078117 4.652029 3.426882 3.864331 17 N 8.023466 6.606682 5.668743 4.247199 3.694110 18 O 8.803082 7.430311 6.350379 4.967606 4.094076 19 O 8.600054 7.159280 6.400482 4.993910 4.709275 20 H 7.092609 5.878703 4.594652 3.429718 2.137524 21 H 4.995993 4.036940 2.655139 2.163428 1.084021 22 H 2.734035 2.126219 1.085150 2.129971 2.603446 23 H 2.142163 1.078104 2.121838 2.747983 4.153120 24 C 1.405049 2.474462 3.739294 4.932553 6.167690 25 C 2.433936 3.756654 4.918527 6.198009 7.352452 26 H 3.418161 4.625124 5.858883 7.070578 8.283236 27 H 2.153290 2.670147 4.017322 4.988309 6.331980 28 H 2.156549 2.759374 2.746513 4.099270 4.673980 29 H 3.404902 4.653553 5.045126 6.444550 7.066309 30 H 6.028471 7.484117 8.243700 9.656794 10.461346 31 H 5.090594 6.480963 7.127844 8.548242 9.281301 32 H 5.092975 6.480664 7.024151 8.414492 9.079342 33 O 2.775275 2.207349 2.963975 3.657626 4.837642 34 H 3.338703 2.466774 2.758697 3.177558 4.213701 11 12 13 14 15 11 C 0.000000 12 C 1.405255 0.000000 13 C 2.431997 1.406731 0.000000 14 C 2.792296 2.407901 1.372020 0.000000 15 H 3.872796 3.379080 2.112824 1.080771 0.000000 16 H 3.405765 2.151424 1.079920 2.135296 2.437833 17 N 2.441597 1.417422 2.451947 3.704098 4.562713 18 O 2.724700 2.296403 3.572210 4.700833 5.644931 19 O 3.574699 2.310743 2.763572 4.133197 4.776204 20 H 1.080960 2.152792 3.408162 3.873128 4.953510 21 H 2.123405 3.383062 3.868589 3.408220 4.316075 22 H 3.973852 4.794651 4.576054 3.453515 3.839109 23 H 5.137218 5.116285 4.078062 2.747290 2.125665 24 C 7.364671 7.582828 6.646466 5.296256 4.719932 25 C 8.601871 8.904326 8.009737 6.655939 6.101502 26 H 9.490243 9.693613 8.711814 7.385602 6.725577 27 H 7.407902 7.423177 6.341676 5.052406 4.301360 28 H 6.044422 6.853666 6.505326 5.255537 5.342219 29 H 8.437481 9.232950 8.800947 7.496601 7.406855 30 H 11.822097 12.474574 11.845801 10.490330 10.155385 31 H 10.651089 11.368972 10.816372 9.470151 9.219150 32 H 10.436622 11.192614 10.696686 9.379512 9.189425 33 O 5.829875 5.919321 5.023398 3.824778 3.364997 34 H 5.121930 5.237811 4.464890 3.378855 3.136750 16 17 18 19 20 16 H 0.000000 17 N 2.668059 0.000000 18 O 3.902407 1.247721 0.000000 19 O 2.463119 1.248830 2.174173 0.000000 20 H 4.292802 2.655246 2.415797 3.894073 0.000000 21 H 4.948340 4.562867 4.746072 5.660147 2.454835 22 H 5.541199 6.183383 6.690007 7.052749 4.648022 23 H 4.553338 6.446499 7.404546 6.819280 6.159973 24 C 7.141355 8.953638 9.836164 9.386790 8.289953 25 C 8.518725 10.286572 11.134858 10.747493 9.480561 26 H 9.124717 11.048126 11.954227 11.422082 10.402513 27 H 6.686614 8.735563 9.713652 9.030384 8.399468 28 H 7.389445 8.251322 8.759757 9.085061 6.661314 29 H 9.621217 10.636917 11.159947 11.433270 9.025882 30 H 12.525774 13.887854 14.525042 14.555998 12.483179 31 H 11.553550 12.782848 13.360298 13.516736 11.277236 32 H 11.460774 12.592286 13.150664 13.335909 11.026003 33 O 5.502373 7.206122 8.045069 7.657620 6.763766 34 H 5.006872 6.492340 7.269808 7.004440 6.018267 21 22 23 24 25 21 H 0.000000 22 H 2.334802 0.000000 23 H 4.654958 3.070691 0.000000 24 C 6.310324 4.107070 2.602377 0.000000 25 C 7.368147 5.083215 3.983563 1.382829 0.000000 26 H 8.362552 6.107446 4.662321 2.151296 1.083290 27 H 6.649291 4.621730 2.337206 1.084371 2.133050 28 H 4.249617 2.082009 3.810178 3.387426 3.857767 29 H 6.587129 4.475647 5.526899 3.858490 3.402650 30 H 10.078187 7.881431 8.060712 5.620955 4.364151 31 H 8.848903 6.678505 7.193299 5.007699 4.006163 32 H 8.610237 6.532971 7.188210 5.021197 4.018130 33 O 5.185865 3.567631 2.313537 3.348490 4.461523 34 H 4.595261 3.343614 2.655084 4.140460 5.292812 26 27 28 29 30 26 H 0.000000 27 H 2.469135 0.000000 28 H 4.940908 4.290831 0.000000 29 H 4.293942 4.942855 2.429095 0.000000 30 H 4.445079 6.496346 5.910833 3.586277 0.000000 31 H 4.446441 5.996420 4.619003 2.319104 1.781257 32 H 4.464847 6.016161 4.600132 2.278841 1.780406 33 O 5.179854 3.361412 3.840663 5.474417 8.058354 34 H 6.070234 4.177053 4.015267 5.927963 8.764107 31 32 33 34 31 H 0.000000 32 H 1.786049 0.000000 33 O 6.851598 7.396751 0.000000 34 H 7.466856 7.981816 0.964940 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.949483 1.236034 -0.098352 2 8 0 -6.298600 0.019506 -0.466098 3 6 0 -4.947957 -0.046055 -0.315567 4 6 0 -4.161913 1.004479 0.162427 5 6 0 -2.788188 0.835701 0.288491 6 6 0 -2.161296 -0.369237 -0.042489 7 6 0 -0.718649 -0.579342 0.067002 8 6 0 0.200922 0.449561 0.140046 9 6 0 1.613346 0.311340 0.039287 10 6 0 2.437755 1.467589 0.154747 11 6 0 3.805341 1.402368 0.071458 12 6 0 4.433198 0.164212 -0.146499 13 6 0 3.654522 -1.000857 -0.269675 14 6 0 2.288117 -0.929473 -0.168262 15 1 0 1.717625 -1.844465 -0.241702 16 1 0 4.146055 -1.949274 -0.428191 17 7 0 5.846200 0.098007 -0.236659 18 8 0 6.514829 1.119000 0.022798 19 8 0 6.401526 -0.969665 -0.570221 20 1 0 4.408947 2.294210 0.165007 21 1 0 1.962355 2.428625 0.314457 22 1 0 -0.159536 1.454701 0.333212 23 1 0 -0.386837 -1.546741 -0.274095 24 6 0 -2.974619 -1.413114 -0.514708 25 6 0 -4.341700 -1.260150 -0.655807 26 1 0 -4.958265 -2.070368 -1.025823 27 1 0 -2.518634 -2.360602 -0.779669 28 1 0 -2.204280 1.668575 0.661908 29 1 0 -4.606326 1.951423 0.436802 30 1 0 -8.006543 1.082785 -0.301697 31 1 0 -6.808168 1.449389 0.964154 32 1 0 -6.581443 2.075644 -0.693064 33 8 0 -0.779566 -1.635868 2.004123 34 1 0 0.029772 -1.222061 2.327921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074196 0.0988429 0.0952367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.6320100044 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 6.33D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.010821 -0.000227 0.000320 Ang= 1.24 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= 22358700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2446 1688. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1867 1181. Error on total polarization charges = 0.02571 SCF Done: E(RB3LYP) = -935.952009639 A.U. after 15 cycles NFock= 15 Conv=0.75D-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 -0.001085431 0.000101588 -0.000744495 2 8 -0.001093334 -0.000514172 -0.000654222 3 6 0.000958528 0.001382456 0.000570676 4 6 0.000802624 -0.000468667 -0.000204403 5 6 -0.000086643 -0.000087980 -0.000719684 6 6 -0.000705122 0.000011771 -0.000176927 7 6 0.001483515 -0.001201946 0.000578749 8 6 0.000280806 0.000434337 0.000812658 9 6 0.000200845 0.000271287 0.000545980 10 6 -0.000373067 -0.000154941 -0.000056522 11 6 0.000869835 0.000157264 -0.000435929 12 6 -0.001029450 0.000017775 0.000615424 13 6 0.001418910 -0.001020557 -0.000158851 14 6 -0.000401920 -0.000077649 -0.001659175 15 1 -0.000728151 0.000219496 0.000161186 16 1 -0.000091960 0.000099634 0.000763210 17 7 0.002784325 -0.000541365 0.001226626 18 8 0.000205642 -0.001041143 -0.001152287 19 8 -0.003390642 0.001892311 -0.001368126 20 1 -0.000258371 0.000156841 0.000089069 21 1 0.000103557 -0.000082843 0.000080537 22 1 0.000513428 0.000000985 0.000797506 23 1 0.000047115 -0.000436074 0.000847933 24 6 0.000064132 -0.000876997 -0.000280833 25 6 -0.000174308 -0.000262567 -0.000309554 26 1 -0.000033625 0.000070296 -0.000064076 27 1 0.000160057 0.000227554 -0.000153192 28 1 -0.000643236 0.000427811 0.000200158 29 1 0.000301335 0.000005430 0.000827320 30 1 0.000018128 0.000062236 0.000142540 31 1 -0.000251794 -0.000082033 -0.000140921 32 1 -0.000359243 0.000052464 -0.000047704 33 8 0.000396379 0.000915209 -0.000217228 34 1 0.000097136 0.000342189 0.000284555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390642 RMS 0.000759336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005509678 RMS 0.001024865 Search for a saddle point. Step number 23 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 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 --- -0.00868 0.00066 0.00507 0.00987 0.01329 Eigenvalues --- 0.01692 0.01719 0.01819 0.01870 0.01957 Eigenvalues --- 0.01987 0.02005 0.02035 0.02044 0.02100 Eigenvalues --- 0.02143 0.02150 0.02158 0.02166 0.02172 Eigenvalues --- 0.02186 0.02198 0.02216 0.02239 0.02292 Eigenvalues --- 0.02370 0.02457 0.05465 0.07111 0.10054 Eigenvalues --- 0.10577 0.10603 0.11399 0.15716 0.15991 Eigenvalues --- 0.15993 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16031 0.16041 Eigenvalues --- 0.16144 0.18336 0.19660 0.22003 0.22009 Eigenvalues --- 0.22069 0.22948 0.23000 0.24046 0.24066 Eigenvalues --- 0.25001 0.25002 0.25022 0.25071 0.25933 Eigenvalues --- 0.30655 0.33086 0.34440 0.34457 0.35103 Eigenvalues --- 0.35148 0.35448 0.35479 0.35480 0.35587 Eigenvalues --- 0.35636 0.35750 0.35795 0.35827 0.35904 Eigenvalues --- 0.36150 0.38518 0.39482 0.41525 0.42328 Eigenvalues --- 0.42444 0.42622 0.43102 0.43899 0.44868 Eigenvalues --- 0.45429 0.45739 0.46029 0.46576 0.47912 Eigenvalues --- 0.48596 0.51462 0.53545 0.54012 0.79701 Eigenvalues --- 0.80537 Eigenvectors required to have negative eigenvalues: R16 D22 D25 A25 D35 1 0.77085 0.21025 0.19212 -0.18127 0.16699 D24 D34 D40 D32 D66 1 0.15406 0.14514 -0.14273 -0.14233 0.14159 RFO step: Lambda0=5.740324071D-06 Lambda=-9.95562758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05322365 RMS(Int)= 0.00169784 Iteration 2 RMS(Cart)= 0.00192402 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69829 0.00073 0.00000 0.00105 0.00105 2.69934 R2 2.05469 -0.00005 0.00000 -0.00017 -0.00017 2.05452 R3 2.06526 -0.00015 0.00000 -0.00033 -0.00033 2.06494 R4 2.06498 -0.00016 0.00000 -0.00028 -0.00028 2.06470 R5 2.57114 0.00308 0.00000 0.00477 0.00477 2.57591 R6 2.63884 0.00120 0.00000 0.00176 0.00176 2.64059 R7 2.64382 -0.00025 0.00000 -0.00073 -0.00073 2.64309 R8 2.62631 0.00084 0.00000 0.00168 0.00167 2.62798 R9 2.04360 -0.00080 0.00000 -0.00155 -0.00155 2.04206 R10 2.64185 0.00090 0.00000 0.00181 0.00180 2.64365 R11 2.04760 -0.00072 0.00000 -0.00175 -0.00175 2.04585 R12 2.76273 0.00275 0.00000 0.00745 0.00745 2.77017 R13 2.65516 -0.00031 0.00000 -0.00087 -0.00087 2.65428 R14 2.61137 -0.00013 0.00000 0.00084 0.00084 2.61221 R15 2.03732 0.00080 0.00000 0.00258 0.00258 2.03990 R16 4.17129 0.00132 0.00000 -0.00407 -0.00407 4.16721 R17 2.68860 -0.00131 0.00000 -0.00356 -0.00356 2.68504 R18 2.05064 -0.00071 0.00000 -0.00181 -0.00181 2.04883 R19 2.69237 0.00036 0.00000 0.00121 0.00121 2.69358 R20 2.69775 -0.00177 0.00000 -0.00375 -0.00375 2.69400 R21 2.59208 0.00032 0.00000 0.00044 0.00044 2.59253 R22 2.04850 -0.00006 0.00000 -0.00015 -0.00015 2.04835 R23 2.65555 0.00012 0.00000 0.00094 0.00094 2.65648 R24 2.04272 -0.00031 0.00000 -0.00098 -0.00098 2.04174 R25 2.65834 -0.00097 0.00000 -0.00177 -0.00177 2.65656 R26 2.67854 -0.00110 0.00000 -0.00216 -0.00216 2.67638 R27 2.59274 -0.00007 0.00000 -0.00024 -0.00024 2.59250 R28 2.04075 0.00077 0.00000 0.00188 0.00188 2.04264 R29 2.04236 0.00074 0.00000 0.00196 0.00196 2.04432 R30 2.35785 0.00102 0.00000 0.00147 0.00147 2.35932 R31 2.35995 -0.00112 0.00000 -0.00101 -0.00101 2.35893 R32 2.61317 0.00029 0.00000 0.00059 0.00060 2.61376 R33 2.04916 -0.00014 0.00000 -0.00036 -0.00036 2.04880 R34 2.04712 0.00001 0.00000 0.00004 0.00004 2.04717 R35 1.82347 0.00006 0.00000 0.00065 0.00065 1.82412 A1 1.84930 -0.00043 0.00000 -0.00322 -0.00322 1.84608 A2 1.93668 0.00041 0.00000 0.00278 0.00278 1.93945 A3 1.94006 0.00019 0.00000 0.00088 0.00088 1.94094 A4 1.91245 -0.00015 0.00000 -0.00118 -0.00117 1.91127 A5 1.91129 -0.00014 0.00000 -0.00084 -0.00084 1.91045 A6 1.91300 0.00009 0.00000 0.00135 0.00134 1.91434 A7 2.05451 0.00551 0.00000 0.01616 0.01616 2.07067 A8 2.16568 0.00340 0.00000 0.01038 0.01035 2.17603 A9 2.03206 -0.00221 0.00000 -0.00672 -0.00675 2.02531 A10 2.08538 -0.00119 0.00000 -0.00352 -0.00353 2.08185 A11 2.08988 0.00031 0.00000 0.00102 0.00103 2.09091 A12 2.11096 0.00022 0.00000 0.00108 0.00108 2.11204 A13 2.08234 -0.00053 0.00000 -0.00210 -0.00211 2.08024 A14 2.12520 0.00045 0.00000 0.00199 0.00199 2.12719 A15 2.06074 -0.00036 0.00000 -0.00152 -0.00152 2.05922 A16 2.09722 -0.00010 0.00000 -0.00048 -0.00047 2.09675 A17 2.15152 0.00228 0.00000 0.00739 0.00739 2.15891 A18 2.04918 -0.00116 0.00000 -0.00410 -0.00410 2.04508 A19 2.08243 -0.00111 0.00000 -0.00331 -0.00331 2.07913 A20 2.15749 0.00131 0.00000 0.00531 0.00529 2.16278 A21 1.99212 -0.00050 0.00000 -0.00351 -0.00352 1.98859 A22 1.67828 -0.00010 0.00000 -0.00636 -0.00637 1.67191 A23 2.07148 -0.00088 0.00000 -0.00644 -0.00649 2.06500 A24 1.90536 -0.00032 0.00000 0.00526 0.00528 1.91064 A25 1.42696 0.00034 0.00000 0.01271 0.01273 1.43969 A26 2.19511 -0.00115 0.00000 -0.00510 -0.00512 2.19000 A27 2.06921 0.00122 0.00000 0.00612 0.00611 2.07532 A28 2.01790 -0.00006 0.00000 -0.00062 -0.00063 2.01727 A29 2.08272 0.00122 0.00000 0.00471 0.00471 2.08743 A30 2.16999 -0.00194 0.00000 -0.00703 -0.00703 2.16295 A31 2.03047 0.00072 0.00000 0.00235 0.00233 2.03280 A32 2.13342 -0.00028 0.00000 -0.00058 -0.00059 2.13283 A33 2.06878 0.00028 0.00000 0.00094 0.00094 2.06972 A34 2.08099 0.00001 0.00000 -0.00036 -0.00036 2.08063 A35 2.09067 -0.00088 0.00000 -0.00254 -0.00255 2.08812 A36 2.10860 0.00040 0.00000 0.00109 0.00109 2.10969 A37 2.08389 0.00049 0.00000 0.00148 0.00148 2.08537 A38 2.08977 0.00072 0.00000 0.00201 0.00200 2.09178 A39 2.09026 0.00219 0.00000 0.00851 0.00851 2.09878 A40 2.10314 -0.00291 0.00000 -0.01052 -0.01052 2.09263 A41 2.09637 0.00002 0.00000 0.00032 0.00030 2.09667 A42 2.08090 0.00007 0.00000 0.00045 0.00044 2.08134 A43 2.10579 -0.00009 0.00000 -0.00064 -0.00064 2.10515 A44 2.12551 -0.00029 0.00000 -0.00136 -0.00137 2.12414 A45 2.09004 -0.00008 0.00000 -0.00044 -0.00043 2.08961 A46 2.06761 0.00037 0.00000 0.00179 0.00180 2.06941 A47 2.07460 0.00179 0.00000 0.00804 0.00803 2.08263 A48 2.09464 -0.00547 0.00000 -0.01847 -0.01848 2.07616 A49 2.11394 0.00369 0.00000 0.01043 0.01042 2.12436 A50 2.12278 0.00084 0.00000 0.00250 0.00250 2.12528 A51 2.08045 -0.00054 0.00000 -0.00175 -0.00175 2.07870 A52 2.07995 -0.00030 0.00000 -0.00074 -0.00074 2.07921 A53 2.09391 0.00076 0.00000 0.00212 0.00213 2.09604 A54 2.07771 -0.00045 0.00000 -0.00152 -0.00152 2.07618 A55 2.11157 -0.00031 0.00000 -0.00060 -0.00061 2.11096 A56 1.63692 0.00069 0.00000 0.03044 0.03044 1.66736 D1 3.13311 0.00010 0.00000 0.00643 0.00643 3.13954 D2 -1.07552 -0.00012 0.00000 0.00460 0.00460 -1.07092 D3 1.05812 0.00042 0.00000 0.00889 0.00889 1.06701 D4 -0.01137 0.00007 0.00000 0.00873 0.00872 -0.00266 D5 3.11754 0.00045 0.00000 0.02148 0.02150 3.13904 D6 3.13418 0.00026 0.00000 0.01065 0.01070 -3.13830 D7 -0.00798 0.00030 0.00000 0.01152 0.01157 0.00359 D8 0.00563 -0.00013 0.00000 -0.00246 -0.00245 0.00318 D9 -3.13653 -0.00009 0.00000 -0.00158 -0.00159 -3.13812 D10 -3.12706 -0.00036 0.00000 -0.01237 -0.01230 -3.13936 D11 0.01198 -0.00033 0.00000 -0.01125 -0.01119 0.00079 D12 0.00247 0.00004 0.00000 -0.00013 -0.00014 0.00234 D13 3.14151 0.00007 0.00000 0.00100 0.00097 -3.14070 D14 -0.00831 0.00012 0.00000 0.00478 0.00479 -0.00352 D15 3.14137 0.00018 0.00000 0.00542 0.00542 -3.13640 D16 3.13384 0.00009 0.00000 0.00391 0.00394 3.13778 D17 0.00033 0.00015 0.00000 0.00456 0.00457 0.00491 D18 3.13271 -0.00009 0.00000 -0.00574 -0.00574 3.12696 D19 0.00271 -0.00004 0.00000 -0.00433 -0.00434 -0.00163 D20 -0.01714 -0.00015 0.00000 -0.00640 -0.00639 -0.02353 D21 3.13605 -0.00010 0.00000 -0.00500 -0.00499 3.13106 D22 -0.32603 -0.00034 0.00000 -0.01884 -0.01884 -0.34487 D23 -3.09010 0.00009 0.00000 -0.00373 -0.00372 -3.09382 D24 1.73215 -0.00021 0.00000 -0.01468 -0.01468 1.71746 D25 2.80376 -0.00039 0.00000 -0.02027 -0.02028 2.78348 D26 0.03969 0.00004 0.00000 -0.00516 -0.00515 0.03454 D27 -1.42125 -0.00026 0.00000 -0.01611 -0.01612 -1.43737 D28 0.00562 -0.00005 0.00000 0.00168 0.00168 0.00730 D29 -3.14124 0.00010 0.00000 0.00560 0.00560 -3.13564 D30 -3.12486 -0.00003 0.00000 0.00295 0.00294 -3.12192 D31 0.01147 0.00013 0.00000 0.00687 0.00687 0.01833 D32 -2.96082 0.00041 0.00000 0.01442 0.01443 -2.94639 D33 0.22993 0.00016 0.00000 0.00397 0.00396 0.23389 D34 -0.21276 0.00007 0.00000 -0.00059 -0.00056 -0.21332 D35 2.97799 -0.00018 0.00000 -0.01104 -0.01103 2.96696 D36 1.37527 -0.00002 0.00000 0.01521 0.01520 1.39047 D37 -1.71716 -0.00027 0.00000 0.00475 0.00473 -1.71244 D38 -2.48217 -0.00074 0.00000 -0.11823 -0.11823 -2.60041 D39 -0.23366 0.00057 0.00000 -0.11337 -0.11341 -0.34707 D40 1.81869 -0.00027 0.00000 -0.11607 -0.11603 1.70266 D41 -3.12484 -0.00062 0.00000 -0.03345 -0.03343 3.12491 D42 0.01163 -0.00042 0.00000 -0.02636 -0.02635 -0.01472 D43 -0.03113 -0.00034 0.00000 -0.02309 -0.02310 -0.05423 D44 3.10534 -0.00015 0.00000 -0.01601 -0.01602 3.08932 D45 3.13767 0.00018 0.00000 0.01007 0.01010 -3.13542 D46 -0.00317 0.00008 0.00000 0.00737 0.00739 0.00423 D47 0.00079 0.00001 0.00000 0.00357 0.00357 0.00436 D48 -3.14004 -0.00009 0.00000 0.00087 0.00086 -3.13918 D49 3.13108 -0.00010 0.00000 -0.00047 -0.00045 3.13063 D50 -0.01856 -0.00008 0.00000 -0.00085 -0.00083 -0.01939 D51 -0.01549 0.00009 0.00000 0.00643 0.00643 -0.00906 D52 3.11806 0.00011 0.00000 0.00605 0.00605 3.12411 D53 0.00997 -0.00006 0.00000 -0.00829 -0.00828 0.00170 D54 -3.13867 -0.00004 0.00000 -0.00281 -0.00280 -3.14148 D55 -3.13238 0.00003 0.00000 -0.00557 -0.00556 -3.13794 D56 0.00216 0.00006 0.00000 -0.00009 -0.00008 0.00208 D57 -0.00665 0.00002 0.00000 0.00321 0.00321 -0.00344 D58 3.13816 0.00000 0.00000 0.00312 0.00312 3.14127 D59 -3.14129 -0.00001 0.00000 -0.00219 -0.00219 3.13971 D60 0.00352 -0.00002 0.00000 -0.00228 -0.00228 0.00124 D61 -0.00772 0.00009 0.00000 0.00655 0.00655 -0.00118 D62 -3.13208 -0.00007 0.00000 -0.00254 -0.00254 -3.13462 D63 3.13063 0.00011 0.00000 0.00668 0.00668 3.13731 D64 0.00627 -0.00004 0.00000 -0.00241 -0.00241 0.00386 D65 0.13351 -0.00090 0.00000 -0.08968 -0.08968 0.04382 D66 -3.00891 -0.00080 0.00000 -0.08017 -0.08017 -3.08908 D67 -3.00485 -0.00092 0.00000 -0.08980 -0.08980 -3.09465 D68 0.13592 -0.00082 0.00000 -0.08029 -0.08029 0.05563 D69 0.01909 -0.00014 0.00000 -0.01146 -0.01146 0.00763 D70 -3.11456 -0.00016 0.00000 -0.01109 -0.01108 -3.12564 D71 -3.13999 0.00001 0.00000 -0.00224 -0.00224 3.14096 D72 0.00955 -0.00001 0.00000 -0.00186 -0.00185 0.00769 D73 -0.00824 0.00004 0.00000 0.00048 0.00048 -0.00775 D74 3.13596 0.00001 0.00000 -0.00067 -0.00065 3.13531 D75 3.13862 -0.00011 0.00000 -0.00344 -0.00344 3.13518 D76 -0.00037 -0.00014 0.00000 -0.00458 -0.00457 -0.00494 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.264483 0.001800 NO RMS Displacement 0.053083 0.001200 NO Predicted change in Energy=-5.338489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054971 0.072141 -0.051754 2 8 0 -0.043150 0.151038 1.374443 3 6 0 1.150953 0.052269 2.024395 4 6 0 2.385997 -0.126162 1.395592 5 6 0 3.543961 -0.218068 2.160206 6 6 0 3.516170 -0.132902 3.556293 7 6 0 4.708789 -0.242160 4.401646 8 6 0 5.896741 -0.816077 3.989092 9 6 0 6.991559 -1.143208 4.833607 10 6 0 8.153281 -1.752561 4.276108 11 6 0 9.237549 -2.097042 5.042804 12 6 0 9.217506 -1.849422 6.426428 13 6 0 8.090578 -1.247916 7.013349 14 6 0 7.012766 -0.901631 6.238433 15 1 0 6.165085 -0.426564 6.713883 16 1 0 8.088127 -1.056012 8.077092 17 7 0 10.329590 -2.200163 7.230226 18 8 0 11.344658 -2.687301 6.690707 19 8 0 10.263802 -2.021692 8.463943 20 1 0 10.107427 -2.558025 4.597644 21 1 0 8.174807 -1.949775 3.210475 22 1 0 6.044874 -1.012778 2.933234 23 1 0 4.500761 -0.200343 5.460052 24 6 0 2.262961 0.052727 4.162816 25 6 0 1.099854 0.139776 3.419383 26 1 0 0.139500 0.277267 3.901444 27 1 0 2.205922 0.128558 5.242834 28 1 0 4.485371 -0.351209 1.642434 29 1 0 2.458211 -0.194176 0.319546 30 1 0 -1.097254 0.171633 -0.344605 31 1 0 0.527808 0.882822 -0.495823 32 1 0 0.330040 -0.890112 -0.397578 33 8 0 4.993907 1.928493 4.665955 34 1 0 5.955383 1.887580 4.741219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428427 0.000000 3 C 2.401051 1.363113 0.000000 4 C 2.844725 2.445004 1.397342 0.000000 5 C 4.234301 3.690668 2.412056 1.390669 0.000000 6 C 5.080659 4.184478 2.824049 2.438435 1.398958 7 C 6.528780 5.647964 4.289080 3.800681 2.526155 8 C 7.248466 6.561556 5.209277 4.418999 3.039411 9 C 8.660105 7.945315 6.590411 5.836569 4.459696 10 C 9.457025 8.900833 7.573652 6.648617 5.298824 11 C 10.817154 10.229473 8.895131 8.008139 6.652583 12 C 11.473364 10.737045 9.384220 8.657277 7.283617 13 C 10.863158 9.995592 8.645145 8.084538 6.729436 14 C 9.511446 8.634377 7.282094 6.742511 5.397389 15 H 9.203893 8.208863 6.882012 6.531153 5.258302 16 H 11.561181 10.606608 9.272961 8.832969 7.507405 17 N 12.885252 12.141337 10.789879 10.071995 8.699343 18 O 13.528742 12.884138 11.540855 10.717055 9.352723 19 O 13.541725 12.697048 11.349586 10.752415 9.388633 20 H 11.480810 10.989188 9.677482 8.705605 7.382112 21 H 9.080723 8.678666 7.399290 6.334799 5.054365 22 H 6.877159 6.391270 5.090262 4.066670 2.735635 23 H 7.156043 6.120686 4.805077 4.582310 3.435807 24 C 4.809967 3.619784 2.410271 2.775728 2.392643 25 C 3.658823 2.342726 1.398663 2.412595 2.772587 26 H 3.963291 2.536736 2.144056 3.389513 3.855856 27 H 5.757385 4.474738 3.387791 3.859868 3.378327 28 H 4.864586 4.564162 3.380388 2.125781 1.082620 29 H 2.554383 2.736565 2.162445 1.080609 2.137160 30 H 1.087205 2.016603 3.268156 3.905126 5.288367 31 H 1.092718 2.087916 2.725734 2.836964 4.166968 32 H 1.092592 2.088857 2.725423 2.833027 4.162114 33 O 7.154998 6.274181 5.026564 4.660265 3.604004 34 H 7.898910 7.094587 5.816532 5.290453 4.112218 6 7 8 9 10 6 C 0.000000 7 C 1.465913 0.000000 8 C 2.514192 1.382321 0.000000 9 C 3.838044 2.491890 1.420861 0.000000 10 C 4.964295 3.763189 2.459949 1.425382 0.000000 11 C 6.229104 4.935720 3.729903 2.449088 1.371907 12 C 6.609791 5.197264 4.246867 2.826774 2.401215 13 C 5.841207 4.389650 3.761054 2.443374 2.784077 14 C 4.473366 3.019437 2.512442 1.425604 2.423959 15 H 4.131992 2.738839 2.765540 2.175334 3.413787 16 H 6.495578 5.058772 4.644510 3.424946 3.864829 17 N 8.012118 6.589995 5.663107 4.243039 3.696415 18 O 8.811057 7.433254 6.362389 4.978204 4.109613 19 O 8.554712 7.108246 6.367811 4.965747 4.697307 20 H 7.100021 5.877663 4.597237 3.430162 2.137953 21 H 5.012336 4.043281 2.661034 2.164529 1.083942 22 H 2.748950 2.129603 1.084192 2.127121 2.606908 23 H 2.144357 1.079467 2.119343 2.735965 4.141498 24 C 1.404586 2.475091 3.740236 4.923400 6.161799 25 C 2.435504 3.759672 4.924262 6.193405 7.352941 26 H 3.418958 4.625842 5.860795 7.059561 8.275340 27 H 2.151635 2.666341 4.010780 4.968620 6.312230 28 H 2.156354 2.770390 2.777567 4.134227 4.727959 29 H 3.405813 4.661646 5.067131 6.467508 7.107514 30 H 6.049250 7.510544 8.286886 9.693894 10.517885 31 H 5.136306 6.536925 7.199039 8.619031 9.373601 32 H 5.133993 6.528847 7.087773 8.473795 9.153702 33 O 2.768466 2.205195 2.967477 3.667979 4.866599 34 H 3.381739 2.491004 2.806938 3.204353 4.277582 11 12 13 14 15 11 C 0.000000 12 C 1.405750 0.000000 13 C 2.433024 1.405793 0.000000 14 C 2.794315 2.407182 1.371891 0.000000 15 H 3.875957 3.380004 2.114668 1.081806 0.000000 16 H 3.407612 2.151671 1.080917 2.135626 2.439802 17 N 2.447039 1.416277 2.442742 3.697453 4.555806 18 O 2.739325 2.301448 3.572809 4.707277 5.651500 19 O 3.572543 2.296929 2.725043 4.095933 4.733564 20 H 1.080444 2.153724 3.408767 3.874629 4.956173 21 H 2.123332 3.382254 3.868017 3.408442 4.316599 22 H 3.977322 4.792491 4.570288 3.445796 3.827716 23 H 5.119446 5.089305 4.049312 2.721737 2.096006 24 C 7.351243 7.556971 6.616519 5.270639 4.686602 25 C 8.594238 8.882314 7.982011 6.632805 6.068858 26 H 9.471776 9.659634 8.673510 7.354802 6.686768 27 H 7.378150 7.380759 6.297506 5.015801 4.259943 28 H 6.098660 6.893790 6.530569 5.273889 5.342913 29 H 8.478767 9.258612 8.811408 7.501846 7.394759 30 H 11.873467 12.503032 11.856258 10.500510 10.145031 31 H 10.743164 11.440872 10.868449 9.517834 9.245174 32 H 10.507053 11.246083 10.736657 9.417835 9.210619 33 O 5.861352 5.933860 5.018884 3.815505 3.333461 34 H 5.171149 5.238946 4.421874 3.337575 3.048056 16 17 18 19 20 16 H 0.000000 17 N 2.655263 0.000000 18 O 3.897199 1.248497 0.000000 19 O 2.411588 1.248294 2.180744 0.000000 20 H 4.294202 2.666066 2.434824 3.906452 0.000000 21 H 4.948766 4.567733 4.764863 5.654025 2.455448 22 H 5.534982 6.183269 6.708975 7.028941 4.654287 23 H 4.522196 6.411556 7.385012 6.749320 6.143054 24 C 7.105168 8.919362 9.817088 9.317530 8.278934 25 C 8.482931 10.256016 11.119799 10.681642 9.476433 26 H 9.077132 11.002562 11.921586 11.340331 10.386681 27 H 6.636005 8.681397 9.671706 8.940277 8.370650 28 H 7.408199 8.294393 8.831320 9.094711 6.723899 29 H 9.623836 10.664899 11.215003 11.427960 9.077466 30 H 12.522113 13.913168 14.576361 14.542173 12.546781 31 H 11.593634 12.855798 13.468342 13.546335 11.382088 32 H 11.490668 12.644787 13.221025 13.359890 11.105470 33 O 5.487925 7.217396 8.107849 7.602662 6.803057 34 H 4.933698 6.483709 7.333098 6.906776 6.084692 21 22 23 24 25 21 H 0.000000 22 H 2.343383 0.000000 23 H 4.649702 3.070692 0.000000 24 C 6.314024 4.117043 2.598964 0.000000 25 C 7.380029 5.100779 3.980726 1.383144 0.000000 26 H 8.366799 6.121690 4.655960 2.151237 1.083313 27 H 6.639092 4.623252 2.328443 1.084178 2.132718 28 H 4.315798 2.129763 3.820629 3.384464 3.854910 29 H 6.642218 4.512829 5.531442 3.856139 3.400830 30 H 10.154313 7.947141 8.072805 5.623346 4.358429 31 H 8.957502 6.766812 7.240859 5.040111 4.025939 32 H 8.699500 6.615791 7.223747 5.042055 4.027713 33 O 5.222788 3.571824 2.325021 3.351076 4.462858 34 H 4.689810 3.418903 2.644252 4.163559 5.327123 26 27 28 29 30 26 H 0.000000 27 H 2.468104 0.000000 28 H 4.938087 4.288233 0.000000 29 H 4.292863 4.940301 2.425710 0.000000 30 H 4.423760 6.490940 5.948730 3.635416 0.000000 31 H 4.455719 6.026372 4.664469 2.356100 1.780304 32 H 4.458774 6.030826 4.660348 2.351108 1.779684 33 O 5.184235 3.368295 3.820645 5.461387 8.080502 34 H 6.092851 4.171839 4.095801 6.009585 8.862831 31 32 33 34 31 H 0.000000 32 H 1.786633 0.000000 33 O 6.905318 7.438787 0.000000 34 H 7.608858 8.109704 0.965285 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.992852 1.194149 -0.130201 2 8 0 -6.294871 0.005715 -0.505502 3 6 0 -4.945185 -0.045004 -0.321516 4 6 0 -4.175953 0.992550 0.211708 5 6 0 -2.801573 0.832666 0.351266 6 6 0 -2.153210 -0.348533 -0.024872 7 6 0 -0.706083 -0.553378 0.088091 8 6 0 0.212500 0.474190 0.193547 9 6 0 1.621984 0.335192 0.080055 10 6 0 2.454205 1.487153 0.190080 11 6 0 3.819958 1.415443 0.081887 12 6 0 4.434899 0.172248 -0.147124 13 6 0 3.648217 -0.987401 -0.259367 14 6 0 2.283481 -0.907529 -0.144476 15 1 0 1.703804 -1.817784 -0.220072 16 1 0 4.131611 -1.939212 -0.428975 17 7 0 5.843763 0.083375 -0.261346 18 8 0 6.535621 1.111516 -0.109680 19 8 0 6.360434 -1.022900 -0.521048 20 1 0 4.430403 2.302653 0.168915 21 1 0 1.987087 2.449826 0.363263 22 1 0 -0.143012 1.474367 0.414292 23 1 0 -0.367649 -1.505821 -0.290808 24 6 0 -2.950280 -1.377894 -0.552088 25 6 0 -4.317530 -1.234799 -0.704529 26 1 0 -4.918815 -2.035425 -1.118075 27 1 0 -2.480778 -2.309079 -0.848578 28 1 0 -2.234825 1.653407 0.772273 29 1 0 -4.632309 1.922384 0.519708 30 1 0 -8.038138 1.009768 -0.365563 31 1 0 -6.888878 1.390651 0.939663 32 1 0 -6.638375 2.057027 -0.699010 33 8 0 -0.786536 -1.665555 1.990583 34 1 0 0.070870 -1.360914 2.312800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3029016 0.0987292 0.0951866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.0098048650 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 6.98D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003606 0.000039 -0.000127 Ang= -0.41 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= 22211523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2346 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2572 630. Error on total polarization charges = 0.02576 SCF Done: E(RB3LYP) = -935.952501709 A.U. after 15 cycles NFock= 15 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 0.000350648 0.000097671 0.000106060 2 8 0.000059938 -0.000066911 0.000169885 3 6 0.000026074 -0.000093624 -0.000119009 4 6 -0.000302429 0.000043097 0.000034758 5 6 0.000007107 -0.000000507 0.000094979 6 6 0.000171345 -0.000084607 0.000085325 7 6 0.000017634 -0.000764627 -0.000413691 8 6 -0.000702272 0.000567637 -0.000064144 9 6 0.000278479 -0.000496714 0.000364505 10 6 -0.000253767 0.000048165 -0.000079197 11 6 0.000278533 0.000371545 0.000378037 12 6 -0.000000026 0.000197482 -0.000581470 13 6 -0.000338661 -0.000054637 0.000275533 14 6 0.000014955 0.000261618 -0.000176022 15 1 0.000124920 -0.000029590 0.000025801 16 1 -0.000014667 -0.000047160 -0.000276355 17 7 -0.000446658 -0.001149438 0.000462855 18 8 -0.000632435 0.000430113 0.000168618 19 8 0.001201037 0.000304808 -0.000059590 20 1 0.000103444 -0.000079510 -0.000051066 21 1 -0.000009585 -0.000007415 -0.000001516 22 1 -0.000095365 0.000032391 -0.000206445 23 1 -0.000089222 -0.000030258 -0.000111634 24 6 -0.000051859 -0.000203964 0.000142149 25 6 -0.000034936 0.000065368 0.000061420 26 1 0.000017123 0.000033994 0.000016683 27 1 -0.000033066 0.000018943 0.000024806 28 1 0.000151021 0.000060355 -0.000026197 29 1 -0.000075649 -0.000003864 -0.000213508 30 1 -0.000011716 0.000046744 -0.000008979 31 1 0.000026134 -0.000023893 -0.000007626 32 1 0.000097911 -0.000064492 0.000097493 33 8 0.000176828 0.000754030 -0.000213391 34 1 -0.000010821 -0.000132749 0.000100932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201037 RMS 0.000287309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694399 RMS 0.000304335 Search for a saddle point. Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.00875 -0.00131 0.00509 0.00956 0.01331 Eigenvalues --- 0.01661 0.01718 0.01812 0.01855 0.01920 Eigenvalues --- 0.01985 0.02005 0.02036 0.02045 0.02102 Eigenvalues --- 0.02143 0.02149 0.02158 0.02167 0.02172 Eigenvalues --- 0.02187 0.02199 0.02214 0.02230 0.02293 Eigenvalues --- 0.02352 0.02462 0.05446 0.07114 0.10060 Eigenvalues --- 0.10586 0.10603 0.11436 0.15705 0.15993 Eigenvalues --- 0.15995 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16034 0.16042 Eigenvalues --- 0.16145 0.18342 0.19673 0.22003 0.22009 Eigenvalues --- 0.22073 0.22948 0.23000 0.24046 0.24068 Eigenvalues --- 0.25002 0.25005 0.25024 0.25090 0.26532 Eigenvalues --- 0.30664 0.33127 0.34440 0.34458 0.35104 Eigenvalues --- 0.35175 0.35449 0.35479 0.35485 0.35587 Eigenvalues --- 0.35640 0.35751 0.35795 0.35845 0.35905 Eigenvalues --- 0.36152 0.38518 0.39492 0.41526 0.42334 Eigenvalues --- 0.42449 0.42622 0.43104 0.43926 0.44875 Eigenvalues --- 0.45431 0.45745 0.46032 0.46577 0.47915 Eigenvalues --- 0.48596 0.51462 0.53589 0.54012 0.79701 Eigenvalues --- 0.80552 Eigenvectors required to have negative eigenvalues: R16 D22 D25 A25 D40 1 0.76993 0.20708 0.18889 -0.17883 -0.17748 D35 D38 D39 D24 D34 1 0.16429 -0.16275 -0.15354 0.15050 0.14490 RFO step: Lambda0=7.831385985D-06 Lambda=-1.57015416D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10455547 RMS(Int)= 0.02303769 Iteration 2 RMS(Cart)= 0.02398452 RMS(Int)= 0.00196598 Iteration 3 RMS(Cart)= 0.00195366 RMS(Int)= 0.00005294 Iteration 4 RMS(Cart)= 0.00000552 RMS(Int)= 0.00005284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69934 -0.00018 0.00000 -0.00157 -0.00157 2.69777 R2 2.05452 0.00002 0.00000 0.00025 0.00025 2.05477 R3 2.06494 0.00000 0.00000 -0.00008 -0.00008 2.06486 R4 2.06470 0.00006 0.00000 0.00084 0.00084 2.06554 R5 2.57591 -0.00063 0.00000 -0.00331 -0.00331 2.57260 R6 2.64059 -0.00033 0.00000 -0.00252 -0.00252 2.63808 R7 2.64309 0.00004 0.00000 -0.00044 -0.00044 2.64265 R8 2.62798 -0.00015 0.00000 -0.00128 -0.00127 2.62671 R9 2.04206 0.00021 0.00000 0.00211 0.00211 2.04416 R10 2.64365 -0.00015 0.00000 -0.00211 -0.00211 2.64154 R11 2.04585 0.00014 0.00000 0.00180 0.00180 2.04765 R12 2.77017 -0.00060 0.00000 -0.00365 -0.00365 2.76652 R13 2.65428 0.00011 0.00000 -0.00066 -0.00066 2.65363 R14 2.61221 -0.00062 0.00000 0.00151 0.00151 2.61372 R15 2.03990 -0.00009 0.00000 0.00077 0.00077 2.04066 R16 4.16721 0.00062 0.00000 -0.06497 -0.06497 4.10224 R17 2.68504 0.00056 0.00000 -0.00066 -0.00066 2.68438 R18 2.04883 0.00018 0.00000 0.00224 0.00224 2.05106 R19 2.69358 -0.00022 0.00000 0.00018 0.00018 2.69376 R20 2.69400 0.00009 0.00000 0.00306 0.00306 2.69706 R21 2.59253 0.00010 0.00000 -0.00101 -0.00102 2.59151 R22 2.04835 0.00000 0.00000 0.00007 0.00007 2.04842 R23 2.65648 -0.00025 0.00000 -0.00020 -0.00020 2.65628 R24 2.04174 0.00014 0.00000 0.00152 0.00152 2.04326 R25 2.65656 0.00026 0.00000 0.00356 0.00356 2.66012 R26 2.67638 0.00052 0.00000 0.00090 0.00090 2.67728 R27 2.59250 0.00021 0.00000 0.00106 0.00106 2.59356 R28 2.04264 -0.00028 0.00000 -0.00302 -0.00302 2.03962 R29 2.04432 -0.00010 0.00000 -0.00052 -0.00052 2.04380 R30 2.35932 -0.00075 0.00000 -0.00141 -0.00141 2.35791 R31 2.35893 -0.00008 0.00000 0.00185 0.00185 2.36078 R32 2.61376 -0.00005 0.00000 0.00112 0.00112 2.61488 R33 2.04880 0.00003 0.00000 0.00043 0.00043 2.04923 R34 2.04717 -0.00000 0.00000 -0.00009 -0.00009 2.04708 R35 1.82412 -0.00000 0.00000 0.00110 0.00110 1.82522 A1 1.84608 0.00007 0.00000 0.00265 0.00265 1.84873 A2 1.93945 0.00002 0.00000 0.00099 0.00099 1.94044 A3 1.94094 -0.00019 0.00000 -0.00505 -0.00505 1.93590 A4 1.91127 0.00000 0.00000 -0.00028 -0.00028 1.91099 A5 1.91045 0.00010 0.00000 0.00301 0.00302 1.91347 A6 1.91434 0.00001 0.00000 -0.00110 -0.00110 1.91324 A7 2.07067 -0.00144 0.00000 -0.02070 -0.02070 2.04997 A8 2.17603 -0.00083 0.00000 -0.01236 -0.01236 2.16366 A9 2.02531 0.00049 0.00000 0.00719 0.00719 2.03249 A10 2.08185 0.00034 0.00000 0.00518 0.00518 2.08703 A11 2.09091 -0.00009 0.00000 -0.00199 -0.00199 2.08892 A12 2.11204 -0.00004 0.00000 -0.00105 -0.00106 2.11098 A13 2.08024 0.00014 0.00000 0.00304 0.00303 2.08327 A14 2.12719 -0.00011 0.00000 -0.00239 -0.00241 2.12478 A15 2.05922 0.00011 0.00000 0.00506 0.00502 2.06424 A16 2.09675 0.00000 0.00000 -0.00277 -0.00280 2.09395 A17 2.15891 -0.00038 0.00000 -0.01061 -0.01061 2.14830 A18 2.04508 0.00025 0.00000 0.00544 0.00545 2.05053 A19 2.07913 0.00013 0.00000 0.00517 0.00517 2.08430 A20 2.16278 -0.00022 0.00000 -0.01706 -0.01725 2.14553 A21 1.98859 0.00001 0.00000 -0.00044 -0.00066 1.98793 A22 1.67191 0.00016 0.00000 -0.00665 -0.00663 1.66528 A23 2.06500 0.00018 0.00000 0.00321 0.00277 2.06776 A24 1.91064 -0.00013 0.00000 0.00604 0.00592 1.91656 A25 1.43969 0.00011 0.00000 0.04348 0.04338 1.48307 A26 2.19000 0.00033 0.00000 0.00422 0.00416 2.19416 A27 2.07532 -0.00030 0.00000 -0.00840 -0.00845 2.06687 A28 2.01727 -0.00002 0.00000 0.00482 0.00476 2.02203 A29 2.08743 -0.00030 0.00000 -0.00226 -0.00227 2.08516 A30 2.16295 0.00036 0.00000 0.00416 0.00415 2.16711 A31 2.03280 -0.00006 0.00000 -0.00188 -0.00191 2.03088 A32 2.13283 0.00004 0.00000 0.00000 -0.00002 2.13281 A33 2.06972 -0.00002 0.00000 -0.00039 -0.00038 2.06934 A34 2.08063 -0.00001 0.00000 0.00038 0.00039 2.08102 A35 2.08812 0.00016 0.00000 0.00343 0.00341 2.09154 A36 2.10969 -0.00008 0.00000 -0.00150 -0.00149 2.10820 A37 2.08537 -0.00008 0.00000 -0.00193 -0.00192 2.08345 A38 2.09178 -0.00011 0.00000 -0.00264 -0.00265 2.08912 A39 2.09878 -0.00094 0.00000 -0.01438 -0.01438 2.08440 A40 2.09263 0.00104 0.00000 0.01701 0.01701 2.10964 A41 2.09667 -0.00008 0.00000 -0.00051 -0.00052 2.09615 A42 2.08134 0.00005 0.00000 0.00067 0.00067 2.08201 A43 2.10515 0.00002 0.00000 -0.00012 -0.00012 2.10503 A44 2.12414 0.00005 0.00000 0.00157 0.00156 2.12570 A45 2.08961 0.00006 0.00000 0.00091 0.00091 2.09052 A46 2.06941 -0.00011 0.00000 -0.00245 -0.00244 2.06696 A47 2.08263 -0.00103 0.00000 -0.01687 -0.01697 2.06566 A48 2.07616 0.00169 0.00000 0.02691 0.02681 2.10297 A49 2.12436 -0.00066 0.00000 -0.00984 -0.00994 2.11442 A50 2.12528 -0.00018 0.00000 -0.00334 -0.00334 2.12194 A51 2.07870 0.00013 0.00000 0.00329 0.00328 2.08198 A52 2.07921 0.00006 0.00000 0.00006 0.00006 2.07926 A53 2.09604 -0.00020 0.00000 -0.00289 -0.00289 2.09315 A54 2.07618 0.00012 0.00000 0.00206 0.00205 2.07824 A55 2.11096 0.00008 0.00000 0.00082 0.00082 2.11178 A56 1.66736 -0.00022 0.00000 0.04728 0.04728 1.71463 D1 3.13954 0.00001 0.00000 0.00426 0.00425 -3.13939 D2 -1.07092 0.00006 0.00000 0.00603 0.00603 -1.06489 D3 1.06701 -0.00005 0.00000 0.00177 0.00177 1.06878 D4 -0.00266 -0.00003 0.00000 -0.00538 -0.00538 -0.00804 D5 3.13904 -0.00007 0.00000 -0.00663 -0.00663 3.13241 D6 -3.13830 -0.00005 0.00000 -0.00114 -0.00113 -3.13943 D7 0.00359 -0.00002 0.00000 0.00379 0.00379 0.00738 D8 0.00318 -0.00000 0.00000 0.00015 0.00015 0.00333 D9 -3.13812 0.00002 0.00000 0.00507 0.00508 -3.13304 D10 -3.13936 0.00004 0.00000 0.00204 0.00205 -3.13731 D11 0.00079 0.00003 0.00000 -0.00278 -0.00278 -0.00198 D12 0.00234 0.00000 0.00000 0.00087 0.00086 0.00320 D13 -3.14070 -0.00002 0.00000 -0.00396 -0.00396 3.13852 D14 -0.00352 -0.00002 0.00000 -0.00151 -0.00151 -0.00503 D15 -3.13640 0.00005 0.00000 0.01268 0.01271 -3.12369 D16 3.13778 -0.00004 0.00000 -0.00634 -0.00635 3.13143 D17 0.00491 0.00003 0.00000 0.00785 0.00787 0.01277 D18 3.12696 0.00004 0.00000 0.00229 0.00229 3.12925 D19 -0.00163 0.00003 0.00000 0.00178 0.00178 0.00015 D20 -0.02353 -0.00003 0.00000 -0.01216 -0.01213 -0.03566 D21 3.13106 -0.00004 0.00000 -0.01267 -0.01264 3.11842 D22 -0.34487 -0.00010 0.00000 -0.12158 -0.12158 -0.46645 D23 -3.09382 -0.00006 0.00000 -0.08259 -0.08264 3.10672 D24 1.71746 -0.00025 0.00000 -0.12730 -0.12724 1.59022 D25 2.78348 -0.00010 0.00000 -0.12106 -0.12106 2.66242 D26 0.03454 -0.00005 0.00000 -0.08206 -0.08212 -0.04759 D27 -1.43737 -0.00024 0.00000 -0.12678 -0.12672 -1.56409 D28 0.00730 -0.00003 0.00000 -0.00074 -0.00074 0.00656 D29 -3.13564 -0.00000 0.00000 0.00270 0.00271 -3.13293 D30 -3.12192 -0.00004 0.00000 -0.00111 -0.00110 -3.12302 D31 0.01833 -0.00000 0.00000 0.00234 0.00234 0.02068 D32 -2.94639 0.00005 0.00000 0.02067 0.02061 -2.92578 D33 0.23389 -0.00002 0.00000 -0.00039 -0.00039 0.23350 D34 -0.21332 -0.00004 0.00000 -0.02092 -0.02098 -0.23430 D35 2.96696 -0.00011 0.00000 -0.04198 -0.04198 2.92498 D36 1.39047 0.00009 0.00000 0.03556 0.03559 1.42606 D37 -1.71244 0.00002 0.00000 0.01451 0.01459 -1.69785 D38 -2.60041 -0.00000 0.00000 -0.35576 -0.35572 -2.95613 D39 -0.34707 -0.00023 0.00000 -0.37626 -0.37647 -0.72353 D40 1.70266 -0.00000 0.00000 -0.35830 -0.35813 1.34453 D41 3.12491 -0.00012 0.00000 -0.03941 -0.03945 3.08546 D42 -0.01472 -0.00018 0.00000 -0.04974 -0.04979 -0.06451 D43 -0.05423 -0.00005 0.00000 -0.01924 -0.01919 -0.07342 D44 3.08932 -0.00011 0.00000 -0.02957 -0.02953 3.05980 D45 -3.13542 -0.00001 0.00000 0.00498 0.00500 -3.13041 D46 0.00423 -0.00002 0.00000 0.00335 0.00336 0.00759 D47 0.00436 0.00005 0.00000 0.01456 0.01456 0.01892 D48 -3.13918 0.00004 0.00000 0.01293 0.01291 -3.12627 D49 3.13063 -0.00001 0.00000 0.00309 0.00310 3.13373 D50 -0.01939 0.00002 0.00000 0.00830 0.00831 -0.01107 D51 -0.00906 -0.00007 0.00000 -0.00695 -0.00694 -0.01601 D52 3.12411 -0.00004 0.00000 -0.00173 -0.00173 3.12238 D53 0.00170 0.00002 0.00000 -0.01017 -0.01018 -0.00848 D54 -3.14148 -0.00002 0.00000 -0.00693 -0.00695 3.13476 D55 -3.13794 0.00002 0.00000 -0.00852 -0.00852 3.13673 D56 0.00208 -0.00001 0.00000 -0.00528 -0.00529 -0.00321 D57 -0.00344 -0.00006 0.00000 -0.00224 -0.00224 -0.00568 D58 3.14127 -0.00002 0.00000 0.00177 0.00173 -3.14018 D59 3.13971 -0.00002 0.00000 -0.00543 -0.00542 3.13429 D60 0.00124 0.00001 0.00000 -0.00142 -0.00145 -0.00021 D61 -0.00118 0.00003 0.00000 0.00964 0.00963 0.00846 D62 -3.13462 0.00003 0.00000 0.00302 0.00303 -3.13159 D63 3.13731 -0.00000 0.00000 0.00558 0.00555 -3.14033 D64 0.00386 -0.00001 0.00000 -0.00103 -0.00106 0.00280 D65 0.04382 0.00013 0.00000 -0.12101 -0.12101 -0.07719 D66 -3.08908 -0.00077 0.00000 -0.14679 -0.14680 3.04730 D67 -3.09465 0.00017 0.00000 -0.11696 -0.11696 3.07158 D68 0.05563 -0.00074 0.00000 -0.14275 -0.14274 -0.08711 D69 0.00763 0.00003 0.00000 -0.00479 -0.00479 0.00284 D70 -3.12564 -0.00000 0.00000 -0.00996 -0.00995 -3.13559 D71 3.14096 0.00004 0.00000 0.00193 0.00191 -3.14032 D72 0.00769 0.00000 0.00000 -0.00325 -0.00325 0.00444 D73 -0.00775 0.00002 0.00000 -0.00054 -0.00054 -0.00829 D74 3.13531 0.00004 0.00000 0.00438 0.00438 3.13969 D75 3.13518 -0.00001 0.00000 -0.00399 -0.00398 3.13120 D76 -0.00494 0.00001 0.00000 0.00093 0.00094 -0.00400 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.427476 0.001800 NO RMS Displacement 0.112266 0.001200 NO Predicted change in Energy=-8.684775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017041 0.065447 -0.066930 2 8 0 -0.033161 0.068857 1.359780 3 6 0 1.150421 0.007600 2.029619 4 6 0 2.396930 -0.066977 1.405524 5 6 0 3.550930 -0.128412 2.177920 6 6 0 3.502591 -0.111795 3.574828 7 6 0 4.697600 -0.190165 4.416880 8 6 0 5.868047 -0.801991 4.006096 9 6 0 6.968412 -1.132464 4.841463 10 6 0 8.084770 -1.825838 4.289228 11 6 0 9.170389 -2.183756 5.046843 12 6 0 9.207935 -1.856764 6.413406 13 6 0 8.132472 -1.157447 6.992966 14 6 0 7.048248 -0.805772 6.228499 15 1 0 6.239683 -0.264020 6.700133 16 1 0 8.172345 -0.901579 8.040758 17 7 0 10.334503 -2.229224 7.187559 18 8 0 11.226000 -2.913511 6.645461 19 8 0 10.435230 -1.862431 8.377516 20 1 0 10.002354 -2.715010 4.605594 21 1 0 8.068066 -2.078928 3.235342 22 1 0 5.982207 -1.045464 2.954560 23 1 0 4.491680 -0.130842 5.475276 24 6 0 2.237409 -0.030373 4.178624 25 6 0 1.077479 0.023689 3.426052 26 1 0 0.106167 0.084624 3.901772 27 1 0 2.166378 -0.007292 5.260456 28 1 0 4.507111 -0.168670 1.669760 29 1 0 2.479624 -0.072921 0.326981 30 1 0 -1.015897 0.121356 -0.401922 31 1 0 0.570041 0.928890 -0.444550 32 1 0 0.474545 -0.854812 -0.439134 33 8 0 4.996316 1.955949 4.548772 34 1 0 5.874697 1.949050 4.950389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427597 0.000000 3 C 2.383991 1.361361 0.000000 4 C 2.801701 2.434314 1.396009 0.000000 5 C 4.191098 3.681573 2.408929 1.389995 0.000000 6 C 5.044093 4.176197 2.816848 2.435236 1.397843 7 C 6.486719 5.638533 4.280258 3.791639 2.516269 8 C 7.181661 6.525766 5.178599 4.399076 3.027369 9 C 8.593537 7.911215 6.561649 5.817163 4.447670 10 C 9.361695 8.835855 7.520141 6.615199 5.281532 11 C 10.723496 10.167302 8.844522 7.976196 6.635773 12 C 11.408865 10.707241 9.360395 8.641297 7.275181 13 C 10.825794 9.995707 8.645298 8.081155 6.725630 14 C 9.477833 8.638041 7.285365 6.741043 5.394186 15 H 9.199074 8.244922 6.912891 6.545109 5.262907 16 H 11.540309 10.625796 9.288047 8.836193 7.505207 17 N 12.819640 12.113325 10.768245 10.055462 8.690614 18 O 13.400416 12.790686 11.461073 10.654209 9.307116 19 O 13.548581 12.750126 11.401776 10.791042 9.425253 20 H 11.369693 10.908565 9.612751 8.665737 7.362402 21 H 8.962273 8.588398 7.325379 6.289512 5.032610 22 H 6.778402 6.322159 5.030966 4.026309 2.712059 23 H 7.125796 6.119752 4.801638 4.577656 3.428932 24 C 4.792071 3.620942 2.408570 2.777926 2.395364 25 C 3.650643 2.346282 1.398429 2.414892 2.774695 26 H 3.969749 2.545856 2.145077 3.391435 3.857907 27 H 5.745083 4.478732 3.386841 3.862281 3.381373 28 H 4.819920 4.557036 3.380523 2.129090 1.083572 29 H 2.497725 2.720453 2.161537 1.081725 2.139334 30 H 1.087339 2.017950 3.258568 3.866487 5.251083 31 H 1.092675 2.087850 2.703170 2.784250 4.108641 32 H 1.093034 2.084952 2.700983 2.778311 4.103751 33 O 7.047828 6.247114 4.993306 4.552916 3.471980 34 H 7.939369 7.164522 5.883783 5.359598 4.171609 6 7 8 9 10 6 C 0.000000 7 C 1.463981 0.000000 8 C 2.501548 1.383120 0.000000 9 C 3.828582 2.494952 1.420512 0.000000 10 C 4.944155 3.763594 2.458106 1.425477 0.000000 11 C 6.211584 4.937317 3.727988 2.448693 1.371369 12 C 6.607071 5.206418 4.250005 2.830385 2.403038 13 C 5.849175 4.401158 3.765018 2.446349 2.785537 14 C 4.482773 3.030921 2.516340 1.427224 2.423980 15 H 4.157207 2.756214 2.772249 2.177130 3.414101 16 H 6.509600 5.070745 4.647387 3.426113 3.864699 17 N 8.013136 6.603719 5.666387 4.247072 3.691117 18 O 8.770943 7.416414 6.335016 4.955159 4.074579 19 O 8.613479 7.169624 6.410383 5.005532 4.715941 20 H 7.077155 5.877999 4.594730 3.429999 2.137252 21 H 4.982812 4.040234 2.657952 2.164407 1.083979 22 H 2.721206 2.126060 1.085374 2.130862 2.609807 23 H 2.142513 1.079872 2.122102 2.745754 4.146084 24 C 1.404238 2.476861 3.715735 4.902688 6.117806 25 C 2.433447 3.759356 4.895686 6.167915 7.298490 26 H 3.417773 4.628402 5.830629 7.032406 8.213288 27 H 2.153538 2.674350 3.988398 4.949858 6.267196 28 H 2.154432 2.753800 2.776996 4.128753 4.733652 29 H 3.405360 4.654077 5.054585 6.453867 7.084474 30 H 6.023756 7.480772 8.226291 9.634020 10.422120 31 H 5.083136 6.474761 7.132535 8.551623 9.298835 32 H 5.082621 6.469685 6.989472 8.374492 9.011982 33 O 2.730449 2.170814 2.942898 3.676020 4.889563 34 H 3.430180 2.499285 2.908602 3.271667 4.423950 11 12 13 14 15 11 C 0.000000 12 C 1.405642 0.000000 13 C 2.432689 1.407677 0.000000 14 C 2.792603 2.408946 1.372452 0.000000 15 H 3.873990 3.380765 2.113436 1.081533 0.000000 16 H 3.406405 2.152463 1.079318 2.134726 2.436994 17 N 2.437190 1.416755 2.456729 3.707490 4.568059 18 O 2.704378 2.289793 3.574135 4.697875 5.646783 19 O 3.577213 2.316034 2.777891 4.148065 4.792823 20 H 1.081249 2.153108 3.409107 3.873726 4.955013 21 H 2.123121 3.383601 3.869498 3.408804 4.317598 22 H 3.979681 4.798661 4.576559 3.451459 3.834875 23 H 5.127215 5.109008 4.075864 2.749349 2.138580 24 C 7.311434 7.544414 6.628919 5.286530 4.736115 25 C 8.543710 8.863674 7.993177 6.647692 6.119701 26 H 9.413653 9.639475 8.690212 7.375565 6.750733 27 H 7.337492 7.371117 6.318126 5.040569 4.327862 28 H 6.100117 6.888366 6.515937 5.257887 5.321236 29 H 8.455711 9.246450 8.807169 7.499154 7.402136 30 H 11.779771 12.445417 11.832681 10.481054 10.160273 31 H 10.668174 11.375616 10.810171 9.460750 9.198607 32 H 10.367244 11.146001 10.675745 9.363403 9.195379 33 O 5.899841 5.979246 5.050029 3.828709 3.332053 34 H 5.286868 5.266414 4.349712 3.255739 2.844732 16 17 18 19 20 16 H 0.000000 17 N 2.676848 0.000000 18 O 3.914018 1.247752 0.000000 19 O 2.481389 1.249272 2.174880 0.000000 20 H 4.293929 2.648180 2.387000 3.891230 0.000000 21 H 4.948641 4.558437 4.722075 5.665006 2.454315 22 H 5.539568 6.185633 6.679051 7.064368 4.655629 23 H 4.552256 6.440008 7.379949 6.837191 6.148318 24 C 7.134321 8.913561 9.756666 9.391027 8.227026 25 C 8.514033 10.242903 11.044647 10.753695 9.409846 26 H 9.119596 10.989502 11.839229 11.424222 10.308630 27 H 6.678433 8.681531 9.614630 9.029480 8.316436 28 H 7.386522 8.285559 8.799729 9.110731 6.730577 29 H 9.622686 10.649709 11.157564 11.458845 9.048681 30 H 12.519945 13.854856 14.447840 14.565104 12.430690 31 H 11.538895 12.789351 13.363449 13.525615 11.302676 32 H 11.452811 12.540903 13.039307 13.340310 10.940236 33 O 5.517843 7.278401 8.180264 7.669491 6.847008 34 H 4.791206 6.507901 7.426589 6.860835 6.237780 21 22 23 24 25 21 H 0.000000 22 H 2.344716 0.000000 23 H 4.647890 3.067933 0.000000 24 C 6.251633 4.068446 2.602525 0.000000 25 C 7.302443 5.041999 3.984968 1.383737 0.000000 26 H 8.277495 6.058230 4.664232 2.152223 1.083268 27 H 6.574396 4.577718 2.338470 1.084406 2.133471 28 H 4.333651 2.143686 3.805735 3.386011 3.857971 29 H 6.611604 4.485320 5.527808 3.859486 3.402879 30 H 10.029422 7.848624 8.058440 5.620358 4.364074 31 H 8.877440 6.689063 7.179597 5.007398 4.007298 32 H 8.524189 6.472083 7.186219 5.011096 4.009359 33 O 5.238414 3.538640 2.338325 3.419657 4.511255 34 H 4.896617 3.600278 2.552292 4.212315 5.389241 26 27 28 29 30 26 H 0.000000 27 H 2.469603 0.000000 28 H 4.941087 4.289308 0.000000 29 H 4.293862 4.943845 2.433706 0.000000 30 H 4.447714 6.496611 5.905895 3.575991 0.000000 31 H 4.451795 5.997651 4.601680 2.290282 1.780204 32 H 4.456648 6.005491 4.602153 2.284432 1.782051 33 O 5.275796 3.517010 3.611376 5.317290 8.001363 34 H 6.152367 4.204170 4.137336 6.082004 8.914481 31 32 33 34 31 H 0.000000 32 H 1.786265 0.000000 33 O 6.751298 7.295616 0.000000 34 H 7.634491 8.128360 0.965865 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.931694 1.235977 -0.024789 2 8 0 -6.272063 0.087582 -0.557809 3 6 0 -4.929242 -0.013981 -0.358264 4 6 0 -4.167832 0.937037 0.323397 5 6 0 -2.799454 0.744414 0.473467 6 6 0 -2.155678 -0.386490 -0.036998 7 6 0 -0.714810 -0.611861 0.090858 8 6 0 0.199261 0.418657 0.215475 9 6 0 1.609354 0.295344 0.095954 10 6 0 2.425025 1.461287 0.181062 11 6 0 3.790073 1.408587 0.060564 12 6 0 4.426850 0.172290 -0.144167 13 6 0 3.657956 -1.004583 -0.217163 14 6 0 2.292012 -0.942804 -0.098821 15 1 0 1.728293 -1.864196 -0.153321 16 1 0 4.154490 -1.951398 -0.365226 17 7 0 5.837674 0.127667 -0.265734 18 8 0 6.466439 1.205405 -0.270259 19 8 0 6.432558 -0.967849 -0.347211 20 1 0 4.386347 2.308426 0.122593 21 1 0 1.944489 2.419295 0.343283 22 1 0 -0.171539 1.413864 0.439323 23 1 0 -0.379825 -1.549421 -0.327341 24 6 0 -2.944290 -1.331198 -0.713388 25 6 0 -4.306380 -1.152505 -0.879235 26 1 0 -4.905495 -1.886615 -1.404224 27 1 0 -2.476234 -2.223518 -1.114171 28 1 0 -2.233409 1.488584 1.021128 29 1 0 -4.627981 1.821932 0.742148 30 1 0 -7.981171 1.125717 -0.286984 31 1 0 -6.830198 1.280480 1.062252 32 1 0 -6.536833 2.153710 -0.468157 33 8 0 -0.844280 -1.710361 1.958735 34 1 0 0.097210 -1.729777 2.173480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865155 0.0991164 0.0956777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.4214089999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.62D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999836 -0.018123 0.000509 -0.000263 Ang= -2.08 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= 22016043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2644 564. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2336 358. Error on total polarization charges = 0.02568 SCF Done: E(RB3LYP) = -935.952041854 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 -0.001683854 -0.000387322 -0.000846015 2 8 -0.000514383 0.000411418 -0.000681415 3 6 0.000098739 -0.000338521 0.000759247 4 6 0.001487713 -0.000078013 -0.000223399 5 6 0.000058011 0.000577424 -0.000500790 6 6 -0.000652859 -0.000250071 -0.000040903 7 6 0.000505601 0.001153751 0.000859858 8 6 0.001534370 -0.001213374 0.000461687 9 6 -0.000312722 0.001178990 -0.000640795 10 6 0.000288275 -0.000142903 0.000239304 11 6 -0.000523365 -0.001019584 -0.001380628 12 6 -0.000713643 0.000650631 0.001915297 13 6 0.001733304 -0.000751000 -0.000884568 14 6 -0.000166704 -0.000591704 -0.000001768 15 1 -0.000361726 0.000246568 -0.000035068 16 1 0.000094258 0.000327681 0.001251426 17 7 0.002471925 0.001355664 -0.001176134 18 8 0.002144653 -0.001777693 -0.000065971 19 8 -0.004885076 0.000585177 -0.000819251 20 1 -0.000547522 0.000437202 0.000230731 21 1 0.000040486 -0.000006546 0.000023618 22 1 0.000364076 -0.000133028 0.000805236 23 1 0.000343102 0.000088839 0.000427800 24 6 0.000136643 0.000548634 -0.000514934 25 6 0.000114400 0.000126591 -0.000262587 26 1 -0.000036854 -0.000097899 -0.000048436 27 1 0.000139578 -0.000128043 -0.000083404 28 1 -0.000564945 -0.000173700 0.000147110 29 1 0.000433390 -0.000042756 0.001133248 30 1 0.000040248 -0.000128795 0.000025462 31 1 -0.000192164 0.000049282 0.000035329 32 1 -0.000508828 0.000255387 -0.000369382 33 8 -0.000347815 -0.000364517 0.000390888 34 1 -0.000016312 -0.000367769 -0.000130792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885076 RMS 0.000878875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008084521 RMS 0.001338010 Search for a saddle point. Step number 25 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 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 --- -0.01375 -0.00048 0.00086 0.00856 0.00893 Eigenvalues --- 0.01344 0.01717 0.01744 0.01844 0.01910 Eigenvalues --- 0.01986 0.02005 0.02038 0.02045 0.02079 Eigenvalues --- 0.02141 0.02147 0.02156 0.02159 0.02171 Eigenvalues --- 0.02182 0.02188 0.02211 0.02224 0.02292 Eigenvalues --- 0.02330 0.02662 0.05425 0.07094 0.10063 Eigenvalues --- 0.10603 0.10613 0.11218 0.15609 0.15989 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16041 0.16053 Eigenvalues --- 0.16152 0.18361 0.19705 0.22004 0.22010 Eigenvalues --- 0.22086 0.22947 0.23007 0.24041 0.24068 Eigenvalues --- 0.25002 0.25004 0.25025 0.25198 0.29981 Eigenvalues --- 0.30696 0.33377 0.34440 0.34465 0.35104 Eigenvalues --- 0.35188 0.35449 0.35479 0.35490 0.35587 Eigenvalues --- 0.35644 0.35751 0.35799 0.35896 0.35982 Eigenvalues --- 0.36179 0.38513 0.39538 0.41529 0.42347 Eigenvalues --- 0.42507 0.42617 0.43158 0.43849 0.44873 Eigenvalues --- 0.45444 0.45754 0.46047 0.46610 0.47925 Eigenvalues --- 0.48596 0.51459 0.53850 0.54014 0.79755 Eigenvalues --- 0.80557 Eigenvectors required to have negative eigenvalues: R16 D26 D23 D34 D33 1 -0.82799 0.23975 0.19372 -0.18994 0.18396 A25 D35 D32 D37 D22 1 0.18351 -0.11485 0.10887 0.10842 -0.09649 RFO step: Lambda0=2.609927965D-07 Lambda=-1.17028456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16825754 RMS(Int)= 0.01572704 Iteration 2 RMS(Cart)= 0.04882763 RMS(Int)= 0.00069243 Iteration 3 RMS(Cart)= 0.00110158 RMS(Int)= 0.00019593 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69777 0.00106 0.00000 0.00352 0.00352 2.70129 R2 2.05477 -0.00005 0.00000 -0.00001 -0.00001 2.05476 R3 2.06486 -0.00007 0.00000 -0.00045 -0.00045 2.06441 R4 2.06554 -0.00030 0.00000 -0.00085 -0.00085 2.06469 R5 2.57260 0.00340 0.00000 0.01140 0.01140 2.58400 R6 2.63808 0.00179 0.00000 0.00848 0.00847 2.64654 R7 2.64265 -0.00013 0.00000 -0.00273 -0.00275 2.63990 R8 2.62671 0.00071 0.00000 0.00045 0.00045 2.62716 R9 2.04416 -0.00110 0.00000 -0.00478 -0.00478 2.03939 R10 2.64154 0.00059 0.00000 -0.00015 -0.00014 2.64140 R11 2.04765 -0.00056 0.00000 -0.00050 -0.00050 2.04715 R12 2.76652 0.00220 0.00000 0.00813 0.00813 2.77466 R13 2.65363 -0.00048 0.00000 -0.00488 -0.00487 2.64876 R14 2.61372 0.00140 0.00000 0.00950 0.00950 2.62321 R15 2.04066 0.00036 0.00000 -0.00006 -0.00006 2.04060 R16 4.10224 -0.00076 0.00000 -0.09106 -0.09106 4.01119 R17 2.68438 -0.00148 0.00000 -0.00602 -0.00602 2.67836 R18 2.05106 -0.00071 0.00000 -0.00101 -0.00101 2.05005 R19 2.69376 0.00056 0.00000 0.00246 0.00243 2.69619 R20 2.69706 -0.00079 0.00000 0.00082 0.00077 2.69783 R21 2.59151 0.00001 0.00000 -0.00067 -0.00065 2.59086 R22 2.04842 -0.00002 0.00000 0.00003 0.00003 2.04845 R23 2.65628 0.00095 0.00000 0.00558 0.00563 2.66191 R24 2.04326 -0.00073 0.00000 -0.00383 -0.00383 2.03943 R25 2.66012 -0.00148 0.00000 -0.00308 -0.00304 2.65708 R26 2.67728 -0.00138 0.00000 -0.00474 -0.00474 2.67254 R27 2.59356 -0.00065 0.00000 -0.00304 -0.00306 2.59050 R28 2.03962 0.00130 0.00000 0.00475 0.00475 2.04437 R29 2.04380 0.00038 0.00000 0.00047 0.00047 2.04427 R30 2.35791 0.00254 0.00000 0.00550 0.00550 2.36341 R31 2.36078 -0.00100 0.00000 -0.00110 -0.00110 2.35968 R32 2.61488 0.00017 0.00000 0.00324 0.00323 2.61812 R33 2.04923 -0.00009 0.00000 0.00039 0.00039 2.04962 R34 2.04708 0.00001 0.00000 -0.00002 -0.00002 2.04706 R35 1.82522 -0.00006 0.00000 -0.00110 -0.00110 1.82412 A1 1.84873 -0.00029 0.00000 -0.00034 -0.00035 1.84838 A2 1.94044 -0.00006 0.00000 -0.00014 -0.00014 1.94030 A3 1.93590 0.00082 0.00000 0.00688 0.00688 1.94277 A4 1.91099 -0.00009 0.00000 -0.00330 -0.00330 1.90769 A5 1.91347 -0.00044 0.00000 -0.00343 -0.00343 1.91003 A6 1.91324 0.00003 0.00000 0.00011 0.00010 1.91334 A7 2.04997 0.00727 0.00000 0.03756 0.03756 2.08754 A8 2.16366 0.00420 0.00000 0.02049 0.02049 2.18416 A9 2.03249 -0.00262 0.00000 -0.01354 -0.01354 2.01896 A10 2.08703 -0.00158 0.00000 -0.00694 -0.00696 2.08006 A11 2.08892 0.00041 0.00000 0.00271 0.00271 2.09163 A12 2.11098 0.00032 0.00000 0.00320 0.00320 2.11418 A13 2.08327 -0.00074 0.00000 -0.00593 -0.00593 2.07734 A14 2.12478 0.00043 0.00000 -0.00043 -0.00050 2.12427 A15 2.06424 -0.00035 0.00000 0.00608 0.00598 2.07021 A16 2.09395 -0.00008 0.00000 -0.00614 -0.00623 2.08771 A17 2.14830 0.00171 0.00000 -0.00055 -0.00066 2.14763 A18 2.05053 -0.00101 0.00000 0.00006 -0.00001 2.05051 A19 2.08430 -0.00070 0.00000 0.00020 0.00009 2.08439 A20 2.14553 0.00115 0.00000 -0.01173 -0.01173 2.13380 A21 1.98793 -0.00025 0.00000 0.00276 0.00262 1.99055 A22 1.66528 -0.00028 0.00000 0.02370 0.02368 1.68896 A23 2.06776 -0.00082 0.00000 0.00258 0.00258 2.07034 A24 1.91656 0.00003 0.00000 -0.01588 -0.01582 1.90075 A25 1.48307 -0.00016 0.00000 0.01028 0.01027 1.49333 A26 2.19416 -0.00115 0.00000 0.00105 -0.00031 2.19385 A27 2.06687 0.00112 0.00000 -0.00417 -0.00552 2.06135 A28 2.02203 0.00003 0.00000 0.00454 0.00316 2.02519 A29 2.08516 0.00111 0.00000 0.00372 0.00370 2.08886 A30 2.16711 -0.00146 0.00000 -0.00384 -0.00385 2.16326 A31 2.03088 0.00035 0.00000 -0.00011 -0.00052 2.03037 A32 2.13281 -0.00017 0.00000 -0.00013 -0.00033 2.13248 A33 2.06934 0.00013 0.00000 0.00026 0.00033 2.06967 A34 2.08102 0.00004 0.00000 -0.00016 -0.00009 2.08094 A35 2.09154 -0.00084 0.00000 -0.00180 -0.00191 2.08963 A36 2.10820 0.00037 0.00000 -0.00029 -0.00025 2.10795 A37 2.08345 0.00048 0.00000 0.00210 0.00214 2.08559 A38 2.08912 0.00055 0.00000 -0.00017 -0.00027 2.08885 A39 2.08440 0.00451 0.00000 0.02652 0.02653 2.11093 A40 2.10964 -0.00506 0.00000 -0.02642 -0.02640 2.08324 A41 2.09615 0.00030 0.00000 0.00216 0.00199 2.09814 A42 2.08201 -0.00018 0.00000 -0.00106 -0.00100 2.08101 A43 2.10503 -0.00012 0.00000 -0.00111 -0.00106 2.10397 A44 2.12570 -0.00018 0.00000 -0.00078 -0.00103 2.12467 A45 2.09052 -0.00013 0.00000 -0.00065 -0.00054 2.08998 A46 2.06696 0.00031 0.00000 0.00145 0.00156 2.06852 A47 2.06566 0.00531 0.00000 0.03524 0.03516 2.10083 A48 2.10297 -0.00808 0.00000 -0.03859 -0.03866 2.06431 A49 2.11442 0.00281 0.00000 0.00369 0.00362 2.11804 A50 2.12194 0.00081 0.00000 0.00037 0.00038 2.12232 A51 2.08198 -0.00055 0.00000 0.00164 0.00164 2.08362 A52 2.07926 -0.00026 0.00000 -0.00201 -0.00201 2.07725 A53 2.09315 0.00093 0.00000 0.00424 0.00421 2.09736 A54 2.07824 -0.00052 0.00000 -0.00117 -0.00118 2.07706 A55 2.11178 -0.00041 0.00000 -0.00314 -0.00315 2.10864 A56 1.71463 -0.00067 0.00000 -0.04699 -0.04699 1.66765 D1 -3.13939 0.00005 0.00000 0.02221 0.02221 -3.11717 D2 -1.06489 -0.00027 0.00000 0.01797 0.01797 -1.04692 D3 1.06878 0.00031 0.00000 0.02283 0.02284 1.09162 D4 -0.00804 0.00010 0.00000 -0.04428 -0.04426 -0.05230 D5 3.13241 0.00005 0.00000 -0.04761 -0.04763 3.08478 D6 -3.13943 0.00001 0.00000 -0.01110 -0.01113 3.13262 D7 0.00738 -0.00004 0.00000 -0.00629 -0.00628 0.00109 D8 0.00333 0.00006 0.00000 -0.00767 -0.00765 -0.00431 D9 -3.13304 0.00002 0.00000 -0.00286 -0.00280 -3.13584 D10 -3.13731 -0.00004 0.00000 0.01565 0.01563 -3.12168 D11 -0.00198 0.00005 0.00000 0.00475 0.00472 0.00273 D12 0.00320 -0.00009 0.00000 0.01250 0.01249 0.01569 D13 3.13852 0.00001 0.00000 0.00160 0.00158 3.14010 D14 -0.00503 0.00007 0.00000 -0.00894 -0.00893 -0.01396 D15 -3.12369 -0.00014 0.00000 0.01596 0.01604 -3.10764 D16 3.13143 0.00012 0.00000 -0.01364 -0.01365 3.11778 D17 0.01277 -0.00010 0.00000 0.01125 0.01133 0.02410 D18 3.12925 -0.00013 0.00000 -0.00666 -0.00668 3.12257 D19 0.00015 -0.00018 0.00000 0.01998 0.01997 0.02012 D20 -0.03566 0.00009 0.00000 -0.03181 -0.03174 -0.06740 D21 3.11842 0.00004 0.00000 -0.00518 -0.00509 3.11333 D22 -0.46645 -0.00005 0.00000 -0.25079 -0.25075 -0.71719 D23 3.10672 -0.00003 0.00000 -0.23587 -0.23585 2.87088 D24 1.59022 0.00029 0.00000 -0.25774 -0.25778 1.33244 D25 2.66242 0.00000 0.00000 -0.27792 -0.27789 2.38453 D26 -0.04759 0.00002 0.00000 -0.26300 -0.26299 -0.31058 D27 -1.56409 0.00034 0.00000 -0.28487 -0.28493 -1.84902 D28 0.00656 0.00016 0.00000 -0.01502 -0.01503 -0.00847 D29 -3.13293 0.00001 0.00000 -0.01583 -0.01586 3.13440 D30 -3.12302 0.00009 0.00000 0.01060 0.01063 -3.11239 D31 0.02068 -0.00006 0.00000 0.00980 0.00979 0.03047 D32 -2.92578 -0.00000 0.00000 0.03993 0.03985 -2.88593 D33 0.23350 0.00010 0.00000 -0.06162 -0.06148 0.17202 D34 -0.23430 0.00014 0.00000 0.02419 0.02410 -0.21020 D35 2.92498 0.00024 0.00000 -0.07736 -0.07724 2.84775 D36 1.42606 -0.00037 0.00000 0.02853 0.02838 1.45443 D37 -1.69785 -0.00027 0.00000 -0.07302 -0.07295 -1.77080 D38 -2.95613 -0.00040 0.00000 0.19894 0.19908 -2.75705 D39 -0.72353 0.00077 0.00000 0.19182 0.19181 -0.53173 D40 1.34453 -0.00016 0.00000 0.19678 0.19665 1.54118 D41 3.08546 0.00013 0.00000 -0.06532 -0.06544 3.02002 D42 -0.06451 0.00032 0.00000 -0.09853 -0.09864 -0.16316 D43 -0.07342 0.00004 0.00000 0.03384 0.03396 -0.03946 D44 3.05980 0.00023 0.00000 0.00063 0.00075 3.06055 D45 -3.13041 0.00005 0.00000 0.01423 0.01414 -3.11628 D46 0.00759 0.00009 0.00000 0.00260 0.00256 0.01015 D47 0.01892 -0.00012 0.00000 0.04491 0.04489 0.06381 D48 -3.12627 -0.00008 0.00000 0.03328 0.03331 -3.09296 D49 3.13373 -0.00005 0.00000 -0.02082 -0.02090 3.11282 D50 -0.01107 -0.00013 0.00000 -0.01039 -0.01044 -0.02151 D51 -0.01601 0.00014 0.00000 -0.05307 -0.05307 -0.06908 D52 3.12238 0.00006 0.00000 -0.04264 -0.04261 3.07977 D53 -0.00848 -0.00000 0.00000 -0.00938 -0.00936 -0.01784 D54 3.13476 0.00010 0.00000 -0.01745 -0.01738 3.11738 D55 3.13673 -0.00004 0.00000 0.00232 0.00229 3.13902 D56 -0.00321 0.00005 0.00000 -0.00575 -0.00573 -0.00894 D57 -0.00568 0.00012 0.00000 -0.02049 -0.02050 -0.02617 D58 -3.14018 0.00008 0.00000 -0.00810 -0.00792 3.13509 D59 3.13429 0.00002 0.00000 -0.01254 -0.01258 3.12170 D60 -0.00021 -0.00002 0.00000 -0.00015 -0.00001 -0.00022 D61 0.00846 -0.00009 0.00000 0.01238 0.01237 0.02083 D62 -3.13159 -0.00004 0.00000 0.02335 0.02330 -3.10830 D63 -3.14033 -0.00002 0.00000 0.00003 0.00022 -3.14012 D64 0.00280 0.00003 0.00000 0.01100 0.01114 0.01394 D65 -0.07719 -0.00043 0.00000 -0.00820 -0.00820 -0.08540 D66 3.04730 0.00164 0.00000 0.01402 0.01402 3.06132 D67 3.07158 -0.00049 0.00000 0.00422 0.00422 3.07580 D68 -0.08711 0.00158 0.00000 0.02645 0.02645 -0.06066 D69 0.00284 -0.00004 0.00000 0.02575 0.02577 0.02861 D70 -3.13559 0.00005 0.00000 0.01546 0.01543 -3.12016 D71 -3.14032 -0.00009 0.00000 0.01463 0.01470 -3.12562 D72 0.00444 -0.00000 0.00000 0.00434 0.00436 0.00880 D73 -0.00829 -0.00003 0.00000 -0.00094 -0.00098 -0.00927 D74 3.13969 -0.00013 0.00000 0.01017 0.01013 -3.13337 D75 3.13120 0.00012 0.00000 -0.00013 -0.00015 3.13106 D76 -0.00400 0.00002 0.00000 0.01097 0.01096 0.00696 Item Value Threshold Converged? Maximum Force 0.008085 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.991894 0.001800 NO RMS Displacement 0.211606 0.001200 NO Predicted change in Energy=-8.992910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086950 0.152754 -0.031229 2 8 0 -0.037000 -0.108093 1.373343 3 6 0 1.168352 -0.102756 2.018998 4 6 0 2.412048 0.084449 1.402926 5 6 0 3.571616 0.079887 2.169826 6 6 0 3.534703 -0.091591 3.556547 7 6 0 4.741848 -0.124472 4.391761 8 6 0 5.895894 -0.789106 4.000119 9 6 0 6.985862 -1.120676 4.843236 10 6 0 8.043963 -1.936250 4.342326 11 6 0 9.107700 -2.312108 5.121367 12 6 0 9.185968 -1.870666 6.456739 13 6 0 8.188488 -1.022521 6.969292 14 6 0 7.131460 -0.646088 6.181779 15 1 0 6.390332 0.023349 6.597510 16 1 0 8.272103 -0.662825 7.986143 17 7 0 10.267570 -2.249085 7.285608 18 8 0 11.127580 -3.057933 6.872921 19 8 0 10.333281 -1.759765 8.432551 20 1 0 9.884637 -2.948043 4.725548 21 1 0 7.993083 -2.278631 3.315083 22 1 0 5.952880 -1.157216 2.981232 23 1 0 4.550466 0.001784 5.446981 24 6 0 2.280319 -0.285158 4.151281 25 6 0 1.115433 -0.297135 3.401372 26 1 0 0.151871 -0.440263 3.875195 27 1 0 2.216609 -0.428162 5.224533 28 1 0 4.519942 0.258326 1.677496 29 1 0 2.489138 0.242543 0.338158 30 1 0 -1.139146 0.118987 -0.303326 31 1 0 0.314505 1.141884 -0.263342 32 1 0 0.459142 -0.606687 -0.595831 33 8 0 5.113238 1.965363 4.377172 34 1 0 6.051623 1.894910 4.592209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429461 0.000000 3 C 2.417540 1.367396 0.000000 4 C 2.882093 2.456784 1.400490 0.000000 5 C 4.270253 3.700248 2.414910 1.390235 0.000000 6 C 5.103745 4.186134 2.822021 2.435041 1.397770 7 C 6.554158 5.652301 4.289564 3.795359 2.519564 8 C 7.275527 6.524030 5.171613 4.432346 3.083405 9 C 8.683703 7.898485 6.546442 5.848745 4.499505 10 C 9.465922 8.801079 7.485559 6.666465 5.365301 11 C 10.824342 10.125754 8.805633 8.025088 6.714272 12 C 11.496737 10.677580 9.332804 8.674646 7.328248 13 C 10.902818 9.990469 8.639080 8.097967 6.750236 14 C 9.557461 8.648544 7.292642 6.756032 5.412513 15 H 9.268879 8.283707 6.946061 6.543255 5.249071 16 H 11.611081 10.633816 9.294288 8.845191 7.515035 17 N 12.904303 12.071574 10.730317 10.087644 8.742490 18 O 13.555128 12.790417 11.466467 10.758992 9.437034 19 O 13.560034 12.653188 11.308195 10.750009 9.398200 20 H 11.474947 10.850874 9.560057 8.722121 7.453476 21 H 9.077245 8.541886 7.279507 6.355190 5.140388 22 H 6.875354 6.290042 4.992944 4.070659 2.803430 23 H 7.179081 6.136077 4.816710 4.575374 3.421110 24 C 4.825880 3.621914 2.411716 2.776223 2.393088 25 C 3.664816 2.340244 1.396976 2.412593 2.773389 26 H 3.958391 2.530864 2.143038 3.390552 3.856617 27 H 5.767745 4.473574 3.388243 3.860783 3.380147 28 H 4.914707 4.581757 3.388239 2.132800 1.083306 29 H 2.603985 2.752440 2.165394 1.079197 2.133828 30 H 1.087333 2.019285 3.281296 3.939984 5.320648 31 H 1.092438 2.089194 2.736285 2.879984 4.202013 32 H 1.092585 2.091029 2.755768 2.878635 4.219921 33 O 7.054184 6.312461 5.039864 4.436260 3.286943 34 H 7.879934 7.172478 5.870130 5.166798 3.913142 6 7 8 9 10 6 C 0.000000 7 C 1.468286 0.000000 8 C 2.501701 1.388144 0.000000 9 C 3.824275 2.496367 1.417326 0.000000 10 C 4.934941 3.766822 2.459115 1.426762 0.000000 11 C 6.199810 4.937483 3.727255 2.449299 1.371025 12 C 6.596440 5.202262 4.246097 2.829549 2.404000 13 C 5.845611 4.396531 3.758518 2.444598 2.785092 14 C 4.487312 3.030923 2.511318 1.427631 2.425029 15 H 4.173163 2.757658 2.766043 2.177367 3.414730 16 H 6.510806 5.066765 4.642274 3.426648 3.866661 17 N 7.993258 6.589532 5.660171 4.243596 3.702054 18 O 8.800528 7.452444 6.385226 5.002641 4.143763 19 O 8.531054 7.089873 6.346577 4.949428 4.690636 20 H 7.060279 5.876414 4.593182 3.428705 2.135103 21 H 4.971780 4.046006 2.661984 2.165781 1.083994 22 H 2.704463 2.126676 1.084842 2.129658 2.613829 23 H 2.148077 1.079841 2.128168 2.748741 4.144969 24 C 1.401662 2.478463 3.653655 4.828977 5.998516 25 C 2.432940 3.763186 4.842865 6.100748 7.181687 26 H 3.415650 4.629736 5.755962 6.935668 8.046198 27 H 2.152401 2.676298 3.894434 4.834329 6.083640 28 H 2.150341 2.750093 2.895675 4.243149 4.933174 29 H 3.400423 4.651999 5.106882 6.509578 7.185860 30 H 6.065297 7.529224 8.296750 9.697403 10.494550 31 H 5.146133 6.547901 7.284073 8.700765 9.509554 32 H 5.192941 6.591675 7.121398 8.511504 9.147822 33 O 2.719607 2.122629 2.888221 3.639721 4.879851 34 H 3.369521 2.415283 2.752956 3.166950 4.325465 11 12 13 14 15 11 C 0.000000 12 C 1.408622 0.000000 13 C 2.433683 1.406069 0.000000 14 C 2.793854 2.407529 1.370834 0.000000 15 H 3.875235 3.379747 2.113156 1.081781 0.000000 16 H 3.409590 2.152466 1.081832 2.134731 2.437252 17 N 2.456260 1.414245 2.434563 3.690965 4.546472 18 O 2.775628 2.313583 3.576374 4.718437 5.657885 19 O 3.573664 2.287457 2.699036 4.069141 4.700396 20 H 1.079221 2.155435 3.408658 3.872930 4.954148 21 H 2.122770 3.385175 3.869011 3.409624 4.317668 22 H 3.983321 4.800106 4.573916 3.448740 3.829173 23 H 5.121377 5.100349 4.074535 2.760652 2.170090 24 C 7.187678 7.450971 6.587211 5.271315 4.792851 25 C 8.419906 8.771819 7.955146 6.636642 6.175967 26 H 9.233830 9.503964 8.631319 7.353731 6.822341 27 H 7.144720 7.222958 6.249863 5.011943 4.416888 28 H 6.286087 7.010390 6.565204 5.284558 5.268787 29 H 8.556324 9.313979 8.834869 7.515898 7.378811 30 H 11.846323 12.500607 11.882709 10.537783 10.213899 31 H 10.874071 11.529866 10.908494 9.550252 9.232448 32 H 10.506777 11.291319 10.823437 9.510909 9.344524 33 O 5.899687 5.968823 5.010359 3.761583 3.214388 34 H 5.226721 5.242152 4.327600 3.185821 2.763820 16 17 18 19 20 16 H 0.000000 17 N 2.643645 0.000000 18 O 3.889673 1.250665 0.000000 19 O 2.377186 1.248691 2.179127 0.000000 20 H 4.295809 2.681248 2.483585 3.918566 0.000000 21 H 4.950504 4.575941 4.805268 5.651038 2.452651 22 H 5.538263 6.191639 6.747999 7.019107 4.659229 23 H 4.554079 6.413443 7.392808 6.742228 6.138023 24 C 7.123923 8.802113 9.662796 9.238720 8.077523 25 C 8.507161 10.132078 10.950650 10.602866 9.256332 26 H 9.104263 10.827286 11.674962 11.232617 10.086565 27 H 6.659622 8.507748 9.436010 8.828642 8.086868 28 H 7.397720 8.412684 9.036088 9.137744 6.953515 29 H 9.630891 10.722839 11.323380 11.448101 9.171828 30 H 12.565753 13.903700 14.562415 14.541728 12.498801 31 H 11.603204 12.944065 13.619372 13.579912 11.541401 32 H 11.605852 12.689359 13.251658 13.429069 11.074248 33 O 5.469047 7.265516 8.224024 7.587591 6.857782 34 H 4.794928 6.496253 7.449674 6.814505 6.177699 21 22 23 24 25 21 H 0.000000 22 H 2.351905 0.000000 23 H 4.647246 3.064305 0.000000 24 C 6.108096 3.951861 2.629590 0.000000 25 C 7.157921 4.931242 4.009154 1.385448 0.000000 26 H 8.073285 5.913112 4.691860 2.151876 1.083257 27 H 6.359079 4.418557 2.383532 1.084610 2.133934 28 H 4.602233 2.399332 3.778328 3.380961 3.856289 29 H 6.746244 4.576316 5.514264 3.855123 3.400235 30 H 10.111334 7.919208 8.090207 5.630240 4.356727 31 H 9.135951 6.899593 7.200762 5.038826 4.017759 32 H 8.651642 6.578725 7.322892 5.094619 4.062533 33 O 5.237655 3.521952 2.305829 3.625094 4.696119 34 H 4.776899 3.452603 2.562818 4.378339 5.530744 26 27 28 29 30 26 H 0.000000 27 H 2.466577 0.000000 28 H 4.939429 4.284633 0.000000 29 H 4.294144 4.939714 2.432743 0.000000 30 H 4.409028 6.489814 5.997362 3.686627 0.000000 31 H 4.433636 6.016628 4.715213 2.428919 1.777925 32 H 4.484662 6.082532 4.733536 2.390483 1.779519 33 O 5.536622 3.851941 3.248727 5.115431 8.025489 34 H 6.385469 4.528116 3.676956 5.789522 8.878475 31 32 33 34 31 H 0.000000 32 H 1.785768 0.000000 33 O 6.726093 7.280577 0.000000 34 H 7.553671 8.028050 0.965283 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -7.039146 1.052361 0.054492 2 8 0 -6.238576 0.143213 -0.704387 3 6 0 -4.902738 0.031921 -0.434345 4 6 0 -4.205389 0.793341 0.511867 5 6 0 -2.845121 0.580501 0.704541 6 6 0 -2.144802 -0.392970 -0.013560 7 6 0 -0.704460 -0.626843 0.149479 8 6 0 0.204705 0.413670 0.282502 9 6 0 1.611734 0.304332 0.151621 10 6 0 2.416340 1.482487 0.166113 11 6 0 3.778229 1.438578 0.014328 12 6 0 4.424013 0.196416 -0.141273 13 6 0 3.669518 -0.989605 -0.107823 14 6 0 2.308894 -0.937415 0.050812 15 1 0 1.757786 -1.867338 0.092916 16 1 0 4.176621 -1.941062 -0.196910 17 7 0 5.826455 0.121622 -0.307560 18 8 0 6.507533 1.165512 -0.410465 19 8 0 6.357279 -1.007686 -0.353600 20 1 0 4.362561 2.345890 0.006665 21 1 0 1.927978 2.442577 0.287659 22 1 0 -0.183559 1.416244 0.427336 23 1 0 -0.361344 -1.564021 -0.262863 24 6 0 -2.860540 -1.137940 -0.960870 25 6 0 -4.213359 -0.930462 -1.176045 26 1 0 -4.755774 -1.518794 -1.906180 27 1 0 -2.345949 -1.896779 -1.540299 28 1 0 -2.332031 1.158242 1.463820 29 1 0 -4.707570 1.541488 1.105800 30 1 0 -8.052927 0.943440 -0.323234 31 1 0 -7.020951 0.801370 1.117550 32 1 0 -6.708220 2.084286 -0.084653 33 8 0 -0.827757 -1.672246 1.992706 34 1 0 0.083095 -1.497483 2.260246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827016 0.0986338 0.0962882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1368.2311572784 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 7.42D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999796 -0.020163 0.000719 -0.001284 Ang= -2.32 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= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1239 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 2633 2596. Error on total polarization charges = 0.02547 SCF Done: E(RB3LYP) = -935.950988877 A.U. after 17 cycles NFock= 17 Conv=0.52D-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 0.002464514 -0.000109292 0.000955290 2 8 0.000556705 -0.000072968 0.000595132 3 6 0.000074408 0.000125457 -0.001967852 4 6 -0.002844054 -0.000453417 0.000483108 5 6 0.000057104 0.001359209 0.000706995 6 6 -0.000399025 -0.003616147 -0.000711099 7 6 0.002153303 0.007903286 -0.000397506 8 6 -0.001196455 -0.005663045 0.000965663 9 6 0.001842102 0.005273076 -0.002416859 10 6 0.000093755 -0.001513023 0.000572785 11 6 -0.000504228 -0.000563614 0.002067841 12 6 0.001809254 -0.001070620 -0.001370542 13 6 -0.000755456 0.001942782 0.000177166 14 6 -0.001783554 -0.002212470 0.000861907 15 1 -0.000582714 -0.000071556 -0.000125667 16 1 -0.000050104 -0.000328219 -0.001089857 17 7 -0.001031500 0.000428904 0.000384399 18 8 -0.002278093 0.001273583 -0.002763247 19 8 0.002174407 -0.000577180 0.003026856 20 1 0.001210609 -0.000475824 -0.000409085 21 1 -0.000119222 -0.000176090 0.000073350 22 1 0.000380963 0.001426879 -0.000689206 23 1 0.000017223 -0.001765739 0.000859398 24 6 -0.000656094 0.001763538 0.000495387 25 6 0.000024484 0.000539763 0.000427168 26 1 -0.000023999 -0.000269550 -0.000084967 27 1 0.000044558 0.000130888 -0.000056877 28 1 -0.000075020 -0.000800595 -0.000060020 29 1 -0.000699382 0.000220789 -0.001676513 30 1 -0.000040645 -0.000299725 0.000428287 31 1 0.000511793 0.000207424 0.000196980 32 1 0.000204466 -0.000167078 0.000108723 33 8 -0.000679238 -0.002972461 0.000440095 34 1 0.000099136 0.000583033 -0.000007234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007903286 RMS 0.001599415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008129035 RMS 0.001447438 Search for a saddle point. Step number 26 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.01499 0.00013 0.00306 0.00879 0.00967 Eigenvalues --- 0.01344 0.01717 0.01749 0.01846 0.01918 Eigenvalues --- 0.01993 0.02005 0.02042 0.02054 0.02086 Eigenvalues --- 0.02142 0.02147 0.02158 0.02159 0.02171 Eigenvalues --- 0.02185 0.02188 0.02214 0.02227 0.02294 Eigenvalues --- 0.02330 0.02663 0.05429 0.07095 0.10063 Eigenvalues --- 0.10603 0.10636 0.11211 0.15612 0.15975 Eigenvalues --- 0.15985 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16001 0.16005 0.16036 0.16050 Eigenvalues --- 0.16151 0.18385 0.19721 0.22001 0.22006 Eigenvalues --- 0.22093 0.22941 0.23006 0.24036 0.24065 Eigenvalues --- 0.24988 0.25000 0.25024 0.25189 0.30426 Eigenvalues --- 0.30899 0.33392 0.34440 0.34466 0.35104 Eigenvalues --- 0.35188 0.35449 0.35479 0.35491 0.35587 Eigenvalues --- 0.35643 0.35752 0.35800 0.35896 0.36019 Eigenvalues --- 0.36190 0.38510 0.39539 0.41531 0.42346 Eigenvalues --- 0.42535 0.42620 0.43173 0.43849 0.44873 Eigenvalues --- 0.45451 0.45754 0.46049 0.46622 0.47926 Eigenvalues --- 0.48594 0.51459 0.53941 0.54017 0.79773 Eigenvalues --- 0.80563 Eigenvectors required to have negative eigenvalues: R16 D22 A25 D34 D33 1 -0.81966 -0.18956 0.17817 -0.17515 0.15764 D25 D40 D35 D24 D26 1 -0.15427 0.13662 -0.13291 -0.12921 0.12720 RFO step: Lambda0=7.267800133D-04 Lambda=-2.90691897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14882031 RMS(Int)= 0.00710972 Iteration 2 RMS(Cart)= 0.01240806 RMS(Int)= 0.00014557 Iteration 3 RMS(Cart)= 0.00008420 RMS(Int)= 0.00014221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70129 -0.00183 0.00000 -0.00275 -0.00275 2.69854 R2 2.05476 -0.00006 0.00000 -0.00018 -0.00018 2.05458 R3 2.06441 0.00034 0.00000 0.00061 0.00061 2.06502 R4 2.06469 0.00016 0.00000 0.00023 0.00023 2.06492 R5 2.58400 -0.00434 0.00000 -0.00764 -0.00764 2.57636 R6 2.64654 -0.00316 0.00000 -0.00595 -0.00594 2.64060 R7 2.63990 0.00021 0.00000 0.00192 0.00191 2.64182 R8 2.62716 0.00009 0.00000 0.00026 0.00027 2.62743 R9 2.03939 0.00164 0.00000 0.00330 0.00330 2.04269 R10 2.64140 0.00003 0.00000 0.00153 0.00153 2.64294 R11 2.04715 -0.00017 0.00000 -0.00086 -0.00086 2.04629 R12 2.77466 0.00072 0.00000 -0.00382 -0.00382 2.77084 R13 2.64876 0.00057 0.00000 0.00363 0.00363 2.65239 R14 2.62321 0.00065 0.00000 -0.01126 -0.01126 2.61195 R15 2.04060 0.00063 0.00000 0.00036 0.00036 2.04097 R16 4.01119 -0.00246 0.00000 0.14379 0.14379 4.15498 R17 2.67836 -0.00103 0.00000 0.00599 0.00599 2.68435 R18 2.05005 0.00018 0.00000 -0.00019 -0.00019 2.04987 R19 2.69619 0.00041 0.00000 -0.00281 -0.00283 2.69336 R20 2.69783 0.00001 0.00000 -0.00398 -0.00401 2.69382 R21 2.59086 -0.00032 0.00000 0.00147 0.00148 2.59234 R22 2.04845 -0.00001 0.00000 -0.00016 -0.00016 2.04829 R23 2.66191 -0.00130 0.00000 -0.00534 -0.00531 2.65660 R24 2.03943 0.00130 0.00000 0.00266 0.00266 2.04210 R25 2.65708 0.00154 0.00000 0.00028 0.00030 2.65739 R26 2.67254 -0.00079 0.00000 0.00418 0.00418 2.67671 R27 2.59050 0.00061 0.00000 0.00248 0.00248 2.59298 R28 2.04437 -0.00114 0.00000 -0.00241 -0.00241 2.04195 R29 2.04427 0.00031 0.00000 0.00044 0.00044 2.04470 R30 2.36341 -0.00148 0.00000 -0.00431 -0.00431 2.35910 R31 2.35968 0.00267 0.00000 -0.00040 -0.00040 2.35928 R32 2.61812 0.00001 0.00000 -0.00216 -0.00217 2.61594 R33 2.04962 -0.00008 0.00000 -0.00055 -0.00055 2.04907 R34 2.04706 0.00002 0.00000 0.00006 0.00006 2.04712 R35 1.82412 0.00005 0.00000 0.00008 0.00008 1.82420 A1 1.84838 -0.00050 0.00000 -0.00245 -0.00245 1.84593 A2 1.94030 -0.00030 0.00000 -0.00079 -0.00079 1.93951 A3 1.94277 -0.00025 0.00000 -0.00201 -0.00201 1.94076 A4 1.90769 0.00066 0.00000 0.00357 0.00357 1.91126 A5 1.91003 0.00029 0.00000 0.00095 0.00095 1.91098 A6 1.91334 0.00011 0.00000 0.00078 0.00078 1.91412 A7 2.08754 -0.00813 0.00000 -0.02123 -0.02123 2.06631 A8 2.18416 -0.00445 0.00000 -0.01116 -0.01116 2.17300 A9 2.01896 0.00286 0.00000 0.00774 0.00774 2.02670 A10 2.08006 0.00159 0.00000 0.00344 0.00343 2.08349 A11 2.09163 -0.00049 0.00000 -0.00160 -0.00159 2.09003 A12 2.11418 -0.00059 0.00000 -0.00252 -0.00253 2.11165 A13 2.07734 0.00108 0.00000 0.00417 0.00416 2.08150 A14 2.12427 0.00009 0.00000 0.00187 0.00175 2.12602 A15 2.07021 -0.00006 0.00000 -0.00478 -0.00493 2.06529 A16 2.08771 0.00000 0.00000 0.00418 0.00404 2.09175 A17 2.14763 -0.00093 0.00000 0.00358 0.00354 2.15117 A18 2.05051 0.00007 0.00000 -0.00232 -0.00235 2.04816 A19 2.08439 0.00087 0.00000 -0.00071 -0.00075 2.08364 A20 2.13380 -0.00100 0.00000 0.01511 0.01488 2.14868 A21 1.99055 0.00062 0.00000 0.00288 0.00241 1.99296 A22 1.68896 0.00040 0.00000 -0.01371 -0.01366 1.67530 A23 2.07034 -0.00005 0.00000 0.00010 -0.00020 2.07014 A24 1.90075 0.00064 0.00000 0.00526 0.00532 1.90607 A25 1.49333 0.00011 0.00000 -0.03634 -0.03634 1.45699 A26 2.19385 -0.00116 0.00000 -0.00168 -0.00256 2.19129 A27 2.06135 0.00031 0.00000 0.00839 0.00751 2.06886 A28 2.02519 0.00093 0.00000 -0.00128 -0.00216 2.02303 A29 2.08886 0.00080 0.00000 0.00014 0.00004 2.08890 A30 2.16326 -0.00089 0.00000 -0.00211 -0.00221 2.16105 A31 2.03037 0.00012 0.00000 0.00326 0.00286 2.03322 A32 2.13248 -0.00001 0.00000 -0.00010 -0.00028 2.13220 A33 2.06967 -0.00001 0.00000 0.00037 0.00043 2.07010 A34 2.08094 0.00001 0.00000 -0.00012 -0.00006 2.08087 A35 2.08963 0.00039 0.00000 -0.00063 -0.00074 2.08889 A36 2.10795 0.00001 0.00000 0.00122 0.00126 2.10921 A37 2.08559 -0.00040 0.00000 -0.00055 -0.00051 2.08508 A38 2.08885 0.00010 0.00000 0.00260 0.00250 2.09135 A39 2.11093 -0.00516 0.00000 -0.01558 -0.01556 2.09537 A40 2.08324 0.00506 0.00000 0.01319 0.01321 2.09645 A41 2.09814 -0.00041 0.00000 -0.00170 -0.00183 2.09631 A42 2.08101 0.00020 0.00000 0.00083 0.00089 2.08189 A43 2.10397 0.00021 0.00000 0.00093 0.00099 2.10496 A44 2.12467 -0.00013 0.00000 -0.00027 -0.00047 2.12419 A45 2.08998 -0.00035 0.00000 -0.00096 -0.00089 2.08909 A46 2.06852 0.00048 0.00000 0.00130 0.00137 2.06989 A47 2.10083 -0.00747 0.00000 -0.02254 -0.02254 2.07829 A48 2.06431 0.00686 0.00000 0.01741 0.01741 2.08172 A49 2.11804 0.00062 0.00000 0.00513 0.00513 2.12317 A50 2.12232 -0.00054 0.00000 0.00070 0.00068 2.12300 A51 2.08362 0.00022 0.00000 -0.00225 -0.00225 2.08137 A52 2.07725 0.00032 0.00000 0.00156 0.00156 2.07881 A53 2.09736 -0.00070 0.00000 -0.00168 -0.00173 2.09563 A54 2.07706 0.00028 0.00000 -0.00016 -0.00017 2.07689 A55 2.10864 0.00043 0.00000 0.00204 0.00202 2.11066 A56 1.66765 0.00107 0.00000 0.00431 0.00431 1.67196 D1 -3.11717 -0.00011 0.00000 -0.01007 -0.01007 -3.12724 D2 -1.04692 0.00023 0.00000 -0.00767 -0.00767 -1.05459 D3 1.09162 -0.00002 0.00000 -0.00865 -0.00865 1.08297 D4 -0.05230 0.00043 0.00000 0.02849 0.02851 -0.02379 D5 3.08478 0.00051 0.00000 0.03478 0.03475 3.11953 D6 3.13262 0.00028 0.00000 0.01303 0.01299 -3.13757 D7 0.00109 0.00015 0.00000 0.00699 0.00700 0.00809 D8 -0.00431 0.00020 0.00000 0.00653 0.00655 0.00224 D9 -3.13584 0.00006 0.00000 0.00049 0.00056 -3.13529 D10 -3.12168 -0.00043 0.00000 -0.01808 -0.01810 -3.13978 D11 0.00273 -0.00005 0.00000 -0.00496 -0.00499 -0.00226 D12 0.01569 -0.00037 0.00000 -0.01223 -0.01224 0.00345 D13 3.14010 0.00001 0.00000 0.00089 0.00087 3.14097 D14 -0.01396 0.00033 0.00000 0.01131 0.01133 -0.00264 D15 -3.10764 -0.00045 0.00000 -0.01989 -0.01980 -3.12744 D16 3.11778 0.00046 0.00000 0.01718 0.01718 3.13496 D17 0.02410 -0.00033 0.00000 -0.01402 -0.01395 0.01015 D18 3.12257 -0.00028 0.00000 -0.00601 -0.00601 3.11656 D19 0.02012 -0.00067 0.00000 -0.02271 -0.02270 -0.00259 D20 -0.06740 0.00051 0.00000 0.02526 0.02533 -0.04207 D21 3.11333 0.00012 0.00000 0.00856 0.00864 3.12197 D22 -0.71719 0.00023 0.00000 0.17880 0.17887 -0.53832 D23 2.87088 0.00124 0.00000 0.13610 0.13604 3.00692 D24 1.33244 0.00089 0.00000 0.18184 0.18182 1.51427 D25 2.38453 0.00061 0.00000 0.19578 0.19585 2.58039 D26 -0.31058 0.00162 0.00000 0.15308 0.15302 -0.15756 D27 -1.84902 0.00126 0.00000 0.19883 0.19880 -1.65021 D28 -0.00847 0.00050 0.00000 0.01690 0.01689 0.00842 D29 3.13440 0.00030 0.00000 0.01281 0.01278 -3.13601 D30 -3.11239 0.00016 0.00000 0.00072 0.00077 -3.11162 D31 0.03047 -0.00003 0.00000 -0.00336 -0.00334 0.02713 D32 -2.88593 0.00007 0.00000 -0.04732 -0.04740 -2.93332 D33 0.17202 0.00131 0.00000 0.03393 0.03402 0.20604 D34 -0.21020 -0.00084 0.00000 -0.00185 -0.00193 -0.21213 D35 2.84775 0.00040 0.00000 0.07940 0.07949 2.92723 D36 1.45443 -0.00037 0.00000 -0.04259 -0.04268 1.41176 D37 -1.77080 0.00087 0.00000 0.03867 0.03874 -1.73207 D38 -2.75705 0.00043 0.00000 -0.03495 -0.03473 -2.79178 D39 -0.53173 -0.00024 0.00000 -0.02281 -0.02283 -0.55456 D40 1.54118 -0.00019 0.00000 -0.03483 -0.03502 1.50617 D41 3.02002 0.00054 0.00000 0.06255 0.06245 3.08247 D42 -0.16316 0.00159 0.00000 0.10112 0.10097 -0.06219 D43 -0.03946 -0.00065 0.00000 -0.01763 -0.01748 -0.05694 D44 3.06055 0.00040 0.00000 0.02094 0.02104 3.08158 D45 -3.11628 0.00010 0.00000 -0.00902 -0.00900 -3.12527 D46 0.01015 0.00032 0.00000 0.00187 0.00191 0.01205 D47 0.06381 -0.00085 0.00000 -0.04460 -0.04464 0.01916 D48 -3.09296 -0.00063 0.00000 -0.03371 -0.03374 -3.12669 D49 3.11282 0.00007 0.00000 0.01175 0.01175 3.12457 D50 -0.02151 -0.00036 0.00000 -0.00157 -0.00155 -0.02306 D51 -0.06908 0.00110 0.00000 0.04908 0.04908 -0.02000 D52 3.07977 0.00068 0.00000 0.03575 0.03578 3.11555 D53 -0.01784 0.00013 0.00000 0.01196 0.01196 -0.00588 D54 3.11738 0.00041 0.00000 0.01895 0.01897 3.13636 D55 3.13902 -0.00010 0.00000 0.00100 0.00099 3.14001 D56 -0.00894 0.00019 0.00000 0.00798 0.00800 -0.00095 D57 -0.02617 0.00042 0.00000 0.01869 0.01867 -0.00750 D58 3.13509 0.00011 0.00000 0.00574 0.00583 3.14092 D59 3.12170 0.00014 0.00000 0.01179 0.01175 3.13346 D60 -0.00022 -0.00017 0.00000 -0.00115 -0.00108 -0.00130 D61 0.02083 -0.00019 0.00000 -0.01420 -0.01421 0.00662 D62 -3.10830 -0.00031 0.00000 -0.01945 -0.01947 -3.12777 D63 -3.14012 0.00000 0.00000 -0.00179 -0.00169 3.14138 D64 0.01394 -0.00012 0.00000 -0.00704 -0.00695 0.00699 D65 -0.08540 0.00087 0.00000 0.06815 0.06813 -0.01726 D66 3.06132 0.00049 0.00000 0.06625 0.06623 3.12756 D67 3.07580 0.00062 0.00000 0.05537 0.05538 3.13118 D68 -0.06066 0.00024 0.00000 0.05346 0.05348 -0.00718 D69 0.02861 -0.00060 0.00000 -0.02099 -0.02095 0.00765 D70 -3.12016 -0.00019 0.00000 -0.00783 -0.00781 -3.12796 D71 -3.12562 -0.00048 0.00000 -0.01566 -0.01562 -3.14124 D72 0.00880 -0.00006 0.00000 -0.00251 -0.00247 0.00633 D73 -0.00927 0.00003 0.00000 0.00033 0.00029 -0.00898 D74 -3.13337 -0.00036 0.00000 -0.01300 -0.01305 3.13677 D75 3.13106 0.00023 0.00000 0.00440 0.00439 3.13545 D76 0.00696 -0.00016 0.00000 -0.00894 -0.00895 -0.00199 Item Value Threshold Converged? Maximum Force 0.008129 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.710147 0.001800 NO RMS Displacement 0.151697 0.001200 NO Predicted change in Energy=-1.400261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034167 0.098322 -0.051800 2 8 0 -0.044001 0.022059 1.374136 3 6 0 1.150877 -0.017146 2.029470 4 6 0 2.398843 -0.015270 1.400861 5 6 0 3.557680 -0.062432 2.167687 6 6 0 3.515789 -0.109189 3.564859 7 6 0 4.716183 -0.190250 4.402959 8 6 0 5.877862 -0.820945 3.999026 9 6 0 6.978406 -1.141278 4.838073 10 6 0 8.087594 -1.859487 4.303983 11 6 0 9.167981 -2.211721 5.072458 12 6 0 9.201613 -1.854481 6.431705 13 6 0 8.133186 -1.131601 6.991516 14 6 0 7.056851 -0.782363 6.215425 15 1 0 6.254277 -0.215166 6.668097 16 1 0 8.174030 -0.850418 8.034045 17 7 0 10.312904 -2.214855 7.232647 18 8 0 11.245507 -2.866295 6.718510 19 8 0 10.334487 -1.877001 8.434350 20 1 0 9.995611 -2.760649 4.646465 21 1 0 8.070100 -2.137454 3.256468 22 1 0 5.977438 -1.105915 2.957131 23 1 0 4.525134 -0.086277 5.460864 24 6 0 2.250625 -0.103618 4.172622 25 6 0 1.086141 -0.063874 3.425176 26 1 0 0.115470 -0.064470 3.906131 27 1 0 2.182286 -0.133787 5.254368 28 1 0 4.512605 -0.046438 1.657364 29 1 0 2.479373 0.026159 0.323718 30 1 0 -1.078286 0.133089 -0.352948 31 1 0 0.474715 1.002663 -0.394341 32 1 0 0.442935 -0.781049 -0.491217 33 8 0 5.068998 1.977410 4.508550 34 1 0 5.999514 1.912734 4.757166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428008 0.000000 3 C 2.397779 1.363353 0.000000 4 C 2.835959 2.443276 1.397345 0.000000 5 C 4.225319 3.689033 2.411194 1.390377 0.000000 6 C 5.072028 4.181937 2.821117 2.437063 1.398582 7 C 6.518740 5.646077 4.286586 3.796482 2.520894 8 C 7.225394 6.532164 5.183593 4.416236 3.051621 9 C 8.638498 7.916212 6.565975 5.835642 4.471716 10 C 9.421722 8.845736 7.528989 6.647641 5.321024 11 C 10.783035 10.174870 8.851548 8.007887 6.673277 12 C 11.452026 10.704288 9.357875 8.658508 7.297073 13 C 10.854799 9.987606 8.638088 8.086056 6.734071 14 C 9.504539 8.631760 7.279308 6.742811 5.398768 15 H 9.208682 8.231076 6.899331 6.530552 5.248682 16 H 11.560947 10.613747 9.277605 8.834556 7.506382 17 N 12.863741 12.107494 10.763165 10.073741 8.713197 18 O 13.485440 12.820215 11.489400 10.708370 9.363457 19 O 13.543472 12.695120 11.349901 10.766172 9.406851 20 H 11.438699 10.919955 9.623138 8.705282 7.407542 21 H 9.034515 8.604958 7.340087 6.333253 5.084594 22 H 6.829586 6.327395 5.034050 4.051891 2.750874 23 H 7.156170 6.131075 4.812988 4.583643 3.432427 24 C 4.806953 3.621136 2.410400 2.777127 2.393712 25 C 3.656605 2.343367 1.397988 2.413173 2.773046 26 H 3.964103 2.538487 2.143867 3.390073 3.856294 27 H 5.755168 4.476253 3.387828 3.861407 3.380000 28 H 4.859561 4.565914 3.382386 2.129496 1.082851 29 H 2.542460 2.733279 2.162491 1.080943 2.137946 30 H 1.087237 2.016158 3.266137 3.897215 5.280531 31 H 1.092761 2.087621 2.715154 2.821561 4.147660 32 H 1.092706 2.088452 2.727377 2.827004 4.157861 33 O 7.097186 6.307987 5.047352 4.556120 3.453213 34 H 7.926130 7.179388 5.888467 5.286474 4.070532 6 7 8 9 10 6 C 0.000000 7 C 1.466263 0.000000 8 C 2.504893 1.382186 0.000000 9 C 3.830927 2.492275 1.420497 0.000000 10 C 4.950884 3.763318 2.460586 1.425263 0.000000 11 C 6.216171 4.934885 3.729799 2.448474 1.371809 12 C 6.602533 5.196591 4.246581 2.826830 2.401722 13 C 5.840177 4.388927 3.760052 2.443548 2.784732 14 C 4.474125 3.019000 2.510763 1.425508 2.424096 15 H 4.140125 2.738103 2.762716 2.175094 3.413777 16 H 6.497866 5.057402 4.642697 3.424668 3.865108 17 N 8.005453 6.590103 5.662940 4.243280 3.695317 18 O 8.791797 7.426646 6.355365 4.971908 4.100734 19 O 8.563396 7.117766 6.375646 4.973708 4.701997 20 H 7.084364 5.876956 4.597552 3.429665 2.137736 21 H 4.995069 4.044108 2.662799 2.164634 1.083909 22 H 2.724428 2.125941 1.084743 2.130993 2.614314 23 H 2.148055 1.080034 2.122871 2.742160 4.144125 24 C 1.403583 2.477808 3.701559 4.885844 6.096764 25 C 2.434082 3.761546 4.884982 6.154337 7.281268 26 H 3.417695 4.629170 5.812577 7.009132 8.181390 27 H 2.152504 2.673708 3.962997 4.918445 6.225265 28 H 2.153164 2.756885 2.819072 4.170823 4.803362 29 H 3.405506 4.657291 5.076928 6.479476 7.130940 30 H 6.042635 7.503270 8.260621 9.668558 10.472379 31 H 5.114646 6.513614 7.198695 8.618157 9.392660 32 H 5.132794 6.524005 7.049986 8.440585 9.088332 33 O 2.767111 2.198722 2.957138 3.671599 4.886261 34 H 3.417405 2.488964 2.839467 3.208078 4.335332 11 12 13 14 15 11 C 0.000000 12 C 1.405812 0.000000 13 C 2.433155 1.406228 0.000000 14 C 2.793978 2.407533 1.372144 0.000000 15 H 3.875818 3.380831 2.115361 1.082011 0.000000 16 H 3.407651 2.152106 1.080555 2.135438 2.440248 17 N 2.444847 1.416455 2.445967 3.699818 4.559597 18 O 2.730214 2.298593 3.573547 4.705391 5.651849 19 O 3.574226 2.300977 2.735529 4.106672 4.746521 20 H 1.080631 2.153754 3.409059 3.874476 4.956214 21 H 2.123365 3.382681 3.868631 3.408574 4.316436 22 H 3.984593 4.798783 4.574295 3.447652 3.826400 23 H 5.120977 5.092989 4.056309 2.731939 2.112809 24 C 7.287223 7.515664 6.603592 5.266265 4.719011 25 C 8.523082 8.837781 7.969923 6.629562 6.103201 26 H 9.376512 9.598993 8.656913 7.350578 6.733211 27 H 7.290462 7.322421 6.279055 5.010555 4.311191 28 H 6.166348 6.931821 6.537535 5.271688 5.307479 29 H 8.502712 9.275388 8.818477 7.504614 7.386426 30 H 11.828743 12.476309 11.848705 10.495811 10.157896 31 H 10.760624 11.441893 10.851642 9.497360 9.206762 32 H 10.446422 11.215772 10.735648 9.419285 9.238382 33 O 5.887994 5.954865 5.021984 3.805434 3.297866 34 H 5.210539 5.220098 4.337378 3.241609 2.871327 16 17 18 19 20 16 H 0.000000 17 N 2.660585 0.000000 18 O 3.902354 1.248382 0.000000 19 O 2.425220 1.248480 2.180084 0.000000 20 H 4.294513 2.662124 2.422142 3.904324 0.000000 21 H 4.948991 4.565760 4.753962 5.657363 2.455210 22 H 5.537630 6.189188 6.708164 7.041192 4.662372 23 H 4.529858 6.416256 7.380622 6.767341 6.143422 24 C 7.110205 8.878142 9.747914 9.308922 8.201777 25 C 8.491083 10.210617 11.041391 10.672917 9.388439 26 H 9.088332 10.939723 11.816828 11.323355 10.268138 27 H 6.643881 8.622724 9.578741 8.922413 8.265470 28 H 7.396923 8.332423 8.882497 9.119913 6.809186 29 H 9.625313 10.682680 11.229637 11.450205 9.107484 30 H 12.526544 13.885723 14.521628 14.543331 12.489958 31 H 11.565079 12.857423 13.474844 13.544495 11.411384 32 H 11.508898 12.614680 13.153857 13.368233 11.025797 33 O 5.483334 7.245298 8.154426 7.615364 6.836647 34 H 4.806398 6.462997 7.362502 6.831967 6.149923 21 22 23 24 25 21 H 0.000000 22 H 2.352214 0.000000 23 H 4.651180 3.068799 0.000000 24 C 6.232344 4.046127 2.614050 0.000000 25 C 7.287241 5.022917 3.996398 1.384297 0.000000 26 H 8.245937 6.028920 4.675768 2.152078 1.083291 27 H 6.532429 4.541531 2.352410 1.084322 2.133627 28 H 4.425523 2.226571 3.803729 3.383245 3.855661 29 H 6.673715 4.522489 5.530646 3.857879 3.401212 30 H 10.093375 7.891450 8.077552 5.623030 4.358643 31 H 8.993253 6.779264 7.202437 5.023432 4.012487 32 H 8.605732 6.528963 7.250815 5.047579 4.033136 33 O 5.244658 3.569181 2.336983 3.519481 4.604746 34 H 4.789931 3.514662 2.581672 4.296688 5.460990 26 27 28 29 30 26 H 0.000000 27 H 2.468659 0.000000 28 H 4.938833 4.286776 0.000000 29 H 4.293010 4.942181 2.432676 0.000000 30 H 4.427622 6.491883 5.944043 3.623017 0.000000 31 H 4.445434 6.009594 4.649157 2.342610 1.780361 32 H 4.467369 6.037883 4.660286 2.337260 1.780135 33 O 5.391625 3.653286 3.540451 5.293992 8.051384 34 H 6.265427 4.359666 3.957022 5.967077 8.909301 31 32 33 34 31 H 0.000000 32 H 1.786624 0.000000 33 O 6.789396 7.348961 0.000000 34 H 7.608525 8.104169 0.965325 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982534 1.165657 -0.035943 2 8 0 -6.267867 0.068167 -0.605131 3 6 0 -4.926908 -0.021042 -0.375782 4 6 0 -4.186447 0.907003 0.361119 5 6 0 -2.818948 0.720832 0.529747 6 6 0 -2.151674 -0.379636 -0.017745 7 6 0 -0.706779 -0.591113 0.114475 8 6 0 0.202850 0.445610 0.205123 9 6 0 1.613363 0.318823 0.094718 10 6 0 2.432219 1.484651 0.135896 11 6 0 3.797310 1.422939 0.015162 12 6 0 4.426121 0.176266 -0.148272 13 6 0 3.653438 -0.998285 -0.177758 14 6 0 2.288606 -0.927630 -0.055196 15 1 0 1.719146 -1.847571 -0.068312 16 1 0 4.146941 -1.952885 -0.290869 17 7 0 5.835060 0.103493 -0.274517 18 8 0 6.501092 1.159218 -0.257018 19 8 0 6.379570 -1.012518 -0.403859 20 1 0 4.397367 2.321175 0.044589 21 1 0 1.955275 2.449642 0.263088 22 1 0 -0.171116 1.449966 0.372714 23 1 0 -0.364682 -1.549040 -0.248594 24 6 0 -2.918516 -1.300781 -0.748150 25 6 0 -4.279636 -1.128229 -0.932152 26 1 0 -4.859704 -1.844162 -1.501786 27 1 0 -2.433416 -2.168194 -1.181772 28 1 0 -2.269904 1.446949 1.116153 29 1 0 -4.661304 1.769320 0.807614 30 1 0 -8.019751 1.027765 -0.331323 31 1 0 -6.909787 1.160013 1.054380 32 1 0 -6.616616 2.119318 -0.424069 33 8 0 -0.804062 -1.639058 2.044948 34 1 0 0.117451 -1.483598 2.286814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849261 0.0988429 0.0957918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.5054165786 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 6.62D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999634 0.027039 -0.000753 0.000890 Ang= 3.10 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= 22325952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1966 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2608 2385. Error on total polarization charges = 0.02576 SCF Done: E(RB3LYP) = -935.952369082 A.U. after 17 cycles NFock= 17 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 -0.000124209 0.000012068 -0.000086558 2 8 0.000073583 0.000275433 0.000137467 3 6 -0.000086555 -0.000567632 0.000023543 4 6 0.000188881 0.000111045 -0.000045926 5 6 -0.000083721 -0.000353962 0.000019912 6 6 0.000159521 -0.000776752 0.000120435 7 6 0.000452197 0.001004423 -0.000509239 8 6 -0.000961407 -0.000870832 -0.000061628 9 6 0.000589078 0.000502458 0.000009345 10 6 -0.000259217 -0.000052634 0.000030311 11 6 0.000039588 -0.000060241 0.000022471 12 6 -0.000270575 0.000305531 -0.000123071 13 6 0.000260666 0.000073845 -0.000014932 14 6 -0.000102880 -0.000186067 0.000145343 15 1 0.000115671 -0.000081347 0.000022620 16 1 0.000018765 -0.000055925 0.000081220 17 7 0.000089059 -0.000383445 0.000141805 18 8 0.000050309 0.000280408 0.000305037 19 8 -0.000012134 -0.000050262 -0.000394630 20 1 -0.000053011 0.000038434 0.000042337 21 1 -0.000062281 -0.000074386 0.000003969 22 1 0.000191116 0.000370776 -0.000103621 23 1 -0.000102826 -0.000611459 -0.000141979 24 6 0.000030047 0.000943382 0.000005946 25 6 0.000039127 0.000153952 0.000090645 26 1 0.000004006 -0.000042668 -0.000002269 27 1 -0.000009375 -0.000023648 0.000050369 28 1 0.000101670 0.000023478 -0.000072964 29 1 0.000016704 0.000069125 0.000091633 30 1 0.000001900 -0.000016323 -0.000091573 31 1 -0.000034651 -0.000044804 -0.000020094 32 1 0.000021965 -0.000009776 0.000030407 33 8 -0.000321496 -0.000021511 0.000257154 34 1 0.000040481 0.000119317 0.000036514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004423 RMS 0.000275461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738837 RMS 0.000156274 Search for a saddle point. Step number 27 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 19 20 21 22 25 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 --- -0.01645 -0.00030 0.00322 0.00885 0.00919 Eigenvalues --- 0.01342 0.01718 0.01755 0.01846 0.01918 Eigenvalues --- 0.01992 0.02005 0.02044 0.02055 0.02085 Eigenvalues --- 0.02143 0.02149 0.02158 0.02160 0.02171 Eigenvalues --- 0.02187 0.02191 0.02214 0.02230 0.02297 Eigenvalues --- 0.02330 0.02645 0.05414 0.07092 0.10063 Eigenvalues --- 0.10590 0.10604 0.11175 0.15594 0.15990 Eigenvalues --- 0.15994 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16038 0.16054 Eigenvalues --- 0.16155 0.18354 0.19683 0.22004 0.22010 Eigenvalues --- 0.22095 0.22949 0.23008 0.24041 0.24068 Eigenvalues --- 0.25002 0.25009 0.25026 0.25221 0.30506 Eigenvalues --- 0.30949 0.33405 0.34441 0.34467 0.35104 Eigenvalues --- 0.35187 0.35449 0.35479 0.35491 0.35587 Eigenvalues --- 0.35644 0.35753 0.35802 0.35897 0.36025 Eigenvalues --- 0.36191 0.38514 0.39544 0.41532 0.42347 Eigenvalues --- 0.42534 0.42626 0.43183 0.43842 0.44874 Eigenvalues --- 0.45451 0.45755 0.46050 0.46624 0.47926 Eigenvalues --- 0.48597 0.51458 0.53939 0.54017 0.79776 Eigenvalues --- 0.80557 Eigenvectors required to have negative eigenvalues: R16 A25 D22 D34 D25 1 -0.83318 0.17918 -0.17801 -0.16660 -0.15159 D33 D35 D40 D24 D26 1 0.14753 -0.13442 0.13042 -0.12626 0.12206 RFO step: Lambda0=1.187433632D-06 Lambda=-4.18229661D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08784575 RMS(Int)= 0.02984442 Iteration 2 RMS(Cart)= 0.02768870 RMS(Int)= 0.00401771 Iteration 3 RMS(Cart)= 0.00431511 RMS(Int)= 0.00006648 Iteration 4 RMS(Cart)= 0.00006044 RMS(Int)= 0.00002020 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69854 0.00017 0.00000 -0.00007 -0.00007 2.69847 R2 2.05458 0.00002 0.00000 0.00010 0.00010 2.05468 R3 2.06502 -0.00005 0.00000 0.00008 0.00008 2.06510 R4 2.06492 0.00001 0.00000 0.00001 0.00001 2.06493 R5 2.57636 0.00007 0.00000 -0.00337 -0.00337 2.57299 R6 2.64060 0.00016 0.00000 -0.00089 -0.00089 2.63971 R7 2.64182 0.00004 0.00000 0.00118 0.00118 2.64300 R8 2.62743 -0.00008 0.00000 -0.00102 -0.00102 2.62641 R9 2.04269 -0.00009 0.00000 0.00061 0.00061 2.04329 R10 2.64294 -0.00003 0.00000 0.00006 0.00006 2.64300 R11 2.04629 0.00012 0.00000 0.00096 0.00096 2.04726 R12 2.77084 -0.00040 0.00000 -0.00674 -0.00674 2.76410 R13 2.65239 -0.00003 0.00000 0.00168 0.00168 2.65407 R14 2.61195 -0.00023 0.00000 -0.00554 -0.00554 2.60641 R15 2.04097 -0.00018 0.00000 -0.00294 -0.00294 2.03803 R16 4.15498 0.00007 0.00000 0.07156 0.07156 4.22654 R17 2.68435 0.00042 0.00000 0.00592 0.00592 2.69027 R18 2.04987 0.00002 0.00000 0.00023 0.00023 2.05009 R19 2.69336 -0.00015 0.00000 -0.00240 -0.00240 2.69096 R20 2.69382 0.00017 0.00000 0.00077 0.00077 2.69459 R21 2.59234 0.00008 0.00000 0.00090 0.00090 2.59324 R22 2.04829 0.00002 0.00000 0.00012 0.00012 2.04841 R23 2.65660 -0.00003 0.00000 -0.00215 -0.00215 2.65445 R24 2.04210 -0.00008 0.00000 0.00029 0.00029 2.04239 R25 2.65739 -0.00023 0.00000 -0.00121 -0.00121 2.65618 R26 2.67671 0.00017 0.00000 0.00331 0.00331 2.68002 R27 2.59298 0.00002 0.00000 0.00063 0.00063 2.59361 R28 2.04195 0.00006 0.00000 -0.00041 -0.00041 2.04154 R29 2.04470 -0.00012 0.00000 -0.00155 -0.00155 2.04315 R30 2.35910 -0.00024 0.00000 -0.00237 -0.00237 2.35673 R31 2.35928 -0.00039 0.00000 -0.00130 -0.00130 2.35798 R32 2.61594 -0.00008 0.00000 -0.00172 -0.00172 2.61422 R33 2.04907 0.00005 0.00000 0.00022 0.00022 2.04929 R34 2.04712 -0.00001 0.00000 0.00000 0.00000 2.04713 R35 1.82420 0.00004 0.00000 -0.00068 -0.00068 1.82352 A1 1.84593 0.00014 0.00000 0.00243 0.00243 1.84836 A2 1.93951 0.00005 0.00000 -0.00075 -0.00075 1.93875 A3 1.94076 -0.00010 0.00000 -0.00133 -0.00133 1.93943 A4 1.91126 -0.00004 0.00000 0.00092 0.00091 1.91218 A5 1.91098 -0.00003 0.00000 -0.00058 -0.00058 1.91039 A6 1.91412 -0.00002 0.00000 -0.00056 -0.00056 1.91356 A7 2.06631 0.00018 0.00000 -0.00649 -0.00649 2.05982 A8 2.17300 0.00009 0.00000 -0.00397 -0.00400 2.16900 A9 2.02670 -0.00006 0.00000 0.00287 0.00285 2.02955 A10 2.08349 -0.00002 0.00000 0.00112 0.00110 2.08459 A11 2.09003 0.00001 0.00000 -0.00013 -0.00013 2.08990 A12 2.11165 0.00002 0.00000 -0.00040 -0.00040 2.11125 A13 2.08150 -0.00003 0.00000 0.00053 0.00053 2.08203 A14 2.12602 -0.00006 0.00000 -0.00040 -0.00040 2.12562 A15 2.06529 0.00001 0.00000 -0.00271 -0.00272 2.06257 A16 2.09175 0.00005 0.00000 0.00321 0.00320 2.09495 A17 2.15117 -0.00001 0.00000 0.00257 0.00254 2.15371 A18 2.04816 0.00010 0.00000 0.00043 0.00040 2.04856 A19 2.08364 -0.00009 0.00000 -0.00272 -0.00275 2.08089 A20 2.14868 -0.00005 0.00000 0.00979 0.00967 2.15835 A21 1.99296 -0.00003 0.00000 -0.00042 -0.00054 1.99242 A22 1.67530 -0.00021 0.00000 0.00363 0.00356 1.67886 A23 2.07014 -0.00001 0.00000 -0.00007 -0.00017 2.06997 A24 1.90607 0.00048 0.00000 0.00594 0.00588 1.91194 A25 1.45699 -0.00009 0.00000 -0.03762 -0.03763 1.41936 A26 2.19129 0.00012 0.00000 -0.00023 -0.00027 2.19103 A27 2.06886 -0.00005 0.00000 0.00278 0.00275 2.07161 A28 2.02303 -0.00007 0.00000 -0.00253 -0.00256 2.02047 A29 2.08890 -0.00024 0.00000 -0.00376 -0.00377 2.08514 A30 2.16105 0.00030 0.00000 0.00372 0.00370 2.16476 A31 2.03322 -0.00006 0.00000 0.00006 0.00005 2.03328 A32 2.13220 0.00001 0.00000 0.00002 0.00002 2.13222 A33 2.07010 -0.00003 0.00000 -0.00020 -0.00020 2.06990 A34 2.08087 0.00002 0.00000 0.00017 0.00017 2.08105 A35 2.08889 -0.00001 0.00000 -0.00014 -0.00015 2.08875 A36 2.10921 0.00002 0.00000 0.00046 0.00046 2.10967 A37 2.08508 -0.00001 0.00000 -0.00031 -0.00031 2.08477 A38 2.09135 0.00007 0.00000 0.00113 0.00113 2.09248 A39 2.09537 0.00024 0.00000 -0.00247 -0.00247 2.09290 A40 2.09645 -0.00031 0.00000 0.00136 0.00136 2.09780 A41 2.09631 -0.00003 0.00000 -0.00092 -0.00092 2.09539 A42 2.08189 -0.00004 0.00000 -0.00042 -0.00042 2.08147 A43 2.10496 0.00006 0.00000 0.00132 0.00132 2.10627 A44 2.12419 0.00002 0.00000 -0.00001 -0.00002 2.12417 A45 2.08909 0.00007 0.00000 0.00037 0.00035 2.08944 A46 2.06989 -0.00009 0.00000 -0.00041 -0.00043 2.06946 A47 2.07829 0.00048 0.00000 -0.00202 -0.00202 2.07627 A48 2.08172 -0.00028 0.00000 0.00385 0.00385 2.08557 A49 2.12317 -0.00020 0.00000 -0.00185 -0.00185 2.12132 A50 2.12300 -0.00001 0.00000 -0.00019 -0.00019 2.12281 A51 2.08137 0.00001 0.00000 -0.00059 -0.00059 2.08078 A52 2.07881 -0.00000 0.00000 0.00076 0.00076 2.07957 A53 2.09563 -0.00001 0.00000 -0.00087 -0.00087 2.09476 A54 2.07689 0.00001 0.00000 0.00022 0.00022 2.07711 A55 2.11066 0.00000 0.00000 0.00066 0.00066 2.11132 A56 1.67196 0.00022 0.00000 -0.02853 -0.02853 1.64343 D1 -3.12724 -0.00005 0.00000 -0.01303 -0.01303 -3.14028 D2 -1.05459 0.00001 0.00000 -0.01089 -0.01089 -1.06548 D3 1.08297 -0.00004 0.00000 -0.01307 -0.01307 1.06990 D4 -0.02379 0.00019 0.00000 0.02493 0.02492 0.00113 D5 3.11953 0.00005 0.00000 0.01270 0.01271 3.13224 D6 -3.13757 -0.00005 0.00000 -0.00539 -0.00537 3.14025 D7 0.00809 -0.00003 0.00000 -0.00709 -0.00707 0.00102 D8 0.00224 0.00010 0.00000 0.00721 0.00721 0.00945 D9 -3.13529 0.00012 0.00000 0.00551 0.00551 -3.12978 D10 -3.13978 0.00004 0.00000 0.00507 0.00510 -3.13468 D11 -0.00226 0.00008 0.00000 0.00945 0.00948 0.00721 D12 0.00345 -0.00009 0.00000 -0.00649 -0.00649 -0.00304 D13 3.14097 -0.00006 0.00000 -0.00210 -0.00211 3.13886 D14 -0.00264 0.00001 0.00000 0.00016 0.00016 -0.00247 D15 -3.12744 0.00000 0.00000 -0.00695 -0.00693 -3.13437 D16 3.13496 -0.00002 0.00000 0.00183 0.00184 3.13680 D17 0.01015 -0.00002 0.00000 -0.00528 -0.00526 0.00489 D18 3.11656 0.00005 0.00000 0.00638 0.00640 3.12295 D19 -0.00259 -0.00011 0.00000 -0.00801 -0.00801 -0.01060 D20 -0.04207 0.00005 0.00000 0.01354 0.01357 -0.02851 D21 3.12197 -0.00011 0.00000 -0.00085 -0.00084 3.12113 D22 -0.53832 0.00015 0.00000 0.13646 0.13646 -0.40186 D23 3.00692 0.00038 0.00000 0.11168 0.11167 3.11859 D24 1.51427 0.00057 0.00000 0.15143 0.15145 1.66571 D25 2.58039 0.00031 0.00000 0.15117 0.15116 2.73155 D26 -0.15756 0.00055 0.00000 0.12638 0.12637 -0.03119 D27 -1.65021 0.00074 0.00000 0.16614 0.16615 -1.48406 D28 0.00842 0.00012 0.00000 0.00876 0.00876 0.01718 D29 -3.13601 0.00007 0.00000 0.00378 0.00377 -3.13224 D30 -3.11162 -0.00003 0.00000 -0.00512 -0.00510 -3.11672 D31 0.02713 -0.00008 0.00000 -0.01010 -0.01008 0.01705 D32 -2.93332 -0.00004 0.00000 -0.01204 -0.01204 -2.94536 D33 0.20604 0.00025 0.00000 0.00485 0.00487 0.21091 D34 -0.21213 -0.00029 0.00000 0.01384 0.01384 -0.19829 D35 2.92723 0.00000 0.00000 0.03072 0.03074 2.95797 D36 1.41176 -0.00012 0.00000 -0.02799 -0.02801 1.38374 D37 -1.73207 0.00017 0.00000 -0.01110 -0.01111 -1.74318 D38 -2.79178 -0.00003 0.00000 0.40902 0.40905 -2.38273 D39 -0.55456 -0.00000 0.00000 0.42445 0.42443 -0.13013 D40 1.50617 -0.00001 0.00000 0.41215 0.41213 1.91830 D41 3.08247 0.00007 0.00000 -0.00992 -0.00993 3.07254 D42 -0.06219 0.00015 0.00000 -0.00165 -0.00167 -0.06385 D43 -0.05694 -0.00021 0.00000 -0.02641 -0.02640 -0.08334 D44 3.08158 -0.00014 0.00000 -0.01815 -0.01814 3.06345 D45 -3.12527 -0.00004 0.00000 0.00002 -0.00000 -3.12528 D46 0.01205 -0.00003 0.00000 -0.00054 -0.00056 0.01149 D47 0.01916 -0.00012 0.00000 -0.00766 -0.00766 0.01150 D48 -3.12669 -0.00010 0.00000 -0.00822 -0.00822 -3.13491 D49 3.12457 0.00005 0.00000 -0.00220 -0.00222 3.12235 D50 -0.02306 -0.00000 0.00000 -0.01307 -0.01308 -0.03615 D51 -0.02000 0.00012 0.00000 0.00581 0.00581 -0.01419 D52 3.11555 0.00007 0.00000 -0.00506 -0.00505 3.11050 D53 -0.00588 0.00004 0.00000 0.00396 0.00396 -0.00191 D54 3.13636 0.00003 0.00000 0.00140 0.00140 3.13775 D55 3.14001 0.00002 0.00000 0.00453 0.00453 -3.13865 D56 -0.00095 0.00002 0.00000 0.00196 0.00196 0.00101 D57 -0.00750 0.00004 0.00000 0.00185 0.00185 -0.00565 D58 3.14092 0.00001 0.00000 -0.00143 -0.00143 3.13949 D59 3.13346 0.00004 0.00000 0.00438 0.00438 3.13784 D60 -0.00130 0.00001 0.00000 0.00110 0.00110 -0.00020 D61 0.00662 -0.00003 0.00000 -0.00364 -0.00363 0.00299 D62 -3.12777 -0.00006 0.00000 -0.00027 -0.00027 -3.12804 D63 3.14138 -0.00000 0.00000 -0.00037 -0.00036 3.14102 D64 0.00699 -0.00003 0.00000 0.00300 0.00300 0.00999 D65 -0.01726 0.00021 0.00000 0.06435 0.06435 0.04709 D66 3.12756 -0.00003 0.00000 0.06749 0.06749 -3.08814 D67 3.13118 0.00017 0.00000 0.06106 0.06106 -3.09094 D68 -0.00718 -0.00007 0.00000 0.06420 0.06420 0.05701 D69 0.00765 -0.00005 0.00000 -0.00037 -0.00037 0.00728 D70 -3.12796 0.00000 0.00000 0.01038 0.01037 -3.11759 D71 -3.14124 -0.00002 0.00000 -0.00379 -0.00379 3.13816 D72 0.00633 0.00003 0.00000 0.00696 0.00695 0.01328 D73 -0.00898 -0.00002 0.00000 -0.00164 -0.00164 -0.01062 D74 3.13677 -0.00005 0.00000 -0.00611 -0.00610 3.13067 D75 3.13545 0.00003 0.00000 0.00334 0.00335 3.13879 D76 -0.00199 -0.00000 0.00000 -0.00113 -0.00112 -0.00311 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.378114 0.001800 NO RMS Displacement 0.092308 0.001200 NO Predicted change in Energy=-3.232762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013537 0.081966 -0.055341 2 8 0 -0.037995 0.101928 1.372280 3 6 0 1.149379 0.019759 2.033539 4 6 0 2.393548 -0.081762 1.406649 5 6 0 3.548801 -0.158615 2.175499 6 6 0 3.506548 -0.134478 3.573268 7 6 0 4.697312 -0.235759 4.416658 8 6 0 5.882480 -0.805706 4.000876 9 6 0 6.984273 -1.130508 4.841875 10 6 0 8.115890 -1.794735 4.288697 11 6 0 9.199481 -2.150519 5.051860 12 6 0 9.209997 -1.855260 6.425110 13 6 0 8.115870 -1.192344 7.007442 14 6 0 7.037482 -0.837237 6.236291 15 1 0 6.218896 -0.308242 6.704321 16 1 0 8.140153 -0.959046 8.062010 17 7 0 10.326134 -2.222928 7.219067 18 8 0 11.307528 -2.761040 6.668943 19 8 0 10.303052 -2.008645 8.448104 20 1 0 10.046069 -2.657359 4.610836 21 1 0 8.114135 -2.028520 3.230238 22 1 0 6.014457 -1.022299 2.946079 23 1 0 4.495117 -0.178540 5.474464 24 6 0 2.245110 -0.015687 4.179243 25 6 0 1.084155 0.054204 3.430206 26 1 0 0.115860 0.135620 3.909059 27 1 0 2.178331 0.014855 5.261190 28 1 0 4.500598 -0.229789 1.662968 29 1 0 2.473479 -0.099462 0.328490 30 1 0 -1.050822 0.158436 -0.372185 31 1 0 0.553129 0.928624 -0.450658 32 1 0 0.413222 -0.852067 -0.428816 33 8 0 4.982817 1.964849 4.696200 34 1 0 5.937613 1.929315 4.561063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427969 0.000000 3 C 2.391581 1.361569 0.000000 4 C 2.821043 2.438714 1.396873 0.000000 5 C 4.210081 3.684854 2.410228 1.389837 0.000000 6 C 5.060103 4.178997 2.819716 2.436346 1.398615 7 C 6.503216 5.639628 4.281633 3.793573 2.519488 8 C 7.211371 6.541051 5.191730 4.407579 3.032620 9 C 8.626828 7.929012 6.576919 5.828842 4.456075 10 C 9.406394 8.865024 7.543899 6.632169 5.291578 11 C 10.767878 10.195283 8.867047 7.992999 6.646151 12 C 11.437773 10.718536 9.368840 8.648365 7.279212 13 C 10.844078 9.995784 8.645282 8.083763 6.728624 14 C 9.494547 8.637303 7.284733 6.742574 5.396429 15 H 9.202636 8.230892 6.901000 6.538341 5.259469 16 H 11.552391 10.618863 9.282858 8.836680 7.508143 17 N 12.850616 12.124563 10.776464 10.064527 8.696620 18 O 13.470901 12.844147 11.506859 10.692488 9.336032 19 O 13.531860 12.706654 11.360053 10.763606 9.401494 20 H 11.422468 10.944874 9.641604 8.686863 7.374895 21 H 9.017107 8.628327 7.357674 6.311929 5.044927 22 H 6.823828 6.353967 5.058418 4.045421 2.723821 23 H 7.139648 6.120105 4.803463 4.579637 3.432066 24 C 4.800283 3.620144 2.409549 2.777350 2.394792 25 C 3.654413 2.344474 1.398613 2.414079 2.773817 26 H 3.966874 2.541665 2.144566 3.390749 3.857057 27 H 5.751025 4.476975 3.387698 3.861753 3.380793 28 H 4.840164 4.559973 3.380868 2.127738 1.083361 29 H 2.522992 2.727188 2.162093 1.081263 2.138051 30 H 1.087290 2.017962 3.263070 3.884024 5.267614 31 H 1.092802 2.087093 2.711602 2.803144 4.129509 32 H 1.092714 2.087498 2.713890 2.807846 4.134634 33 O 7.147443 6.302974 5.056520 4.659836 3.594362 34 H 7.755003 7.015381 5.741252 5.153169 3.969482 6 7 8 9 10 6 C 0.000000 7 C 1.462698 0.000000 8 C 2.505684 1.379252 0.000000 9 C 3.833538 2.492303 1.423631 0.000000 10 C 4.951195 3.759448 2.459499 1.423995 0.000000 11 C 6.217729 4.933489 3.730360 2.447787 1.372286 12 C 6.604803 5.198171 4.248628 2.825906 2.401040 13 C 5.844526 4.394742 3.765230 2.444179 2.784681 14 C 4.478064 3.024770 2.516367 1.425915 2.423405 15 H 4.146145 2.748431 2.769343 2.175001 3.412255 16 H 6.503769 5.066053 4.649022 3.425598 3.864823 17 N 8.010008 6.594389 5.666686 4.244108 3.695348 18 O 8.794164 7.425953 6.353979 4.968636 4.097056 19 O 8.571406 7.128815 6.384853 4.978986 4.704264 20 H 7.085677 5.874611 4.597406 3.429176 2.138571 21 H 4.993488 4.036862 2.658841 2.163421 1.083972 22 H 2.733349 2.125115 1.084862 2.132205 2.610614 23 H 2.143306 1.078477 2.118862 2.739034 4.138614 24 C 1.404473 2.473478 3.726448 4.913408 6.135394 25 C 2.433938 3.756604 4.908058 6.181242 7.321262 26 H 3.417963 4.624423 5.843667 7.046157 8.238379 27 H 2.153030 2.668578 3.997804 4.958302 6.282910 28 H 2.155566 2.760713 2.776165 4.133448 4.734326 29 H 3.405443 4.655870 5.060286 6.463820 7.098873 30 H 6.035066 7.491960 8.253722 9.664914 10.467441 31 H 5.103416 6.497754 7.157237 8.579660 9.331320 32 H 5.108843 6.497067 7.038260 8.428312 9.081556 33 O 2.801344 2.236590 2.994804 3.688941 4.910874 34 H 3.338422 2.499349 2.792345 3.246055 4.322918 11 12 13 14 15 11 C 0.000000 12 C 1.404673 0.000000 13 C 2.432409 1.405589 0.000000 14 C 2.793176 2.406625 1.372478 0.000000 15 H 3.874081 3.379040 2.114717 1.081189 0.000000 16 H 3.406287 2.151094 1.080339 2.136345 2.440921 17 N 2.443640 1.418206 2.447888 3.701516 4.560745 18 O 2.726088 2.297722 3.572403 4.703350 5.649039 19 O 3.573860 2.304518 2.743286 4.114397 4.755258 20 H 1.080787 2.152666 3.408175 3.873829 4.954623 21 H 2.123951 3.382032 3.868651 3.408034 4.315153 22 H 3.981404 4.796765 4.575972 3.450555 3.830934 23 H 5.118431 5.093644 4.060501 2.734571 2.121505 24 C 7.326817 7.545701 6.621862 5.279510 4.717264 25 C 8.564408 8.868191 7.987210 6.641602 6.100554 26 H 9.436345 9.643518 8.681223 7.366906 6.727373 27 H 7.350456 7.368606 6.305640 5.028740 4.302695 28 H 6.103548 6.891922 6.523810 5.264984 5.326720 29 H 8.470901 9.253771 8.811320 7.501770 7.397497 30 H 11.824562 12.471672 11.845326 10.492092 10.155960 31 H 10.701320 11.400332 10.831289 9.480527 9.210021 32 H 10.436577 11.196694 10.711886 9.397058 9.213210 33 O 5.902797 5.954109 5.012557 3.800686 3.275269 34 H 5.246496 5.339118 4.524857 3.416125 3.111164 16 17 18 19 20 16 H 0.000000 17 N 2.662041 0.000000 18 O 3.901292 1.247130 0.000000 19 O 2.434925 1.247791 2.177265 0.000000 20 H 4.292713 2.658954 2.416161 3.900192 0.000000 21 H 4.948785 4.565248 4.749636 5.658435 2.456392 22 H 5.540337 6.187932 6.700712 7.045368 4.658191 23 H 4.537716 6.420586 7.382752 6.776719 6.140315 24 C 7.121611 8.911532 9.790965 9.334104 8.247404 25 C 8.501023 10.244754 11.087487 10.696855 9.437286 26 H 9.101350 10.989477 11.885328 11.356922 10.339356 27 H 6.658558 8.673387 9.645185 8.958909 8.334566 28 H 7.397696 8.293353 8.820505 9.103344 6.733148 29 H 9.625872 10.660833 11.194899 11.440075 9.067825 30 H 12.524314 13.882836 14.519974 14.539746 12.486001 31 H 11.558190 12.816731 13.414896 13.523185 11.339926 32 H 11.480899 12.595047 13.141852 13.339645 11.020387 33 O 5.463205 7.242470 8.138041 7.626948 6.856284 34 H 5.044843 6.600396 7.434956 7.047955 6.157879 21 22 23 24 25 21 H 0.000000 22 H 2.345608 0.000000 23 H 4.642873 3.068070 0.000000 24 C 6.276748 4.091691 2.601279 0.000000 25 C 7.334735 5.069626 3.983444 1.383386 0.000000 26 H 8.313646 6.087820 4.661232 2.151650 1.083294 27 H 6.598023 4.599053 2.334606 1.084436 2.133371 28 H 4.330060 2.136870 3.811845 3.385957 3.856924 29 H 6.630113 4.499103 5.529406 3.858428 3.402128 30 H 10.087451 7.894503 8.065625 5.622187 4.362015 31 H 8.914175 6.720865 7.202233 5.019015 4.013440 32 H 8.606787 6.541615 7.208622 5.028872 4.020389 33 O 5.282159 3.612515 2.331880 3.418306 4.522485 34 H 4.708801 3.365428 2.712591 4.190871 5.324559 26 27 28 29 30 26 H 0.000000 27 H 2.469135 0.000000 28 H 4.940079 4.289519 0.000000 29 H 4.293496 4.942844 2.430438 0.000000 30 H 4.437423 6.494841 5.925440 3.602521 0.000000 31 H 4.452774 6.008450 4.625133 2.313391 1.781013 32 H 4.458825 6.020244 4.633512 2.320471 1.779817 33 O 5.258607 3.462201 3.774847 5.443809 8.084335 34 H 6.126603 4.276393 3.889177 5.833596 8.735627 31 32 33 34 31 H 0.000000 32 H 1.786312 0.000000 33 O 6.869211 7.421726 0.000000 34 H 7.423705 7.946941 0.964966 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.961911 1.213796 -0.073957 2 8 0 -6.282053 0.047447 -0.539274 3 6 0 -4.936006 -0.027204 -0.348343 4 6 0 -4.173797 0.963410 0.275337 5 6 0 -2.802871 0.788379 0.422215 6 6 0 -2.153644 -0.362223 -0.036855 7 6 0 -0.710848 -0.573009 0.078874 8 6 0 0.203443 0.451379 0.209400 9 6 0 1.616557 0.318248 0.099360 10 6 0 2.437479 1.479445 0.173318 11 6 0 3.803267 1.417347 0.055261 12 6 0 4.428400 0.175196 -0.143172 13 6 0 3.653794 -0.995627 -0.212745 14 6 0 2.288598 -0.924950 -0.090520 15 1 0 1.718147 -1.842751 -0.125117 16 1 0 4.146173 -1.946956 -0.352986 17 7 0 5.839345 0.105476 -0.268400 18 8 0 6.508637 1.150959 -0.148617 19 8 0 6.381816 -0.993734 -0.501737 20 1 0 4.406070 2.312672 0.111129 21 1 0 1.962302 2.442064 0.323535 22 1 0 -0.160601 1.449879 0.427109 23 1 0 -0.371366 -1.522317 -0.304113 24 6 0 -2.944359 -1.350363 -0.645865 25 6 0 -4.308867 -1.189939 -0.807540 26 1 0 -4.907029 -1.954787 -1.287888 27 1 0 -2.473064 -2.258658 -1.004865 28 1 0 -2.237398 1.569602 0.915774 29 1 0 -4.634796 1.867138 0.649349 30 1 0 -8.010046 1.066991 -0.323075 31 1 0 -6.855176 1.325687 1.007849 32 1 0 -6.591137 2.111638 -0.574389 33 8 0 -0.790773 -1.751211 1.978292 34 1 0 -0.043919 -1.289524 2.378561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821162 0.0989579 0.0954569 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.0216739339 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.08D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.95D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000511 -0.000161 0.000498 Ang= 0.08 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= 22325952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2576 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2379 2095. Error on total polarization charges = 0.02570 SCF Done: E(RB3LYP) = -935.952423103 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 -0.000658636 -0.000001559 -0.000482119 2 8 -0.000679896 -0.000237383 -0.000429465 3 6 0.000432634 0.000879908 0.000443741 4 6 0.000638339 -0.000177503 -0.000207120 5 6 -0.000053179 -0.000664066 -0.000315718 6 6 0.000046658 0.001009439 0.000062282 7 6 0.000533533 -0.001538084 0.000074836 8 6 -0.000132213 0.000424172 0.000342357 9 6 0.000283083 -0.000454824 0.000633951 10 6 -0.000226228 0.000306879 -0.000143128 11 6 0.000602974 0.000184775 -0.000262404 12 6 -0.000670119 0.000353800 0.000066723 13 6 0.000549026 -0.000577157 -0.000055671 14 6 -0.000158389 0.000251911 -0.001089125 15 1 -0.000363326 -0.000061639 0.000132708 16 1 -0.000088436 0.000041216 0.000278167 17 7 0.000964244 -0.001172747 0.000875562 18 8 0.000252943 -0.000128898 -0.000108718 19 8 -0.000955580 0.000960639 -0.000976896 20 1 -0.000210609 0.000082830 0.000038281 21 1 0.000032057 -0.000085753 0.000063561 22 1 0.000273781 -0.000226292 0.000384557 23 1 0.000080695 -0.000131069 0.000609068 24 6 -0.000184814 -0.000694451 -0.000288132 25 6 -0.000051471 -0.000276811 -0.000070536 26 1 -0.000011015 0.000135953 -0.000031241 27 1 0.000093323 0.000116622 -0.000145352 28 1 -0.000364537 0.000151918 0.000075688 29 1 0.000164005 -0.000032060 0.000542271 30 1 0.000011790 0.000092351 0.000113397 31 1 -0.000236049 -0.000045352 -0.000076329 32 1 -0.000053662 0.000013362 -0.000031568 33 8 0.000099867 0.001549951 -0.000343622 34 1 0.000039206 -0.000050078 0.000319992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549951 RMS 0.000467008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078669 RMS 0.000497191 Search for a saddle point. Step number 28 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 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 --- -0.01675 0.00012 0.00290 0.00715 0.00963 Eigenvalues --- 0.01343 0.01714 0.01749 0.01846 0.01912 Eigenvalues --- 0.01979 0.02001 0.02012 0.02055 0.02087 Eigenvalues --- 0.02143 0.02146 0.02155 0.02160 0.02171 Eigenvalues --- 0.02185 0.02193 0.02215 0.02231 0.02298 Eigenvalues --- 0.02324 0.02638 0.05277 0.07092 0.10063 Eigenvalues --- 0.10560 0.10604 0.11098 0.15575 0.15990 Eigenvalues --- 0.15995 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16038 0.16054 Eigenvalues --- 0.16155 0.18312 0.19623 0.22004 0.22009 Eigenvalues --- 0.22090 0.22948 0.23008 0.24039 0.24069 Eigenvalues --- 0.25001 0.25009 0.25024 0.25221 0.30513 Eigenvalues --- 0.31005 0.33427 0.34440 0.34467 0.35104 Eigenvalues --- 0.35197 0.35449 0.35479 0.35493 0.35587 Eigenvalues --- 0.35645 0.35754 0.35802 0.35898 0.36037 Eigenvalues --- 0.36199 0.38513 0.39552 0.41531 0.42349 Eigenvalues --- 0.42537 0.42592 0.43182 0.43822 0.44866 Eigenvalues --- 0.45450 0.45758 0.46050 0.46623 0.47927 Eigenvalues --- 0.48597 0.51453 0.53962 0.54020 0.79742 Eigenvalues --- 0.80538 Eigenvectors required to have negative eigenvalues: R16 A25 D34 D26 D33 1 -0.86085 0.18574 -0.17418 0.16437 0.15697 D23 D22 D35 D25 D32 1 0.13947 -0.13799 -0.12903 -0.11309 0.11182 RFO step: Lambda0=1.247085905D-04 Lambda=-3.57920659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03069073 RMS(Int)= 0.01242411 Iteration 2 RMS(Cart)= 0.01265249 RMS(Int)= 0.00061500 Iteration 3 RMS(Cart)= 0.00060593 RMS(Int)= 0.00001732 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69847 0.00046 0.00000 0.00064 0.00064 2.69911 R2 2.05468 -0.00004 0.00000 -0.00007 -0.00007 2.05461 R3 2.06510 -0.00012 0.00000 -0.00017 -0.00017 2.06493 R4 2.06493 -0.00003 0.00000 -0.00010 -0.00010 2.06483 R5 2.57299 0.00184 0.00000 0.00242 0.00242 2.57541 R6 2.63971 0.00079 0.00000 0.00058 0.00058 2.64029 R7 2.64300 -0.00010 0.00000 -0.00012 -0.00012 2.64287 R8 2.62641 0.00041 0.00000 0.00118 0.00118 2.62759 R9 2.04329 -0.00053 0.00000 -0.00083 -0.00083 2.04246 R10 2.64300 0.00044 0.00000 0.00001 0.00000 2.64300 R11 2.04726 -0.00037 0.00000 -0.00081 -0.00081 2.04645 R12 2.76410 0.00124 0.00000 0.00508 0.00508 2.76918 R13 2.65407 -0.00005 0.00000 -0.00030 -0.00030 2.65377 R14 2.60641 0.00013 0.00000 0.00644 0.00644 2.61285 R15 2.03803 0.00058 0.00000 0.00186 0.00186 2.03989 R16 4.22654 0.00149 0.00000 -0.07954 -0.07954 4.14700 R17 2.69027 -0.00025 0.00000 -0.00549 -0.00549 2.68478 R18 2.05009 -0.00030 0.00000 -0.00067 -0.00067 2.04943 R19 2.69096 0.00007 0.00000 0.00268 0.00268 2.69364 R20 2.69459 -0.00104 0.00000 0.00048 0.00048 2.69507 R21 2.59324 0.00022 0.00000 -0.00096 -0.00096 2.59228 R22 2.04841 -0.00004 0.00000 -0.00001 -0.00001 2.04840 R23 2.65445 0.00009 0.00000 0.00217 0.00217 2.65661 R24 2.04239 -0.00022 0.00000 -0.00040 -0.00040 2.04199 R25 2.65618 -0.00028 0.00000 0.00094 0.00094 2.65712 R26 2.68002 0.00018 0.00000 -0.00357 -0.00357 2.67645 R27 2.59361 0.00012 0.00000 -0.00092 -0.00092 2.59269 R28 2.04154 0.00028 0.00000 0.00057 0.00057 2.04211 R29 2.04315 0.00030 0.00000 0.00095 0.00095 2.04410 R30 2.35673 0.00030 0.00000 0.00234 0.00234 2.35907 R31 2.35798 -0.00078 0.00000 0.00125 0.00125 2.35923 R32 2.61422 0.00010 0.00000 0.00004 0.00004 2.61426 R33 2.04929 -0.00015 0.00000 -0.00026 -0.00026 2.04902 R34 2.04713 0.00001 0.00000 0.00000 0.00000 2.04713 R35 1.82352 -0.00001 0.00000 0.00080 0.00080 1.82432 A1 1.84836 -0.00027 0.00000 -0.00127 -0.00127 1.84709 A2 1.93875 0.00021 0.00000 0.00077 0.00077 1.93952 A3 1.93943 0.00013 0.00000 0.00045 0.00045 1.93988 A4 1.91218 -0.00015 0.00000 -0.00090 -0.00090 1.91128 A5 1.91039 0.00004 0.00000 0.00044 0.00044 1.91083 A6 1.91356 0.00003 0.00000 0.00044 0.00044 1.91400 A7 2.05982 0.00308 0.00000 0.00676 0.00676 2.06657 A8 2.16900 0.00186 0.00000 0.00442 0.00441 2.17341 A9 2.02955 -0.00116 0.00000 -0.00284 -0.00284 2.02670 A10 2.08459 -0.00070 0.00000 -0.00152 -0.00152 2.08306 A11 2.08990 0.00021 0.00000 0.00051 0.00050 2.09041 A12 2.11125 0.00010 0.00000 0.00064 0.00064 2.11189 A13 2.08203 -0.00032 0.00000 -0.00115 -0.00115 2.08089 A14 2.12562 0.00026 0.00000 0.00078 0.00078 2.12640 A15 2.06257 -0.00024 0.00000 -0.00132 -0.00132 2.06125 A16 2.09495 -0.00002 0.00000 0.00051 0.00051 2.09546 A17 2.15371 0.00097 0.00000 0.00191 0.00191 2.15563 A18 2.04856 -0.00069 0.00000 -0.00167 -0.00168 2.04688 A19 2.08089 -0.00028 0.00000 -0.00027 -0.00026 2.08062 A20 2.15835 0.00044 0.00000 -0.00088 -0.00096 2.15739 A21 1.99242 -0.00012 0.00000 -0.00363 -0.00372 1.98870 A22 1.67886 -0.00030 0.00000 -0.00624 -0.00622 1.67264 A23 2.06997 -0.00028 0.00000 -0.00437 -0.00452 2.06545 A24 1.91194 -0.00006 0.00000 0.00077 0.00078 1.91272 A25 1.41936 0.00021 0.00000 0.03126 0.03127 1.45063 A26 2.19103 0.00025 0.00000 -0.00060 -0.00061 2.19041 A27 2.07161 0.00028 0.00000 0.00121 0.00120 2.07281 A28 2.02047 -0.00054 0.00000 -0.00072 -0.00073 2.01974 A29 2.08514 0.00021 0.00000 0.00204 0.00203 2.08717 A30 2.16476 -0.00054 0.00000 -0.00105 -0.00106 2.16370 A31 2.03328 0.00033 0.00000 -0.00096 -0.00096 2.03232 A32 2.13222 -0.00003 0.00000 0.00051 0.00051 2.13273 A33 2.06990 0.00008 0.00000 -0.00030 -0.00030 2.06960 A34 2.08105 -0.00006 0.00000 -0.00020 -0.00020 2.08085 A35 2.08875 -0.00039 0.00000 0.00020 0.00020 2.08894 A36 2.10967 0.00013 0.00000 -0.00028 -0.00028 2.10939 A37 2.08477 0.00026 0.00000 0.00009 0.00009 2.08486 A38 2.09248 0.00013 0.00000 -0.00120 -0.00120 2.09128 A39 2.09290 0.00098 0.00000 0.00338 0.00338 2.09629 A40 2.09780 -0.00112 0.00000 -0.00219 -0.00219 2.09561 A41 2.09539 0.00012 0.00000 0.00109 0.00109 2.09648 A42 2.08147 0.00002 0.00000 -0.00008 -0.00008 2.08139 A43 2.10627 -0.00014 0.00000 -0.00098 -0.00098 2.10529 A44 2.12417 -0.00017 0.00000 0.00037 0.00037 2.12454 A45 2.08944 0.00003 0.00000 0.00028 0.00027 2.08971 A46 2.06946 0.00014 0.00000 -0.00055 -0.00056 2.06890 A47 2.07627 0.00109 0.00000 0.00375 0.00375 2.08002 A48 2.08557 -0.00212 0.00000 -0.00427 -0.00427 2.08130 A49 2.12132 0.00103 0.00000 0.00054 0.00054 2.12186 A50 2.12281 0.00053 0.00000 0.00134 0.00133 2.12414 A51 2.08078 -0.00034 0.00000 -0.00093 -0.00093 2.07985 A52 2.07957 -0.00019 0.00000 -0.00038 -0.00038 2.07919 A53 2.09476 0.00039 0.00000 0.00069 0.00069 2.09545 A54 2.07711 -0.00023 0.00000 -0.00039 -0.00039 2.07672 A55 2.11132 -0.00016 0.00000 -0.00030 -0.00030 2.11102 A56 1.64343 -0.00001 0.00000 0.03206 0.03206 1.67550 D1 -3.14028 0.00004 0.00000 -0.00139 -0.00139 3.14152 D2 -1.06548 -0.00019 0.00000 -0.00281 -0.00281 -1.06829 D3 1.06990 0.00008 0.00000 -0.00140 -0.00140 1.06850 D4 0.00113 -0.00014 0.00000 -0.00485 -0.00485 -0.00372 D5 3.13224 0.00010 0.00000 0.00236 0.00237 3.13461 D6 3.14025 0.00009 0.00000 0.00258 0.00260 -3.14034 D7 0.00102 0.00012 0.00000 0.00246 0.00247 0.00349 D8 0.00945 -0.00015 0.00000 -0.00483 -0.00483 0.00462 D9 -3.12978 -0.00012 0.00000 -0.00495 -0.00496 -3.13473 D10 -3.13468 -0.00010 0.00000 -0.00268 -0.00266 -3.13734 D11 0.00721 -0.00019 0.00000 -0.00515 -0.00513 0.00208 D12 -0.00304 0.00014 0.00000 0.00420 0.00420 0.00116 D13 3.13886 0.00005 0.00000 0.00173 0.00173 3.14059 D14 -0.00247 -0.00003 0.00000 -0.00119 -0.00119 -0.00366 D15 -3.13437 0.00013 0.00000 0.00217 0.00217 -3.13221 D16 3.13680 -0.00006 0.00000 -0.00107 -0.00106 3.13574 D17 0.00489 0.00010 0.00000 0.00229 0.00229 0.00719 D18 3.12295 0.00010 0.00000 0.00375 0.00374 3.12670 D19 -0.01060 0.00022 0.00000 0.00758 0.00757 -0.00302 D20 -0.02851 -0.00006 0.00000 0.00032 0.00032 -0.02819 D21 3.12113 0.00006 0.00000 0.00415 0.00415 3.12527 D22 -0.40186 0.00011 0.00000 0.00307 0.00307 -0.39879 D23 3.11859 0.00010 0.00000 0.02992 0.02991 -3.13469 D24 1.66571 0.00000 0.00000 -0.00145 -0.00144 1.66428 D25 2.73155 -0.00001 0.00000 -0.00083 -0.00083 2.73072 D26 -0.03119 -0.00003 0.00000 0.02601 0.02600 -0.00518 D27 -1.48406 -0.00012 0.00000 -0.00535 -0.00534 -1.48940 D28 0.01718 -0.00023 0.00000 -0.00821 -0.00821 0.00897 D29 -3.13224 -0.00004 0.00000 -0.00244 -0.00244 -3.13467 D30 -3.11672 -0.00012 0.00000 -0.00456 -0.00457 -3.12129 D31 0.01705 0.00007 0.00000 0.00121 0.00121 0.01826 D32 -2.94536 -0.00001 0.00000 0.00824 0.00822 -2.93714 D33 0.21091 -0.00001 0.00000 0.01716 0.01714 0.22805 D34 -0.19829 0.00005 0.00000 -0.01952 -0.01950 -0.21780 D35 2.95797 0.00004 0.00000 -0.01060 -0.01058 2.94739 D36 1.38374 0.00016 0.00000 0.01667 0.01667 1.40041 D37 -1.74318 0.00016 0.00000 0.02559 0.02559 -1.71759 D38 -2.38273 -0.00033 0.00000 -0.28747 -0.28747 -2.67020 D39 -0.13013 -0.00002 0.00000 -0.29155 -0.29162 -0.42174 D40 1.91830 -0.00025 0.00000 -0.28615 -0.28609 1.63222 D41 3.07254 0.00026 0.00000 0.02462 0.02462 3.09716 D42 -0.06385 0.00019 0.00000 0.01864 0.01864 -0.04521 D43 -0.08334 0.00027 0.00000 0.01595 0.01595 -0.06739 D44 3.06345 0.00020 0.00000 0.00997 0.00997 3.07342 D45 -3.12528 -0.00006 0.00000 -0.00541 -0.00542 -3.13069 D46 0.01149 -0.00006 0.00000 -0.00418 -0.00418 0.00731 D47 0.01150 0.00001 0.00000 0.00012 0.00012 0.01162 D48 -3.13491 0.00000 0.00000 0.00135 0.00135 -3.13356 D49 3.12235 -0.00000 0.00000 0.00623 0.00622 3.12857 D50 -0.03615 0.00017 0.00000 0.01400 0.01399 -0.02216 D51 -0.01419 -0.00007 0.00000 0.00041 0.00041 -0.01378 D52 3.11050 0.00010 0.00000 0.00818 0.00818 3.11868 D53 -0.00191 0.00006 0.00000 -0.00061 -0.00061 -0.00252 D54 3.13775 -0.00000 0.00000 0.00054 0.00054 3.13829 D55 -3.13865 0.00006 0.00000 -0.00185 -0.00185 -3.14050 D56 0.00101 0.00000 0.00000 -0.00071 -0.00071 0.00031 D57 -0.00565 -0.00006 0.00000 0.00058 0.00058 -0.00507 D58 3.13949 -0.00003 0.00000 0.00165 0.00165 3.14114 D59 3.13784 0.00001 0.00000 -0.00054 -0.00054 3.13730 D60 -0.00020 0.00003 0.00000 0.00052 0.00052 0.00032 D61 0.00299 -0.00001 0.00000 -0.00007 -0.00007 0.00292 D62 -3.12804 -0.00003 0.00000 -0.00333 -0.00333 -3.13137 D63 3.14102 -0.00003 0.00000 -0.00113 -0.00112 3.13989 D64 0.00999 -0.00005 0.00000 -0.00438 -0.00438 0.00561 D65 0.04709 -0.00001 0.00000 -0.03735 -0.03735 0.00974 D66 -3.08814 -0.00065 0.00000 -0.04124 -0.04124 -3.12938 D67 -3.09094 0.00001 0.00000 -0.03629 -0.03629 -3.12723 D68 0.05701 -0.00062 0.00000 -0.04018 -0.04018 0.01684 D69 0.00728 0.00007 0.00000 -0.00042 -0.00042 0.00686 D70 -3.11759 -0.00010 0.00000 -0.00811 -0.00811 -3.12571 D71 3.13816 0.00010 0.00000 0.00289 0.00289 3.14104 D72 0.01328 -0.00007 0.00000 -0.00480 -0.00480 0.00848 D73 -0.01062 0.00005 0.00000 0.00245 0.00246 -0.00816 D74 3.13067 0.00014 0.00000 0.00497 0.00498 3.13565 D75 3.13879 -0.00014 0.00000 -0.00332 -0.00332 3.13548 D76 -0.00311 -0.00005 0.00000 -0.00080 -0.00080 -0.00390 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.402874 0.001800 NO RMS Displacement 0.039294 0.001200 NO Predicted change in Energy=-1.631081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037898 0.075620 -0.055269 2 8 0 -0.042120 0.112676 1.372550 3 6 0 1.150561 0.029856 2.026777 4 6 0 2.391919 -0.094318 1.397708 5 6 0 3.549527 -0.172415 2.164015 6 6 0 3.513714 -0.126039 3.561404 7 6 0 4.708023 -0.223251 4.404928 8 6 0 5.891215 -0.807417 3.991939 9 6 0 6.987247 -1.135725 4.834190 10 6 0 8.128771 -1.786780 4.282061 11 6 0 9.210840 -2.139320 5.047966 12 6 0 9.212142 -1.853958 6.424518 13 6 0 8.108391 -1.204491 7.005037 14 6 0 7.031240 -0.853013 6.231365 15 1 0 6.202391 -0.341080 6.701457 16 1 0 8.123136 -0.981048 8.062221 17 7 0 10.324420 -2.214472 7.223784 18 8 0 11.301999 -2.776574 6.688244 19 8 0 10.303047 -1.965219 8.446915 20 1 0 10.063894 -2.635053 4.607292 21 1 0 8.135293 -2.011329 3.221630 22 1 0 6.026102 -1.024228 2.937917 23 1 0 4.501733 -0.176522 5.463465 24 6 0 2.254624 0.007270 4.168871 25 6 0 1.091623 0.079483 3.423202 26 1 0 0.126142 0.176771 3.904773 27 1 0 2.191873 0.052934 5.250387 28 1 0 4.497786 -0.259248 1.648253 29 1 0 2.469008 -0.128880 0.320192 30 1 0 -1.079412 0.154799 -0.357097 31 1 0 0.526805 0.914471 -0.469344 32 1 0 0.377852 -0.865199 -0.423943 33 8 0 4.996183 1.940166 4.633858 34 1 0 5.950488 1.900540 4.774255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428306 0.000000 3 C 2.397800 1.362851 0.000000 4 C 2.836200 2.442955 1.397182 0.000000 5 C 4.225679 3.688852 2.411387 1.390461 0.000000 6 C 5.072961 4.182347 2.822034 2.437419 1.398617 7 C 6.519696 5.645531 4.286630 3.797938 2.523170 8 C 7.232843 6.550743 5.199681 4.414024 3.037767 9 C 8.644468 7.934322 6.580809 5.831893 4.458219 10 C 9.432679 8.879001 7.555255 6.640436 5.297336 11 C 10.792966 10.207715 8.876993 8.000256 6.651041 12 C 11.457493 10.725270 9.374325 8.653358 7.283178 13 C 10.855810 9.994532 8.643962 8.084100 6.729332 14 C 9.505621 8.635570 7.282884 6.742638 5.397117 15 H 9.206964 8.221743 6.892837 6.535315 5.258756 16 H 11.559095 10.612226 9.277139 8.834528 7.507371 17 N 12.868829 12.129209 10.779869 10.067909 8.698875 18 O 13.498268 12.856649 11.517682 10.703915 9.346181 19 O 13.542057 12.703810 11.356342 10.759997 9.396755 20 H 11.451350 10.961072 9.654445 8.695744 7.380459 21 H 9.049556 8.648733 7.374320 6.323604 5.052663 22 H 6.851344 6.369164 5.070717 4.055153 2.730922 23 H 7.150402 6.120933 4.804557 4.581316 3.434106 24 C 4.806630 3.620160 2.409986 2.776422 2.393430 25 C 3.657265 2.343427 1.398549 2.413214 2.773138 26 H 3.964728 2.538616 2.144268 3.390075 3.856388 27 H 5.755204 4.475703 3.387702 3.860678 3.379304 28 H 4.856598 4.563451 3.380943 2.127122 1.082933 29 H 2.543102 2.733418 2.162390 1.080822 2.137545 30 H 1.087255 2.017283 3.266688 3.897633 5.281113 31 H 1.092712 2.087852 2.720706 2.825277 4.153643 32 H 1.092662 2.088062 2.721072 2.822966 4.151746 33 O 7.127861 6.273782 5.023441 4.625363 3.557518 34 H 7.906667 7.118947 5.838440 5.295652 4.107932 6 7 8 9 10 6 C 0.000000 7 C 1.465386 0.000000 8 C 2.510408 1.382661 0.000000 9 C 3.834695 2.492336 1.420725 0.000000 10 C 4.957435 3.763142 2.459671 1.425410 0.000000 11 C 6.222573 4.935604 3.729487 2.448932 1.371776 12 C 6.607209 5.198561 4.247499 2.827572 2.401735 13 C 5.842322 4.391572 3.761955 2.444232 2.784614 14 C 4.475508 3.021558 2.513318 1.426170 2.424104 15 H 4.139463 2.742456 2.766910 2.175810 3.413864 16 H 6.498859 5.060934 4.645301 3.425545 3.865081 17 N 8.010012 6.592027 5.663739 4.243887 3.695609 18 O 8.801128 7.430579 6.358005 4.974634 4.103509 19 O 8.564219 7.118736 6.375860 4.973367 4.701630 20 H 7.091819 5.877338 4.596757 3.430047 2.137766 21 H 5.002875 4.042722 2.660577 2.164495 1.083964 22 H 2.739995 2.128619 1.084510 2.128868 2.609488 23 H 2.143961 1.079463 2.119924 2.737488 4.140538 24 C 1.404313 2.475485 3.730926 4.913940 6.143047 25 C 2.434720 3.759492 4.913871 6.182718 7.330895 26 H 3.418368 4.626425 5.849127 7.047072 8.248633 27 H 2.152198 2.668724 4.001128 4.957998 6.290386 28 H 2.155525 2.764915 2.781186 4.137127 4.738602 29 H 3.405418 4.659094 5.064941 6.465632 7.104784 30 H 6.044033 7.504280 8.272219 9.679148 10.492004 31 H 5.123594 6.521927 7.186434 8.606282 9.362825 32 H 5.124742 6.517704 7.064030 8.450162 9.114413 33 O 2.759904 2.194498 2.960127 3.669548 4.881291 34 H 3.393507 2.488094 2.819319 3.208951 4.310859 11 12 13 14 15 11 C 0.000000 12 C 1.405820 0.000000 13 C 2.432988 1.406086 0.000000 14 C 2.793864 2.407391 1.371991 0.000000 15 H 3.875367 3.379955 2.114350 1.081690 0.000000 16 H 3.407409 2.151738 1.080640 2.135571 2.439365 17 N 2.445382 1.416318 2.445137 3.699121 4.557800 18 O 2.733048 2.299625 3.573645 4.706188 5.651355 19 O 3.574365 2.300553 2.733905 4.104922 4.743399 20 H 1.080576 2.153579 3.408766 3.874309 4.955709 21 H 2.123367 3.382730 3.868577 3.408685 4.316832 22 H 3.979735 4.795382 4.572733 3.447668 3.829099 23 H 5.118682 5.091696 4.054768 2.728684 2.109962 24 C 7.332776 7.547130 6.616554 5.273521 4.703211 25 C 8.572318 8.870678 7.982052 6.635841 6.086360 26 H 9.444729 9.645122 8.673858 7.358931 6.708980 27 H 7.356144 7.368785 6.298023 5.020212 4.283118 28 H 6.107831 6.897896 6.528789 5.270281 5.333596 29 H 8.476203 9.257891 8.811738 7.502020 7.396196 30 H 11.847657 12.487654 11.851769 10.497914 10.153509 31 H 10.732140 11.429113 10.855267 9.504272 9.230876 32 H 10.468374 11.221575 10.726886 9.410677 9.217986 33 O 5.880224 5.947786 5.019681 3.807275 3.306659 34 H 5.198585 5.240040 4.390234 3.297462 2.966888 16 17 18 19 20 16 H 0.000000 17 N 2.658940 0.000000 18 O 3.900884 1.248369 0.000000 19 O 2.422518 1.248452 2.179249 0.000000 20 H 4.294044 2.662854 2.425549 3.904942 0.000000 21 H 4.949036 4.566266 4.757209 5.657286 2.455320 22 H 5.536959 6.185537 6.706024 7.037527 4.656752 23 H 4.529388 6.415266 7.382680 6.764293 6.141258 24 C 7.111567 8.910120 9.795510 9.325743 8.255833 25 C 8.490430 10.244569 11.093662 10.689660 9.448409 26 H 9.087180 10.988118 11.889901 11.348506 10.351754 27 H 6.644954 8.670279 9.647173 8.948848 8.343115 28 H 7.402915 8.298139 8.833785 9.101275 6.736611 29 H 9.624675 10.663806 11.206431 11.436255 9.074273 30 H 12.524455 13.897143 14.544041 14.545291 12.514061 31 H 11.579501 12.843978 13.452126 13.541315 11.372222 32 H 11.489901 12.619131 13.174731 13.357083 11.057356 33 O 5.483157 7.235941 8.138271 7.612769 6.827521 34 H 4.882077 6.485738 7.360531 6.883117 6.125324 21 22 23 24 25 21 H 0.000000 22 H 2.345964 0.000000 23 H 4.647053 3.069316 0.000000 24 C 6.289219 4.099181 2.599856 0.000000 25 C 7.350198 5.079642 3.982093 1.383405 0.000000 26 H 8.330724 6.098093 4.658340 2.151491 1.083296 27 H 6.610694 4.605334 2.330988 1.084296 2.133040 28 H 4.333216 2.141070 3.816111 3.384719 3.855791 29 H 6.638429 4.506334 5.530596 3.857049 3.401363 30 H 10.119792 7.920578 8.070806 5.623340 4.360015 31 H 8.948335 6.753536 7.224164 5.032039 4.020963 32 H 8.647642 6.574962 7.220958 5.037600 4.025222 33 O 5.240489 3.567153 2.326606 3.386509 4.491482 34 H 4.742018 3.454290 2.624516 4.196471 5.361917 26 27 28 29 30 26 H 0.000000 27 H 2.468453 0.000000 28 H 4.938953 4.288363 0.000000 29 H 4.293211 4.941324 2.428308 0.000000 30 H 4.429151 6.492732 5.941212 3.623600 0.000000 31 H 4.453945 6.019138 4.650863 2.341816 1.780347 32 H 4.459466 6.027575 4.651347 2.338554 1.780024 33 O 5.230528 3.435972 3.741611 5.410663 8.062879 34 H 6.135990 4.215155 4.067789 6.006490 8.876817 31 32 33 34 31 H 0.000000 32 H 1.786470 0.000000 33 O 6.860762 7.401378 0.000000 34 H 7.608153 8.107085 0.965391 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.979849 1.199620 -0.094244 2 8 0 -6.285684 0.031813 -0.535173 3 6 0 -4.938417 -0.033826 -0.340431 4 6 0 -4.175491 0.969828 0.261847 5 6 0 -2.803439 0.799386 0.409509 6 6 0 -2.152915 -0.359548 -0.026174 7 6 0 -0.707753 -0.570018 0.094515 8 6 0 0.208564 0.459012 0.209461 9 6 0 1.618232 0.325263 0.093678 10 6 0 2.444552 1.483467 0.180605 11 6 0 3.809756 1.417780 0.063684 12 6 0 4.431578 0.174548 -0.146177 13 6 0 3.651502 -0.992399 -0.228583 14 6 0 2.286833 -0.918220 -0.108023 15 1 0 1.712878 -1.833576 -0.160494 16 1 0 4.139769 -1.944388 -0.380551 17 7 0 5.840425 0.096499 -0.268718 18 8 0 6.518034 1.140982 -0.177480 19 8 0 6.374821 -1.014068 -0.467953 20 1 0 4.415306 2.310277 0.130046 21 1 0 1.972864 2.446105 0.341280 22 1 0 -0.153209 1.458119 0.426414 23 1 0 -0.368626 -1.516719 -0.297901 24 6 0 -2.943383 -1.356449 -0.620686 25 6 0 -4.308567 -1.201702 -0.782352 26 1 0 -4.905892 -1.976455 -1.247637 27 1 0 -2.471514 -2.270447 -0.963679 28 1 0 -2.239721 1.590568 0.888046 29 1 0 -4.635591 1.880368 0.618782 30 1 0 -8.024642 1.036882 -0.347317 31 1 0 -6.882321 1.331380 0.986102 32 1 0 -6.615244 2.092419 -0.607939 33 8 0 -0.801645 -1.685912 1.981785 34 1 0 0.081541 -1.442995 2.286669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956285 0.0988535 0.0953705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4141072128 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.88D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004869 -0.000063 0.000029 Ang= 0.56 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= 22473507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1947 1909. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2264 84. Error on total polarization charges = 0.02576 SCF Done: E(RB3LYP) = -935.952569058 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 0.000012727 -0.000006777 -0.000050039 2 8 -0.000100713 -0.000051709 -0.000024109 3 6 0.000023092 0.000135806 0.000052557 4 6 0.000090462 -0.000046236 -0.000018898 5 6 -0.000048292 0.000023217 -0.000065047 6 6 0.000082035 -0.000018513 0.000084383 7 6 0.000139109 -0.000000809 -0.000025247 8 6 -0.000154213 -0.000092768 0.000108031 9 6 0.000133808 0.000056536 0.000098313 10 6 -0.000041120 0.000008600 -0.000017927 11 6 0.000110406 0.000037670 -0.000002567 12 6 -0.000012790 0.000067956 -0.000032628 13 6 0.000011412 -0.000090540 0.000025797 14 6 -0.000077828 0.000028030 -0.000186963 15 1 -0.000072975 -0.000001605 0.000010801 16 1 -0.000018379 -0.000002563 -0.000010780 17 7 0.000122678 -0.000290400 0.000188630 18 8 -0.000063385 0.000033541 -0.000102500 19 8 -0.000059977 0.000191541 -0.000097290 20 1 -0.000011736 0.000003554 -0.000005129 21 1 0.000001195 -0.000031226 0.000018454 22 1 0.000074823 -0.000008067 0.000072773 23 1 -0.000011884 -0.000081308 0.000121175 24 6 -0.000012573 -0.000020110 -0.000029028 25 6 -0.000045061 -0.000022117 -0.000046350 26 1 -0.000002313 0.000022116 -0.000009159 27 1 0.000020245 0.000006718 -0.000036067 28 1 -0.000070230 0.000015327 -0.000004690 29 1 -0.000010380 -0.000006052 0.000041833 30 1 0.000002387 0.000024858 0.000055032 31 1 -0.000024784 -0.000011013 -0.000007309 32 1 0.000001618 -0.000018886 -0.000009606 33 8 0.000062794 0.000259676 -0.000168740 34 1 -0.000050156 -0.000114447 0.000072295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290400 RMS 0.000077851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207007 RMS 0.000057164 Search for a saddle point. Step number 29 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 22 23 24 25 27 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 --- -0.01568 0.00039 0.00329 0.00681 0.00942 Eigenvalues --- 0.01340 0.01714 0.01750 0.01846 0.01910 Eigenvalues --- 0.01978 0.02001 0.02012 0.02055 0.02085 Eigenvalues --- 0.02143 0.02145 0.02155 0.02160 0.02172 Eigenvalues --- 0.02185 0.02193 0.02215 0.02231 0.02297 Eigenvalues --- 0.02324 0.02651 0.05280 0.07092 0.10063 Eigenvalues --- 0.10586 0.10604 0.11104 0.15469 0.15989 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16037 0.16053 Eigenvalues --- 0.16155 0.18322 0.19646 0.22004 0.22009 Eigenvalues --- 0.22091 0.22948 0.23010 0.24039 0.24072 Eigenvalues --- 0.25001 0.25008 0.25025 0.25225 0.30562 Eigenvalues --- 0.31137 0.33481 0.34440 0.34469 0.35104 Eigenvalues --- 0.35216 0.35449 0.35479 0.35496 0.35587 Eigenvalues --- 0.35647 0.35755 0.35803 0.35901 0.36056 Eigenvalues --- 0.36220 0.38513 0.39562 0.41532 0.42352 Eigenvalues --- 0.42544 0.42598 0.43187 0.43834 0.44867 Eigenvalues --- 0.45452 0.45762 0.46054 0.46625 0.47929 Eigenvalues --- 0.48597 0.51454 0.53996 0.54035 0.79744 Eigenvalues --- 0.80546 Eigenvectors required to have negative eigenvalues: R16 A25 D34 D26 D33 1 -0.86054 0.18538 -0.17452 0.15625 0.15541 D22 D23 D35 D25 D32 1 -0.14459 0.13306 -0.13032 -0.12140 0.11121 RFO step: Lambda0=4.971695516D-07 Lambda=-3.00707069D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01717158 RMS(Int)= 0.00119717 Iteration 2 RMS(Cart)= 0.00120006 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69911 0.00002 0.00000 0.00000 0.00000 2.69911 R2 2.05461 -0.00002 0.00000 -0.00004 -0.00004 2.05457 R3 2.06493 -0.00002 0.00000 -0.00001 -0.00001 2.06491 R4 2.06483 0.00002 0.00000 0.00004 0.00004 2.06488 R5 2.57541 0.00011 0.00000 0.00005 0.00005 2.57547 R6 2.64029 0.00005 0.00000 -0.00006 -0.00006 2.64023 R7 2.64287 -0.00006 0.00000 -0.00015 -0.00015 2.64272 R8 2.62759 0.00000 0.00000 0.00003 0.00003 2.62762 R9 2.04246 -0.00004 0.00000 -0.00003 -0.00003 2.04243 R10 2.64300 0.00009 0.00000 0.00007 0.00007 2.64307 R11 2.04645 -0.00006 0.00000 -0.00018 -0.00018 2.04627 R12 2.76918 0.00011 0.00000 0.00028 0.00028 2.76946 R13 2.65377 0.00002 0.00000 -0.00000 -0.00000 2.65376 R14 2.61285 -0.00003 0.00000 0.00015 0.00015 2.61300 R15 2.03989 0.00012 0.00000 0.00042 0.00042 2.04031 R16 4.14700 0.00013 0.00000 -0.00696 -0.00696 4.14004 R17 2.68478 -0.00006 0.00000 -0.00094 -0.00094 2.68384 R18 2.04943 -0.00006 0.00000 -0.00016 -0.00016 2.04927 R19 2.69364 0.00001 0.00000 0.00033 0.00033 2.69397 R20 2.69507 -0.00019 0.00000 -0.00019 -0.00019 2.69488 R21 2.59228 -0.00000 0.00000 -0.00025 -0.00025 2.59203 R22 2.04840 -0.00001 0.00000 -0.00004 -0.00004 2.04836 R23 2.65661 -0.00003 0.00000 0.00028 0.00028 2.65690 R24 2.04199 -0.00001 0.00000 -0.00002 -0.00002 2.04198 R25 2.65712 0.00004 0.00000 0.00034 0.00034 2.65745 R26 2.67645 0.00001 0.00000 -0.00071 -0.00071 2.67575 R27 2.59269 0.00005 0.00000 -0.00007 -0.00007 2.59262 R28 2.04211 -0.00001 0.00000 -0.00008 -0.00008 2.04203 R29 2.04410 0.00006 0.00000 0.00030 0.00030 2.04439 R30 2.35907 -0.00002 0.00000 0.00033 0.00033 2.35941 R31 2.35923 -0.00006 0.00000 0.00028 0.00028 2.35952 R32 2.61426 0.00005 0.00000 0.00012 0.00012 2.61438 R33 2.04902 -0.00004 0.00000 -0.00009 -0.00009 2.04894 R34 2.04713 0.00000 0.00000 -0.00001 -0.00001 2.04712 R35 1.82432 -0.00004 0.00000 0.00015 0.00015 1.82447 A1 1.84709 -0.00009 0.00000 -0.00051 -0.00051 1.84658 A2 1.93952 0.00003 0.00000 0.00015 0.00015 1.93967 A3 1.93988 0.00003 0.00000 0.00012 0.00012 1.94000 A4 1.91128 -0.00000 0.00000 -0.00009 -0.00009 1.91119 A5 1.91083 0.00003 0.00000 0.00023 0.00023 1.91107 A6 1.91400 0.00001 0.00000 0.00008 0.00008 1.91408 A7 2.06657 0.00014 0.00000 -0.00016 -0.00016 2.06642 A8 2.17341 0.00010 0.00000 -0.00002 -0.00002 2.17339 A9 2.02670 -0.00006 0.00000 -0.00001 -0.00001 2.02670 A10 2.08306 -0.00005 0.00000 0.00003 0.00003 2.08310 A11 2.09041 0.00003 0.00000 -0.00000 -0.00000 2.09040 A12 2.11189 -0.00002 0.00000 -0.00010 -0.00010 2.11180 A13 2.08089 -0.00001 0.00000 0.00010 0.00010 2.08098 A14 2.12640 0.00004 0.00000 0.00011 0.00011 2.12651 A15 2.06125 -0.00006 0.00000 -0.00021 -0.00021 2.06104 A16 2.09546 0.00002 0.00000 0.00011 0.00011 2.09558 A17 2.15563 0.00015 0.00000 0.00012 0.00012 2.15575 A18 2.04688 -0.00012 0.00000 -0.00025 -0.00025 2.04663 A19 2.08062 -0.00003 0.00000 0.00013 0.00013 2.08076 A20 2.15739 0.00007 0.00000 0.00028 0.00027 2.15766 A21 1.98870 -0.00003 0.00000 -0.00049 -0.00049 1.98821 A22 1.67264 -0.00003 0.00000 -0.00360 -0.00360 1.66904 A23 2.06545 -0.00004 0.00000 0.00012 0.00012 2.06557 A24 1.91272 -0.00008 0.00000 -0.00188 -0.00188 1.91084 A25 1.45063 0.00010 0.00000 0.00645 0.00645 1.45707 A26 2.19041 0.00009 0.00000 0.00003 0.00002 2.19043 A27 2.07281 0.00004 0.00000 0.00011 0.00011 2.07292 A28 2.01974 -0.00013 0.00000 -0.00027 -0.00027 2.01947 A29 2.08717 -0.00001 0.00000 0.00035 0.00035 2.08752 A30 2.16370 -0.00008 0.00000 -0.00039 -0.00039 2.16330 A31 2.03232 0.00008 0.00000 0.00004 0.00004 2.03236 A32 2.13273 0.00000 0.00000 0.00001 0.00001 2.13274 A33 2.06960 0.00001 0.00000 0.00002 0.00002 2.06962 A34 2.08085 -0.00002 0.00000 -0.00002 -0.00002 2.08083 A35 2.08894 -0.00006 0.00000 0.00008 0.00008 2.08902 A36 2.10939 0.00002 0.00000 -0.00009 -0.00009 2.10929 A37 2.08486 0.00004 0.00000 0.00001 0.00001 2.08487 A38 2.09128 0.00001 0.00000 -0.00022 -0.00022 2.09105 A39 2.09629 -0.00004 0.00000 -0.00025 -0.00025 2.09604 A40 2.09561 0.00002 0.00000 0.00047 0.00047 2.09608 A41 2.09648 0.00001 0.00000 0.00013 0.00013 2.09661 A42 2.08139 0.00001 0.00000 0.00010 0.00010 2.08149 A43 2.10529 -0.00002 0.00000 -0.00022 -0.00022 2.10507 A44 2.12454 -0.00006 0.00000 -0.00001 -0.00001 2.12453 A45 2.08971 0.00000 0.00000 0.00008 0.00008 2.08978 A46 2.06890 0.00005 0.00000 -0.00005 -0.00006 2.06885 A47 2.08002 -0.00008 0.00000 -0.00060 -0.00060 2.07942 A48 2.08130 -0.00012 0.00000 0.00009 0.00009 2.08139 A49 2.12186 0.00021 0.00000 0.00051 0.00051 2.12237 A50 2.12414 0.00008 0.00000 0.00019 0.00019 2.12433 A51 2.07985 -0.00005 0.00000 -0.00015 -0.00015 2.07970 A52 2.07919 -0.00002 0.00000 -0.00004 -0.00004 2.07915 A53 2.09545 0.00002 0.00000 -0.00009 -0.00009 2.09536 A54 2.07672 -0.00002 0.00000 -0.00000 -0.00000 2.07671 A55 2.11102 0.00000 0.00000 0.00009 0.00009 2.11111 A56 1.67550 -0.00020 0.00000 0.00787 0.00787 1.68336 D1 3.14152 0.00002 0.00000 0.00165 0.00165 -3.14001 D2 -1.06829 -0.00003 0.00000 0.00131 0.00131 -1.06698 D3 1.06850 0.00002 0.00000 0.00161 0.00161 1.07011 D4 -0.00372 -0.00002 0.00000 -0.00193 -0.00193 -0.00565 D5 3.13461 0.00001 0.00000 -0.00030 -0.00030 3.13431 D6 -3.14034 0.00002 0.00000 0.00149 0.00149 -3.13885 D7 0.00349 0.00002 0.00000 0.00141 0.00141 0.00490 D8 0.00462 -0.00001 0.00000 -0.00019 -0.00019 0.00443 D9 -3.13473 -0.00001 0.00000 -0.00028 -0.00028 -3.13501 D10 -3.13734 -0.00002 0.00000 -0.00150 -0.00150 -3.13884 D11 0.00208 -0.00003 0.00000 -0.00146 -0.00146 0.00062 D12 0.00116 0.00001 0.00000 0.00004 0.00004 0.00121 D13 3.14059 0.00000 0.00000 0.00008 0.00008 3.14067 D14 -0.00366 0.00001 0.00000 0.00087 0.00087 -0.00279 D15 -3.13221 0.00001 0.00000 0.00012 0.00012 -3.13209 D16 3.13574 0.00001 0.00000 0.00095 0.00095 3.13669 D17 0.00719 0.00001 0.00000 0.00020 0.00020 0.00739 D18 3.12670 0.00001 0.00000 -0.00074 -0.00074 3.12596 D19 -0.00302 -0.00000 0.00000 -0.00133 -0.00133 -0.00436 D20 -0.02819 0.00000 0.00000 0.00002 0.00002 -0.02817 D21 3.12527 -0.00001 0.00000 -0.00057 -0.00057 3.12470 D22 -0.39879 0.00000 0.00000 -0.00354 -0.00354 -0.40233 D23 -3.13469 0.00001 0.00000 -0.00328 -0.00328 -3.13797 D24 1.66428 -0.00008 0.00000 -0.00874 -0.00874 1.65553 D25 2.73072 0.00001 0.00000 -0.00294 -0.00294 2.72778 D26 -0.00518 0.00002 0.00000 -0.00269 -0.00269 -0.00787 D27 -1.48940 -0.00007 0.00000 -0.00815 -0.00815 -1.49755 D28 0.00897 -0.00000 0.00000 0.00118 0.00118 0.01014 D29 -3.13467 0.00000 0.00000 0.00035 0.00035 -3.13432 D30 -3.12129 -0.00001 0.00000 0.00061 0.00061 -3.12067 D31 0.01826 -0.00001 0.00000 -0.00021 -0.00021 0.01805 D32 -2.93714 -0.00005 0.00000 -0.00660 -0.00660 -2.94373 D33 0.22805 0.00001 0.00000 0.00028 0.00028 0.22833 D34 -0.21780 -0.00006 0.00000 -0.00699 -0.00699 -0.22478 D35 2.94739 0.00001 0.00000 -0.00011 -0.00011 2.94728 D36 1.40041 0.00000 0.00000 -0.00026 -0.00026 1.40015 D37 -1.71759 0.00007 0.00000 0.00661 0.00661 -1.71098 D38 -2.67020 -0.00008 0.00000 -0.13020 -0.13021 -2.80041 D39 -0.42174 -0.00004 0.00000 -0.13261 -0.13261 -0.55435 D40 1.63222 -0.00006 0.00000 -0.13040 -0.13039 1.50182 D41 3.09716 0.00009 0.00000 0.01126 0.01126 3.10842 D42 -0.04521 0.00009 0.00000 0.00944 0.00944 -0.03577 D43 -0.06739 0.00003 0.00000 0.00458 0.00458 -0.06281 D44 3.07342 0.00003 0.00000 0.00276 0.00276 3.07618 D45 -3.13069 -0.00003 0.00000 -0.00361 -0.00362 -3.13431 D46 0.00731 -0.00001 0.00000 -0.00227 -0.00227 0.00505 D47 0.01162 -0.00003 0.00000 -0.00193 -0.00193 0.00969 D48 -3.13356 -0.00001 0.00000 -0.00058 -0.00058 -3.13414 D49 3.12857 0.00001 0.00000 0.00345 0.00345 3.13202 D50 -0.02216 0.00003 0.00000 0.00480 0.00480 -0.01736 D51 -0.01378 0.00001 0.00000 0.00168 0.00168 -0.01210 D52 3.11868 0.00003 0.00000 0.00303 0.00303 3.12171 D53 -0.00252 0.00002 0.00000 0.00055 0.00055 -0.00197 D54 3.13829 0.00002 0.00000 0.00136 0.00136 3.13965 D55 -3.14050 0.00001 0.00000 -0.00081 -0.00081 -3.14131 D56 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D57 -0.00507 0.00000 0.00000 0.00116 0.00116 -0.00391 D58 3.14114 0.00001 0.00000 0.00125 0.00125 -3.14079 D59 3.13730 0.00000 0.00000 0.00036 0.00036 3.13766 D60 0.00032 0.00001 0.00000 0.00045 0.00045 0.00078 D61 0.00292 -0.00002 0.00000 -0.00139 -0.00139 0.00152 D62 -3.13137 -0.00001 0.00000 -0.00146 -0.00146 -3.13283 D63 3.13989 -0.00003 0.00000 -0.00149 -0.00149 3.13840 D64 0.00561 -0.00002 0.00000 -0.00156 -0.00156 0.00405 D65 0.00974 0.00003 0.00000 -0.00629 -0.00629 0.00345 D66 -3.12938 -0.00017 0.00000 -0.00673 -0.00673 -3.13611 D67 -3.12723 0.00003 0.00000 -0.00619 -0.00619 -3.13342 D68 0.01684 -0.00016 0.00000 -0.00663 -0.00663 0.01021 D69 0.00686 0.00002 0.00000 -0.00007 -0.00007 0.00678 D70 -3.12571 -0.00000 0.00000 -0.00141 -0.00141 -3.12712 D71 3.14104 0.00001 0.00000 -0.00001 -0.00001 3.14104 D72 0.00848 -0.00001 0.00000 -0.00134 -0.00134 0.00714 D73 -0.00816 -0.00000 0.00000 -0.00056 -0.00056 -0.00872 D74 3.13565 0.00000 0.00000 -0.00060 -0.00060 3.13505 D75 3.13548 -0.00001 0.00000 0.00027 0.00027 3.13575 D76 -0.00390 -0.00000 0.00000 0.00023 0.00023 -0.00367 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.179545 0.001800 NO RMS Displacement 0.017045 0.001200 NO Predicted change in Energy=-1.557402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038622 0.079254 -0.057275 2 8 0 -0.042424 0.119173 1.370468 3 6 0 1.150344 0.034910 2.024412 4 6 0 2.390930 -0.095572 1.395168 5 6 0 3.548541 -0.176381 2.161215 6 6 0 3.513521 -0.127626 3.558579 7 6 0 4.707801 -0.228460 4.401980 8 6 0 5.887343 -0.821752 3.991299 9 6 0 6.984279 -1.145891 4.833148 10 6 0 8.127506 -1.794964 4.281757 11 6 0 9.212315 -2.139652 5.047120 12 6 0 9.214891 -1.848635 6.422640 13 6 0 8.108538 -1.202709 7.002589 14 6 0 7.028690 -0.858832 6.229323 15 1 0 6.197318 -0.350630 6.699368 16 1 0 8.123349 -0.975962 8.059023 17 7 0 10.330661 -2.199783 7.220545 18 8 0 11.307035 -2.764832 6.685497 19 8 0 10.313843 -1.939254 8.441548 20 1 0 10.066989 -2.632843 4.606756 21 1 0 8.133488 -2.023174 3.222124 22 1 0 6.020770 -1.043991 2.938311 23 1 0 4.501813 -0.175888 5.460530 24 6 0 2.255179 0.012631 4.166029 25 6 0 1.092092 0.087811 3.420665 26 1 0 0.127168 0.189914 3.902346 27 1 0 2.193016 0.060641 5.247431 28 1 0 4.496066 -0.267991 1.645130 29 1 0 2.467344 -0.133031 0.317715 30 1 0 -1.080003 0.161961 -0.358532 31 1 0 0.528982 0.915180 -0.473279 32 1 0 0.373377 -0.863892 -0.424281 33 8 0 5.009171 1.931828 4.606907 34 1 0 5.937251 1.887452 4.869266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428306 0.000000 3 C 2.397713 1.362879 0.000000 4 C 2.835997 2.442937 1.397150 0.000000 5 C 4.225492 3.688856 2.411370 1.390475 0.000000 6 C 5.072960 4.182522 2.822179 2.437537 1.398653 7 C 6.519829 5.645844 4.286921 3.798219 2.523415 8 C 7.233244 6.551048 5.200161 4.414990 3.039031 9 C 8.645134 7.935054 6.581647 5.832815 4.459089 10 C 9.435334 8.881850 7.558097 6.642938 5.299380 11 C 10.796213 10.211280 8.880363 8.002893 6.652910 12 C 11.460085 10.728214 9.377050 8.655353 7.284483 13 C 10.856395 9.995316 8.644675 8.084551 6.729474 14 C 9.505168 8.635139 7.282514 6.742436 5.396914 15 H 9.204562 8.219019 6.890269 6.533619 5.257492 16 H 11.558786 10.612065 9.276917 8.834176 7.506820 17 N 12.871779 12.132676 10.782943 10.069858 8.699892 18 O 13.501027 12.859908 11.520531 10.705580 9.346841 19 O 13.545402 12.707855 11.359872 10.762118 9.397853 20 H 11.455655 10.965737 9.658777 8.699076 7.382754 21 H 9.053068 8.652388 7.377975 6.326957 5.055484 22 H 6.852112 6.369725 5.071517 4.056664 2.732863 23 H 7.150302 6.120928 4.804549 4.581424 3.434270 24 C 4.806481 3.620151 2.409914 2.776294 2.393280 25 C 3.657137 2.343377 1.398469 2.413141 2.773112 26 H 3.964635 2.538537 2.144191 3.389995 3.856359 27 H 5.755037 4.475651 3.387577 3.860505 3.379106 28 H 4.856146 4.563247 3.380748 2.126924 1.082839 29 H 2.542744 2.733282 2.162292 1.080808 2.137605 30 H 1.087231 2.016889 3.266345 3.897328 5.280816 31 H 1.092705 2.087950 2.720188 2.824812 4.153288 32 H 1.092685 2.088164 2.721694 2.823337 4.152002 33 O 7.118064 6.267285 5.015788 4.613112 3.543924 34 H 7.953077 7.150168 5.868524 5.345851 4.159192 6 7 8 9 10 6 C 0.000000 7 C 1.465536 0.000000 8 C 2.510794 1.382741 0.000000 9 C 3.835042 2.491974 1.420227 0.000000 10 C 4.959017 3.763345 2.459641 1.425586 0.000000 11 C 6.224167 4.935535 3.729216 2.448977 1.371642 12 C 6.608353 5.198258 4.247173 2.827713 2.401805 13 C 5.842190 4.390597 3.761210 2.444107 2.784610 14 C 4.474812 3.020443 2.512528 1.426071 2.424201 15 H 4.137276 2.740726 2.766167 2.175896 3.414172 16 H 6.498013 5.059515 4.644338 3.425292 3.865038 17 N 8.011068 6.591432 5.663044 4.243657 3.695166 18 O 8.801780 7.429503 6.356675 4.973770 4.102197 19 O 8.565615 7.118472 6.375534 4.973528 4.701570 20 H 7.093852 5.877405 4.596551 3.430071 2.137584 21 H 5.005037 4.043314 2.660867 2.164649 1.083945 22 H 2.740576 2.128687 1.084425 2.128178 2.609050 23 H 2.143937 1.079687 2.120253 2.738092 4.142047 24 C 1.404312 2.475712 3.730863 4.914428 6.145324 25 C 2.434903 3.759835 4.913996 6.183445 7.333714 26 H 3.418537 4.626756 5.849017 7.047747 8.251612 27 H 2.152068 2.668803 4.000567 4.958180 6.292374 28 H 2.155548 2.765252 2.783310 4.138282 4.740338 29 H 3.405542 4.659396 5.066157 6.466662 7.107255 30 H 6.043847 7.504237 8.272402 9.679703 10.494763 31 H 5.123554 6.522162 7.187588 8.606802 9.364444 32 H 5.125014 6.517960 7.064202 8.451278 9.118124 33 O 2.752691 2.190814 2.955057 3.663959 4.870186 34 H 3.413634 2.491382 2.848350 3.209165 4.324647 11 12 13 14 15 11 C 0.000000 12 C 1.405970 0.000000 13 C 2.433114 1.406264 0.000000 14 C 2.793979 2.407603 1.371956 0.000000 15 H 3.875658 3.380287 2.114413 1.081846 0.000000 16 H 3.407576 2.151922 1.080595 2.135369 2.439118 17 N 2.445013 1.415945 2.445300 3.699146 4.558016 18 O 2.731846 2.299039 3.573676 4.705865 5.651351 19 O 3.574307 2.300413 2.734314 4.105300 4.743912 20 H 1.080568 2.153715 3.408934 3.874416 4.955994 21 H 2.123216 3.382779 3.868553 3.408741 4.317104 22 H 3.979134 4.794832 4.571906 3.446875 3.828508 23 H 5.120166 5.092822 4.054722 2.728106 2.107128 24 C 7.335555 7.549449 6.617018 5.272858 4.700023 25 C 8.575836 8.873643 7.982865 6.635351 6.083211 26 H 9.448666 9.648537 8.674859 7.358376 6.705389 27 H 7.358802 7.371104 6.298416 5.019292 4.279218 28 H 6.108982 6.898576 6.528861 5.270494 5.333518 29 H 8.478704 9.259740 8.812197 7.501984 7.394968 30 H 11.851173 12.490461 11.852329 10.497274 10.150670 31 H 10.733456 11.429671 10.854664 9.503589 9.229256 32 H 10.473329 11.225970 10.728742 9.410827 9.215644 33 O 5.868318 5.939433 5.017040 3.807687 3.316580 34 H 5.193769 5.207134 4.337586 3.253163 2.902743 16 17 18 19 20 16 H 0.000000 17 N 2.659512 0.000000 18 O 3.901600 1.248545 0.000000 19 O 2.423329 1.248602 2.179845 0.000000 20 H 4.294315 2.662510 2.424108 3.904822 0.000000 21 H 4.948974 4.565756 4.755671 5.657153 2.455062 22 H 5.535988 6.184541 6.704274 7.036874 4.656184 23 H 4.528554 6.416328 7.383374 6.765768 6.143024 24 C 7.111127 8.912813 9.797862 9.329093 8.259367 25 C 8.490262 10.248089 11.096926 10.693875 9.452912 26 H 9.087142 10.992377 11.893943 11.353681 10.356843 27 H 6.644430 8.673175 9.649699 8.952643 8.346543 28 H 7.402461 8.298167 8.833392 9.101152 6.737874 29 H 9.624384 10.665471 11.207816 11.437948 9.077419 30 H 12.524048 13.900485 14.547274 14.549098 12.518804 31 H 11.578040 12.844097 13.452025 13.541250 11.374041 32 H 11.490912 12.624400 13.179810 13.363091 11.063753 33 O 5.483654 7.226311 8.126638 7.604558 6.813057 34 H 4.811727 6.444847 7.333282 6.823448 6.128354 21 22 23 24 25 21 H 0.000000 22 H 2.345832 0.000000 23 H 4.648869 3.069597 0.000000 24 C 6.292056 4.099197 2.599738 0.000000 25 C 7.353702 5.079912 3.982058 1.383471 0.000000 26 H 8.334364 6.098068 4.658248 2.151602 1.083292 27 H 6.613120 4.604775 2.330645 1.084250 2.133036 28 H 4.335714 2.144578 3.816517 3.384562 3.855666 29 H 6.641793 4.508237 5.530773 3.856910 3.401233 30 H 10.123454 7.921141 8.070459 5.622935 4.359567 31 H 8.950890 6.755518 7.223843 5.031653 4.020502 32 H 8.652140 6.575143 7.221381 5.037898 4.025655 33 O 5.226952 3.558518 2.329925 3.385582 4.488995 34 H 4.778026 3.511256 2.582139 4.191318 5.367747 26 27 28 29 30 26 H 0.000000 27 H 2.468540 0.000000 28 H 4.938823 4.288195 0.000000 29 H 4.293053 4.941139 2.428159 0.000000 30 H 4.428671 6.492283 5.940712 3.623259 0.000000 31 H 4.453489 6.018784 4.650301 2.341296 1.780263 32 H 4.459913 6.027782 4.651250 2.338678 1.780171 33 O 5.231121 3.441270 3.724863 5.396452 8.053946 34 H 6.129733 4.183245 4.137390 6.069531 8.919026 31 32 33 34 31 H 0.000000 32 H 1.786535 0.000000 33 O 6.849376 7.390500 0.000000 34 H 7.664037 8.157709 0.965470 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.981787 1.196010 -0.088688 2 8 0 -6.288027 0.027162 -0.527494 3 6 0 -4.940378 -0.037318 -0.334820 4 6 0 -4.176611 0.969330 0.261291 5 6 0 -2.803991 0.800610 0.405741 6 6 0 -2.153429 -0.359049 -0.028067 7 6 0 -0.707482 -0.567472 0.088523 8 6 0 0.208704 0.462917 0.192807 9 6 0 1.618010 0.328045 0.080070 10 6 0 2.445598 1.485441 0.168560 11 6 0 3.811146 1.417625 0.058648 12 6 0 4.432409 0.173075 -0.145997 13 6 0 3.650716 -0.992764 -0.231746 14 6 0 2.285622 -0.916453 -0.117919 15 1 0 1.710397 -1.830970 -0.174179 16 1 0 4.138026 -1.945624 -0.380984 17 7 0 5.841514 0.093106 -0.259695 18 8 0 6.518859 1.138282 -0.172088 19 8 0 6.376401 -1.019440 -0.447166 20 1 0 4.417595 2.309327 0.127311 21 1 0 1.974569 2.448917 0.325981 22 1 0 -0.152670 1.463210 0.404471 23 1 0 -0.369435 -1.516808 -0.299045 24 6 0 -2.944981 -1.359108 -0.615791 25 6 0 -4.310843 -1.206270 -0.774081 26 1 0 -4.908850 -1.983303 -1.234653 27 1 0 -2.473259 -2.273847 -0.956859 28 1 0 -2.239845 1.594159 0.879621 29 1 0 -4.636540 1.880886 0.615803 30 1 0 -8.027071 1.031011 -0.338141 31 1 0 -6.881403 1.331742 0.990897 32 1 0 -6.619552 2.087320 -0.606678 33 8 0 -0.799900 -1.657943 1.986416 34 1 0 0.122550 -1.519985 2.235789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3022638 0.0988253 0.0953440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.5621037135 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.92D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001770 -0.000057 -0.000011 Ang= 0.20 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= 22539243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2458 1685. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2562 2143. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952583583 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.000052611 0.000009799 -0.000039536 2 8 -0.000007729 0.000020766 -0.000014372 3 6 0.000000408 -0.000044634 0.000000521 4 6 0.000035363 0.000014643 -0.000015695 5 6 0.000020940 -0.000016376 0.000015772 6 6 0.000000277 -0.000072078 0.000033397 7 6 0.000123716 0.000262380 -0.000094861 8 6 -0.000146795 -0.000209711 0.000011498 9 6 0.000140055 0.000040763 0.000039125 10 6 -0.000085835 -0.000012038 0.000008312 11 6 0.000053385 0.000023140 0.000001649 12 6 -0.000134189 0.000083289 -0.000055303 13 6 0.000093411 -0.000014512 0.000001357 14 6 -0.000044855 -0.000017951 -0.000023085 15 1 0.000014890 -0.000017927 0.000005507 16 1 0.000005523 -0.000005724 0.000025273 17 7 0.000046695 -0.000237988 0.000079188 18 8 0.000002101 0.000065138 0.000113276 19 8 0.000023227 0.000075286 -0.000137441 20 1 -0.000012744 0.000001378 0.000006048 21 1 -0.000011538 -0.000021144 0.000002252 22 1 0.000027735 0.000021856 -0.000014082 23 1 -0.000021827 -0.000078318 0.000033138 24 6 -0.000078375 -0.000040521 -0.000031824 25 6 0.000024436 0.000029305 0.000034600 26 1 0.000003496 0.000020632 0.000002562 27 1 0.000008656 0.000014345 -0.000005723 28 1 0.000011369 -0.000006553 -0.000004465 29 1 0.000008429 0.000005648 0.000036912 30 1 -0.000003375 0.000002563 -0.000002097 31 1 -0.000014699 -0.000010597 0.000002163 32 1 -0.000007586 -0.000005795 0.000002951 33 8 -0.000047597 0.000122680 0.000004998 34 1 0.000025640 -0.000001744 -0.000022013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262380 RMS 0.000062605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204782 RMS 0.000044815 Search for a saddle point. Step number 30 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 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 --- -0.01417 0.00051 0.00326 0.00614 0.00928 Eigenvalues --- 0.01342 0.01715 0.01748 0.01847 0.01911 Eigenvalues --- 0.01968 0.02000 0.02012 0.02054 0.02085 Eigenvalues --- 0.02142 0.02145 0.02151 0.02160 0.02172 Eigenvalues --- 0.02186 0.02193 0.02215 0.02234 0.02296 Eigenvalues --- 0.02326 0.02660 0.05262 0.07092 0.10063 Eigenvalues --- 0.10571 0.10603 0.11096 0.13582 0.15989 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16034 0.16050 Eigenvalues --- 0.16155 0.18210 0.19601 0.22004 0.22009 Eigenvalues --- 0.22094 0.22948 0.23011 0.24038 0.24074 Eigenvalues --- 0.25001 0.25006 0.25024 0.25237 0.30620 Eigenvalues --- 0.31201 0.33537 0.34440 0.34472 0.35104 Eigenvalues --- 0.35229 0.35449 0.35479 0.35497 0.35587 Eigenvalues --- 0.35649 0.35756 0.35804 0.35903 0.36068 Eigenvalues --- 0.36239 0.38513 0.39570 0.41533 0.42355 Eigenvalues --- 0.42549 0.42608 0.43191 0.43836 0.44869 Eigenvalues --- 0.45453 0.45764 0.46061 0.46621 0.47928 Eigenvalues --- 0.48597 0.51455 0.54002 0.54071 0.79746 Eigenvalues --- 0.80553 Eigenvectors required to have negative eigenvalues: R16 A25 D34 D33 D22 1 -0.85813 0.17967 -0.17619 0.15443 -0.15123 D26 D35 D25 D23 D32 1 0.14786 -0.13012 -0.12868 0.12530 0.10836 RFO step: Lambda0=1.212866760D-07 Lambda=-3.44222673D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396482 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69911 0.00004 0.00000 0.00008 0.00008 2.69919 R2 2.05457 0.00000 0.00000 0.00001 0.00001 2.05458 R3 2.06491 -0.00001 0.00000 -0.00004 -0.00004 2.06487 R4 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 R5 2.57547 0.00010 0.00000 0.00021 0.00021 2.57568 R6 2.64023 0.00006 0.00000 0.00010 0.00010 2.64033 R7 2.64272 0.00003 0.00000 0.00005 0.00005 2.64278 R8 2.62762 0.00003 0.00000 0.00009 0.00009 2.62771 R9 2.04243 -0.00004 0.00000 -0.00008 -0.00008 2.04235 R10 2.64307 -0.00000 0.00000 -0.00005 -0.00005 2.64302 R11 2.04627 0.00001 0.00000 0.00006 0.00006 2.04633 R12 2.76946 0.00003 0.00000 0.00019 0.00019 2.76965 R13 2.65376 0.00003 0.00000 0.00002 0.00002 2.65378 R14 2.61300 0.00006 0.00000 0.00030 0.00030 2.61330 R15 2.04031 0.00003 0.00000 0.00011 0.00011 2.04042 R16 4.14004 0.00011 0.00000 -0.00051 -0.00051 4.13953 R17 2.68384 0.00012 0.00000 0.00026 0.00026 2.68410 R18 2.04927 0.00001 0.00000 0.00007 0.00007 2.04934 R19 2.69397 -0.00003 0.00000 -0.00005 -0.00005 2.69392 R20 2.69488 -0.00000 0.00000 0.00002 0.00002 2.69490 R21 2.59203 0.00004 0.00000 0.00008 0.00008 2.59211 R22 2.04836 0.00000 0.00000 0.00001 0.00001 2.04837 R23 2.65690 -0.00001 0.00000 -0.00002 -0.00002 2.65688 R24 2.04198 -0.00001 0.00000 -0.00004 -0.00004 2.04194 R25 2.65745 -0.00006 0.00000 -0.00012 -0.00012 2.65733 R26 2.67575 0.00011 0.00000 0.00028 0.00028 2.67603 R27 2.59262 0.00004 0.00000 0.00006 0.00006 2.59268 R28 2.04203 0.00002 0.00000 0.00007 0.00007 2.04209 R29 2.04439 -0.00002 0.00000 -0.00007 -0.00007 2.04433 R30 2.35941 -0.00008 0.00000 -0.00007 -0.00007 2.35934 R31 2.35952 -0.00012 0.00000 -0.00013 -0.00013 2.35939 R32 2.61438 -0.00002 0.00000 -0.00002 -0.00002 2.61436 R33 2.04894 -0.00001 0.00000 -0.00000 -0.00000 2.04893 R34 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R35 1.82447 0.00002 0.00000 0.00002 0.00002 1.82449 A1 1.84658 0.00000 0.00000 0.00003 0.00003 1.84661 A2 1.93967 0.00000 0.00000 0.00002 0.00002 1.93969 A3 1.94000 0.00000 0.00000 -0.00000 -0.00000 1.93999 A4 1.91119 -0.00001 0.00000 -0.00006 -0.00006 1.91113 A5 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A6 1.91408 0.00000 0.00000 0.00002 0.00002 1.91410 A7 2.06642 0.00020 0.00000 0.00070 0.00070 2.06711 A8 2.17339 0.00011 0.00000 0.00038 0.00038 2.17377 A9 2.02670 -0.00007 0.00000 -0.00023 -0.00023 2.02646 A10 2.08310 -0.00004 0.00000 -0.00015 -0.00015 2.08295 A11 2.09040 0.00002 0.00000 0.00006 0.00006 2.09047 A12 2.11180 0.00000 0.00000 0.00003 0.00003 2.11183 A13 2.08098 -0.00002 0.00000 -0.00010 -0.00010 2.08089 A14 2.12651 0.00001 0.00000 0.00001 0.00001 2.12651 A15 2.06104 -0.00000 0.00000 0.00010 0.00010 2.06114 A16 2.09558 -0.00001 0.00000 -0.00012 -0.00012 2.09546 A17 2.15575 -0.00003 0.00000 -0.00024 -0.00024 2.15551 A18 2.04663 -0.00002 0.00000 -0.00003 -0.00003 2.04660 A19 2.08076 0.00005 0.00000 0.00027 0.00027 2.08102 A20 2.15766 -0.00005 0.00000 -0.00070 -0.00070 2.15696 A21 1.98821 0.00002 0.00000 -0.00004 -0.00004 1.98818 A22 1.66904 -0.00005 0.00000 0.00044 0.00044 1.66948 A23 2.06557 -0.00001 0.00000 -0.00023 -0.00023 2.06534 A24 1.91084 0.00013 0.00000 0.00128 0.00128 1.91212 A25 1.45707 0.00002 0.00000 0.00071 0.00071 1.45778 A26 2.19043 0.00011 0.00000 0.00053 0.00053 2.19096 A27 2.07292 -0.00004 0.00000 -0.00028 -0.00028 2.07264 A28 2.01947 -0.00007 0.00000 -0.00025 -0.00025 2.01922 A29 2.08752 -0.00006 0.00000 -0.00027 -0.00027 2.08725 A30 2.16330 0.00007 0.00000 0.00031 0.00031 2.16361 A31 2.03236 -0.00001 0.00000 -0.00004 -0.00004 2.03232 A32 2.13274 0.00002 0.00000 0.00008 0.00008 2.13282 A33 2.06962 -0.00001 0.00000 -0.00005 -0.00005 2.06956 A34 2.08083 -0.00001 0.00000 -0.00003 -0.00003 2.08080 A35 2.08902 -0.00002 0.00000 -0.00008 -0.00008 2.08894 A36 2.10929 0.00001 0.00000 0.00003 0.00003 2.10932 A37 2.08487 0.00001 0.00000 0.00006 0.00006 2.08493 A38 2.09105 0.00001 0.00000 0.00003 0.00003 2.09109 A39 2.09604 0.00009 0.00000 0.00037 0.00037 2.09641 A40 2.09608 -0.00011 0.00000 -0.00041 -0.00041 2.09568 A41 2.09661 0.00001 0.00000 0.00004 0.00004 2.09665 A42 2.08149 -0.00002 0.00000 -0.00008 -0.00008 2.08141 A43 2.10507 0.00001 0.00000 0.00004 0.00004 2.10511 A44 2.12453 -0.00001 0.00000 -0.00003 -0.00003 2.12450 A45 2.08978 0.00002 0.00000 0.00009 0.00009 2.08987 A46 2.06885 -0.00001 0.00000 -0.00006 -0.00006 2.06879 A47 2.07942 0.00017 0.00000 0.00066 0.00066 2.08008 A48 2.08139 -0.00011 0.00000 -0.00043 -0.00043 2.08097 A49 2.12237 -0.00006 0.00000 -0.00023 -0.00023 2.12214 A50 2.12433 0.00002 0.00000 0.00003 0.00003 2.12435 A51 2.07970 -0.00002 0.00000 -0.00002 -0.00002 2.07968 A52 2.07915 -0.00001 0.00000 -0.00000 -0.00000 2.07915 A53 2.09536 0.00002 0.00000 0.00009 0.00009 2.09545 A54 2.07671 -0.00001 0.00000 -0.00004 -0.00004 2.07667 A55 2.11111 -0.00001 0.00000 -0.00005 -0.00005 2.11106 A56 1.68336 -0.00001 0.00000 -0.00037 -0.00037 1.68299 D1 -3.14001 0.00000 0.00000 -0.00032 -0.00032 -3.14033 D2 -1.06698 -0.00001 0.00000 -0.00037 -0.00037 -1.06735 D3 1.07011 0.00000 0.00000 -0.00033 -0.00033 1.06978 D4 -0.00565 0.00001 0.00000 0.00007 0.00007 -0.00558 D5 3.13431 -0.00001 0.00000 -0.00038 -0.00038 3.13393 D6 -3.13885 -0.00001 0.00000 -0.00043 -0.00043 -3.13927 D7 0.00490 -0.00000 0.00000 -0.00011 -0.00011 0.00479 D8 0.00443 0.00000 0.00000 0.00003 0.00003 0.00446 D9 -3.13501 0.00001 0.00000 0.00035 0.00035 -3.13466 D10 -3.13884 0.00001 0.00000 0.00050 0.00050 -3.13834 D11 0.00062 0.00000 0.00000 0.00005 0.00005 0.00067 D12 0.00121 -0.00000 0.00000 0.00008 0.00008 0.00128 D13 3.14067 -0.00001 0.00000 -0.00038 -0.00038 3.14029 D14 -0.00279 -0.00001 0.00000 -0.00058 -0.00058 -0.00337 D15 -3.13209 0.00001 0.00000 0.00052 0.00052 -3.13157 D16 3.13669 -0.00001 0.00000 -0.00089 -0.00089 3.13579 D17 0.00739 -0.00000 0.00000 0.00020 0.00020 0.00759 D18 3.12596 0.00002 0.00000 0.00110 0.00110 3.12705 D19 -0.00436 0.00001 0.00000 0.00097 0.00097 -0.00338 D20 -0.02817 0.00001 0.00000 -0.00002 -0.00002 -0.02819 D21 3.12470 -0.00000 0.00000 -0.00014 -0.00014 3.12456 D22 -0.40233 -0.00009 0.00000 -0.00465 -0.00465 -0.40697 D23 -3.13797 0.00002 0.00000 -0.00201 -0.00201 -3.13998 D24 1.65553 0.00002 0.00000 -0.00297 -0.00297 1.65256 D25 2.72778 -0.00008 0.00000 -0.00452 -0.00452 2.72326 D26 -0.00787 0.00003 0.00000 -0.00188 -0.00188 -0.00975 D27 -1.49755 0.00003 0.00000 -0.00285 -0.00285 -1.50039 D28 0.01014 -0.00001 0.00000 -0.00086 -0.00086 0.00929 D29 -3.13432 0.00000 0.00000 0.00008 0.00008 -3.13424 D30 -3.12067 -0.00002 0.00000 -0.00098 -0.00098 -3.12165 D31 0.01805 -0.00000 0.00000 -0.00004 -0.00004 0.01801 D32 -2.94373 0.00004 0.00000 0.00269 0.00269 -2.94105 D33 0.22833 0.00006 0.00000 0.00272 0.00272 0.23104 D34 -0.22478 -0.00006 0.00000 -0.00003 -0.00003 -0.22481 D35 2.94728 -0.00004 0.00000 0.00000 0.00000 2.94728 D36 1.40015 0.00003 0.00000 0.00145 0.00145 1.40159 D37 -1.71098 0.00005 0.00000 0.00148 0.00148 -1.70950 D38 -2.80041 0.00003 0.00000 0.01586 0.01586 -2.78454 D39 -0.55435 0.00000 0.00000 0.01583 0.01583 -0.53852 D40 1.50182 0.00000 0.00000 0.01590 0.01590 1.51772 D41 3.10842 0.00000 0.00000 -0.00038 -0.00038 3.10804 D42 -0.03577 0.00002 0.00000 0.00055 0.00055 -0.03522 D43 -0.06281 -0.00001 0.00000 -0.00041 -0.00041 -0.06322 D44 3.07618 0.00001 0.00000 0.00052 0.00052 3.07670 D45 -3.13431 -0.00000 0.00000 0.00047 0.00047 -3.13384 D46 0.00505 0.00000 0.00000 0.00062 0.00062 0.00567 D47 0.00969 -0.00002 0.00000 -0.00039 -0.00039 0.00930 D48 -3.13414 -0.00001 0.00000 -0.00024 -0.00024 -3.13438 D49 3.13202 -0.00000 0.00000 -0.00013 -0.00013 3.13189 D50 -0.01736 0.00000 0.00000 0.00016 0.00016 -0.01719 D51 -0.01210 0.00002 0.00000 0.00077 0.00077 -0.01133 D52 3.12171 0.00002 0.00000 0.00106 0.00106 3.12277 D53 -0.00197 0.00001 0.00000 0.00001 0.00001 -0.00195 D54 3.13965 0.00001 0.00000 0.00005 0.00005 3.13970 D55 -3.14131 0.00001 0.00000 -0.00014 -0.00014 -3.14145 D56 0.00031 0.00000 0.00000 -0.00011 -0.00011 0.00020 D57 -0.00391 -0.00001 0.00000 0.00002 0.00002 -0.00389 D58 -3.14079 -0.00001 0.00000 -0.00009 -0.00009 -3.14088 D59 3.13766 0.00000 0.00000 -0.00001 -0.00001 3.13764 D60 0.00078 0.00000 0.00000 -0.00012 -0.00012 0.00065 D61 0.00152 0.00000 0.00000 0.00035 0.00035 0.00188 D62 -3.13283 -0.00001 0.00000 -0.00054 -0.00054 -3.13337 D63 3.13840 0.00000 0.00000 0.00046 0.00046 3.13887 D64 0.00405 -0.00001 0.00000 -0.00043 -0.00043 0.00362 D65 0.00345 0.00005 0.00000 -0.00464 -0.00464 -0.00119 D66 -3.13611 -0.00010 0.00000 -0.00558 -0.00558 3.14149 D67 -3.13342 0.00005 0.00000 -0.00475 -0.00475 -3.13817 D68 0.01021 -0.00010 0.00000 -0.00569 -0.00569 0.00451 D69 0.00678 -0.00001 0.00000 -0.00077 -0.00077 0.00602 D70 -3.12712 -0.00001 0.00000 -0.00105 -0.00105 -3.12817 D71 3.14104 0.00000 0.00000 0.00014 0.00014 3.14117 D72 0.00714 0.00000 0.00000 -0.00015 -0.00015 0.00699 D73 -0.00872 0.00001 0.00000 0.00035 0.00035 -0.00837 D74 3.13505 0.00001 0.00000 0.00081 0.00081 3.13586 D75 3.13575 -0.00001 0.00000 -0.00058 -0.00058 3.13516 D76 -0.00367 -0.00000 0.00000 -0.00012 -0.00012 -0.00380 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.030608 0.001800 NO RMS Displacement 0.003967 0.001200 NO Predicted change in Energy=-1.660433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039268 0.078751 -0.057411 2 8 0 -0.042340 0.115791 1.370452 3 6 0 1.150608 0.032591 2.024441 4 6 0 2.391822 -0.094151 1.395554 5 6 0 3.549333 -0.173643 2.161974 6 6 0 3.513704 -0.126527 3.559352 7 6 0 4.708277 -0.224761 4.402814 8 6 0 5.887641 -0.819060 3.992550 9 6 0 6.984544 -1.144195 4.834290 10 6 0 8.126764 -1.794592 4.282442 11 6 0 9.211417 -2.140925 5.047361 12 6 0 9.214728 -1.850275 6.422946 13 6 0 8.109419 -1.203133 7.003376 14 6 0 7.029549 -0.858013 6.230636 15 1 0 6.198617 -0.349778 6.701343 16 1 0 8.124702 -0.977177 8.060008 17 7 0 10.330087 -2.202994 7.220996 18 8 0 11.304026 -2.773761 6.687669 19 8 0 10.315540 -1.936956 8.440770 20 1 0 10.065313 -2.635061 4.606590 21 1 0 8.132176 -2.022392 3.222712 22 1 0 6.020978 -1.041424 2.939538 23 1 0 4.502182 -0.172012 5.461392 24 6 0 2.254737 0.009469 4.166497 25 6 0 1.091791 0.083152 3.420784 26 1 0 0.126500 0.182709 3.902266 27 1 0 2.192074 0.056185 5.247924 28 1 0 4.497387 -0.261848 1.646205 29 1 0 2.468885 -0.129424 0.318116 30 1 0 -1.081005 0.159699 -0.357939 31 1 0 0.526142 0.916799 -0.472070 32 1 0 0.374671 -0.862719 -0.426548 33 8 0 5.007681 1.935745 4.605426 34 1 0 5.939879 1.892936 4.853068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428347 0.000000 3 C 2.398342 1.362992 0.000000 4 C 2.837463 2.443327 1.397202 0.000000 5 C 4.226988 3.689226 2.411499 1.390522 0.000000 6 C 5.074123 4.182755 2.822320 2.437558 1.398626 7 C 6.521112 5.646198 4.287178 3.798241 2.523317 8 C 7.234397 6.550879 5.199831 4.414820 3.038957 9 C 8.646287 7.934912 6.581405 5.832718 4.459139 10 C 9.435455 8.880513 7.556713 6.641926 5.298749 11 C 10.796334 10.210017 8.879125 8.001991 6.652432 12 C 11.460917 10.727834 9.376677 8.655097 7.284483 13 C 10.858132 9.996027 8.645337 8.085075 6.730038 14 C 9.507115 8.636046 7.283351 6.743146 5.397618 15 H 9.207367 8.220991 6.892171 6.535169 5.258860 16 H 11.561050 10.613449 9.278237 8.835191 7.507761 17 N 12.872649 12.132307 10.782619 10.069710 8.700035 18 O 13.501972 12.859328 11.520122 10.705801 9.347609 19 O 13.546372 12.707826 11.359770 10.761799 9.397559 20 H 11.455140 10.963777 9.656905 8.697669 7.381918 21 H 9.052431 8.650168 7.375710 6.325211 5.054255 22 H 6.852961 6.369065 5.070642 4.056105 2.732522 23 H 7.151562 6.121380 4.804950 4.581564 3.434252 24 C 4.807147 3.620184 2.409988 2.776266 2.393245 25 C 3.657480 2.343327 1.398496 2.413105 2.773096 26 H 3.964508 2.538319 2.144192 3.389976 3.856344 27 H 5.755516 4.475594 3.387632 3.860473 3.379062 28 H 4.857937 4.563745 3.380930 2.127053 1.082869 29 H 2.544640 2.733824 2.162324 1.080766 2.137553 30 H 1.087238 2.016951 3.266801 3.898680 5.282150 31 H 1.092682 2.087983 2.721093 2.826800 4.155350 32 H 1.092691 2.088203 2.722316 2.824828 4.153763 33 O 7.117736 6.267375 5.016023 4.611559 3.542140 34 H 7.946967 7.146594 5.865078 5.337756 4.150597 6 7 8 9 10 6 C 0.000000 7 C 1.465634 0.000000 8 C 2.510546 1.382898 0.000000 9 C 3.835081 2.492574 1.420364 0.000000 10 C 4.958389 3.763630 2.459547 1.425559 0.000000 11 C 6.223818 4.936132 3.729268 2.449047 1.371685 12 C 6.608567 5.199167 4.247321 2.827737 2.401775 13 C 5.843029 4.391800 3.761500 2.444125 2.784530 14 C 4.475712 3.021630 2.512866 1.426081 2.424154 15 H 4.138926 2.742258 2.766675 2.175929 3.414136 16 H 6.499294 5.060944 4.644744 3.425362 3.864993 17 N 8.011394 6.592443 5.663344 4.243828 3.695474 18 O 8.802462 7.431142 6.357810 4.974779 4.103521 19 O 8.565680 7.118856 6.375158 4.972997 4.701351 20 H 7.093168 5.877831 4.596503 3.430111 2.137622 21 H 5.003790 4.043168 2.660563 2.164595 1.083950 22 H 2.740005 2.128685 1.084463 2.128170 2.608637 23 H 2.144042 1.079743 2.120297 2.738707 4.142497 24 C 1.404321 2.475998 3.730242 4.914057 6.144003 25 C 2.434918 3.760074 4.913357 6.182954 7.332068 26 H 3.418533 4.627014 5.848285 7.047135 8.249756 27 H 2.152061 2.669161 3.999904 4.957800 6.291111 28 H 2.155476 2.764913 2.783636 4.138644 4.740404 29 H 3.405475 4.659262 5.066059 6.466588 7.106353 30 H 6.044704 7.505223 8.273256 9.680520 10.494542 31 H 5.125077 6.523642 7.189695 8.609072 9.366242 32 H 5.126686 6.519959 7.065634 8.452578 9.118000 33 O 2.753036 2.190544 2.956163 3.666934 4.873235 34 H 3.411490 2.490827 2.845724 3.211829 4.325037 11 12 13 14 15 11 C 0.000000 12 C 1.405960 0.000000 13 C 2.433074 1.406200 0.000000 14 C 2.794021 2.407608 1.371989 0.000000 15 H 3.875672 3.380225 2.114380 1.081812 0.000000 16 H 3.407536 2.151843 1.080630 2.135453 2.439140 17 N 2.445397 1.416093 2.445086 3.699100 4.557795 18 O 2.733149 2.299580 3.573801 4.706392 5.651644 19 O 3.574341 2.300198 2.733417 4.104455 4.742763 20 H 1.080549 2.153725 3.408888 3.874440 4.955991 21 H 2.123241 3.382756 3.868477 3.408690 4.317078 22 H 3.978784 4.794624 4.571927 3.447054 3.828983 23 H 5.121028 5.094040 4.056240 2.729453 2.108784 24 C 7.334542 7.549284 6.617823 5.273710 4.701988 25 C 8.574415 8.873174 7.983520 6.636115 6.085159 26 H 9.447023 9.647940 8.675508 7.359110 6.707383 27 H 7.357901 7.371089 6.299403 5.020224 4.281311 28 H 6.109081 6.898816 6.529324 5.271078 5.334448 29 H 8.477832 9.259410 8.812558 7.502559 7.396286 30 H 11.850911 12.490898 11.853699 10.498864 10.153124 31 H 10.735353 11.431950 10.857371 9.506342 9.232499 32 H 10.473088 11.226640 10.730610 9.413051 9.218909 33 O 5.872474 5.944458 5.022301 3.812393 3.321869 34 H 5.197379 5.215437 4.349296 3.263862 2.917676 16 17 18 19 20 16 H 0.000000 17 N 2.659001 0.000000 18 O 3.901170 1.248507 0.000000 19 O 2.421968 1.248533 2.179612 0.000000 20 H 4.294257 2.663064 2.425807 3.905240 0.000000 21 H 4.948935 4.566148 4.757217 5.657075 2.455096 22 H 5.536153 6.184542 6.705228 7.036249 4.655683 23 H 4.530314 6.417598 7.384980 6.766598 6.143754 24 C 7.112621 8.912701 9.797566 9.329229 8.257863 25 C 8.491674 10.247643 11.096136 10.693860 9.450868 26 H 9.088641 10.991758 11.892698 11.353746 10.354511 27 H 6.646182 8.673187 9.649308 8.953077 8.345179 28 H 7.403106 8.298598 8.834953 9.100715 6.737790 29 H 9.625167 10.665268 11.208186 11.437424 9.076064 30 H 12.525948 13.900921 14.547673 14.549725 12.517892 31 H 11.581089 12.846545 13.455292 13.543078 11.375600 32 H 11.493377 12.625038 13.180098 13.364288 11.062649 33 O 5.489542 7.231762 8.133828 7.607960 6.817031 34 H 4.826537 6.454274 7.342881 6.832722 6.130474 21 22 23 24 25 21 H 0.000000 22 H 2.345132 0.000000 23 H 4.648919 3.069587 0.000000 24 C 6.289950 4.098093 2.600134 0.000000 25 C 7.351161 5.078696 3.982456 1.383460 0.000000 26 H 8.331573 6.096738 4.658680 2.151563 1.083293 27 H 6.611111 4.603683 2.331147 1.084248 2.133023 28 H 4.335502 2.145175 3.816248 3.384518 3.855677 29 H 6.640246 4.507877 5.530768 3.856836 3.401195 30 H 10.122514 7.921756 8.071346 5.623190 4.359548 31 H 8.952208 6.757731 7.224983 5.032653 4.021099 32 H 8.651060 6.575960 7.223660 5.038991 4.026277 33 O 5.228883 3.558861 2.330418 3.388495 4.491065 34 H 4.774308 3.504090 2.588637 4.195128 5.369424 26 27 28 29 30 26 H 0.000000 27 H 2.468481 0.000000 28 H 4.938836 4.288123 0.000000 29 H 4.293055 4.941060 2.428204 0.000000 30 H 4.428086 6.492261 5.942454 3.625240 0.000000 31 H 4.453472 6.019494 4.652643 2.343764 1.780210 32 H 4.460173 6.028845 4.653401 2.340509 1.780180 33 O 5.233880 3.445750 3.721130 5.393647 8.053659 34 H 6.133864 4.192328 4.124058 6.058344 8.913559 31 32 33 34 31 H 0.000000 32 H 1.786534 0.000000 33 O 6.848606 7.390328 0.000000 34 H 7.656271 8.151045 0.965481 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982461 1.196270 -0.088299 2 8 0 -6.287357 0.029508 -0.530650 3 6 0 -4.939780 -0.035676 -0.336909 4 6 0 -4.176174 0.968389 0.263868 5 6 0 -2.803743 0.798540 0.409254 6 6 0 -2.153280 -0.360020 -0.027542 7 6 0 -0.707608 -0.569762 0.091301 8 6 0 0.208819 0.460591 0.195907 9 6 0 1.618267 0.326425 0.082367 10 6 0 2.445030 1.484365 0.171008 11 6 0 3.810583 1.417789 0.059876 12 6 0 4.432616 0.173880 -0.146254 13 6 0 3.651813 -0.992461 -0.232245 14 6 0 2.286686 -0.917329 -0.117628 15 1 0 1.712169 -1.832175 -0.175107 16 1 0 4.139813 -1.944746 -0.383139 17 7 0 5.841788 0.094556 -0.261415 18 8 0 6.519091 1.140125 -0.178861 19 8 0 6.376877 -1.018601 -0.444162 20 1 0 4.416351 2.309916 0.128734 21 1 0 1.973356 2.447323 0.329704 22 1 0 -0.152656 1.460666 0.408619 23 1 0 -0.369612 -1.518761 -0.297291 24 6 0 -2.944536 -1.357297 -0.620389 25 6 0 -4.310120 -1.203232 -0.779779 26 1 0 -4.907938 -1.978453 -1.243642 27 1 0 -2.472900 -2.271189 -0.963834 28 1 0 -2.239773 1.589812 0.887198 29 1 0 -4.636056 1.878673 0.621562 30 1 0 -8.027286 1.031698 -0.339980 31 1 0 -6.883852 1.327801 0.991947 32 1 0 -6.619929 2.089816 -0.602224 33 8 0 -0.803118 -1.661506 1.987998 34 1 0 0.115180 -1.511313 2.245535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006588 0.0988122 0.0953426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4621691334 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.97D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000506 0.000032 0.000001 Ang= -0.06 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= 22539243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2157 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2590 2131. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584421 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000028384 -0.000012978 0.000005142 2 8 0.000005323 0.000008571 0.000016399 3 6 -0.000013743 -0.000010507 -0.000011017 4 6 0.000000722 -0.000010871 0.000002427 5 6 -0.000011809 0.000054399 -0.000020205 6 6 0.000000426 -0.000062104 0.000019689 7 6 0.000110728 0.000077518 -0.000029339 8 6 -0.000101725 -0.000073801 0.000029947 9 6 0.000048957 0.000028208 0.000027397 10 6 -0.000025877 0.000001666 -0.000006402 11 6 0.000023716 -0.000020823 0.000043395 12 6 -0.000037801 0.000029254 -0.000056639 13 6 0.000012603 -0.000002670 0.000015532 14 6 -0.000018724 -0.000006954 -0.000041890 15 1 -0.000008179 0.000014017 -0.000001843 16 1 -0.000001856 0.000000081 -0.000010225 17 7 0.000072934 -0.000076808 0.000073006 18 8 -0.000076595 0.000049020 -0.000022768 19 8 0.000007079 0.000013090 -0.000020234 20 1 0.000006139 -0.000010423 -0.000002028 21 1 -0.000004283 -0.000016271 0.000005306 22 1 0.000014426 0.000001057 0.000009134 23 1 0.000000696 -0.000041166 0.000009257 24 6 0.000004737 0.000050835 -0.000016775 25 6 -0.000001770 0.000013187 -0.000004380 26 1 0.000002325 0.000004192 0.000002728 27 1 0.000002324 0.000000816 0.000001961 28 1 -0.000012643 -0.000011591 -0.000006958 29 1 -0.000010464 -0.000006562 -0.000011949 30 1 -0.000000870 -0.000000247 0.000010286 31 1 0.000005954 -0.000000805 0.000000633 32 1 -0.000003922 -0.000003043 0.000002844 33 8 -0.000020656 0.000037638 -0.000006613 34 1 0.000003443 -0.000015923 -0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110728 RMS 0.000030692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092097 RMS 0.000019202 Search for a saddle point. Step number 31 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 29 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 --- -0.01409 0.00008 0.00320 0.00606 0.00988 Eigenvalues --- 0.01348 0.01718 0.01745 0.01847 0.01910 Eigenvalues --- 0.01963 0.02002 0.02017 0.02058 0.02088 Eigenvalues --- 0.02144 0.02146 0.02149 0.02160 0.02173 Eigenvalues --- 0.02188 0.02194 0.02216 0.02258 0.02297 Eigenvalues --- 0.02334 0.02664 0.05224 0.07088 0.10063 Eigenvalues --- 0.10523 0.10603 0.11068 0.12144 0.15988 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16034 0.16050 Eigenvalues --- 0.16156 0.18190 0.19589 0.22004 0.22009 Eigenvalues --- 0.22098 0.22948 0.23012 0.24039 0.24075 Eigenvalues --- 0.25000 0.25005 0.25023 0.25258 0.30688 Eigenvalues --- 0.31335 0.33599 0.34440 0.34475 0.35104 Eigenvalues --- 0.35240 0.35449 0.35479 0.35499 0.35587 Eigenvalues --- 0.35651 0.35757 0.35805 0.35906 0.36084 Eigenvalues --- 0.36262 0.38514 0.39576 0.41535 0.42358 Eigenvalues --- 0.42559 0.42622 0.43196 0.43839 0.44871 Eigenvalues --- 0.45458 0.45766 0.46072 0.46620 0.47928 Eigenvalues --- 0.48597 0.51455 0.54003 0.54131 0.79746 Eigenvalues --- 0.80560 Eigenvectors required to have negative eigenvalues: R16 A25 D34 D33 D22 1 -0.85701 0.17739 -0.17514 0.15646 -0.15131 D26 D25 D35 D23 D32 1 0.14285 -0.12945 -0.12381 0.12099 0.10513 RFO step: Lambda0=1.641723736D-11 Lambda=-1.26950511D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768673 RMS(Int)= 0.00022623 Iteration 2 RMS(Cart)= 0.00022462 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69919 -0.00002 0.00000 -0.00016 -0.00016 2.69902 R2 2.05458 -0.00000 0.00000 -0.00003 -0.00003 2.05455 R3 2.06487 0.00000 0.00000 0.00004 0.00004 2.06491 R4 2.06489 -0.00000 0.00000 0.00001 0.00001 2.06490 R5 2.57568 -0.00005 0.00000 -0.00041 -0.00041 2.57527 R6 2.64033 -0.00002 0.00000 -0.00017 -0.00017 2.64016 R7 2.64278 -0.00001 0.00000 -0.00008 -0.00008 2.64269 R8 2.62771 -0.00001 0.00000 -0.00011 -0.00011 2.62759 R9 2.04235 0.00001 0.00000 0.00013 0.00013 2.04248 R10 2.64302 0.00003 0.00000 0.00023 0.00023 2.64325 R11 2.04633 -0.00001 0.00000 -0.00007 -0.00007 2.04625 R12 2.76965 0.00001 0.00000 0.00012 0.00012 2.76977 R13 2.65378 -0.00000 0.00000 0.00000 0.00000 2.65378 R14 2.61330 -0.00005 0.00000 -0.00057 -0.00057 2.61273 R15 2.04042 0.00001 0.00000 -0.00003 -0.00003 2.04039 R16 4.13953 0.00002 0.00000 0.00448 0.00448 4.14401 R17 2.68410 -0.00000 0.00000 0.00030 0.00030 2.68440 R18 2.04934 -0.00001 0.00000 -0.00007 -0.00007 2.04927 R19 2.69392 -0.00001 0.00000 -0.00024 -0.00024 2.69368 R20 2.69490 -0.00004 0.00000 -0.00043 -0.00043 2.69447 R21 2.59211 0.00001 0.00000 0.00013 0.00013 2.59224 R22 2.04837 -0.00000 0.00000 -0.00001 -0.00001 2.04836 R23 2.65688 -0.00003 0.00000 -0.00041 -0.00041 2.65647 R24 2.04194 0.00001 0.00000 0.00012 0.00012 2.04206 R25 2.65733 -0.00000 0.00000 -0.00002 -0.00002 2.65732 R26 2.67603 0.00002 0.00000 0.00046 0.00046 2.67649 R27 2.59268 0.00001 0.00000 0.00012 0.00012 2.59281 R28 2.04209 -0.00001 0.00000 -0.00014 -0.00014 2.04196 R29 2.04433 0.00001 0.00000 0.00007 0.00007 2.04440 R30 2.35934 -0.00007 0.00000 -0.00045 -0.00045 2.35889 R31 2.35939 -0.00002 0.00000 -0.00015 -0.00015 2.35924 R32 2.61436 -0.00001 0.00000 -0.00004 -0.00004 2.61432 R33 2.04893 0.00000 0.00000 0.00003 0.00003 2.04896 R34 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R35 1.82449 -0.00000 0.00000 -0.00015 -0.00015 1.82434 A1 1.84661 -0.00001 0.00000 -0.00033 -0.00033 1.84628 A2 1.93969 -0.00000 0.00000 -0.00010 -0.00010 1.93958 A3 1.93999 0.00000 0.00000 0.00017 0.00017 1.94017 A4 1.91113 0.00001 0.00000 0.00017 0.00017 1.91130 A5 1.91107 0.00000 0.00000 0.00001 0.00001 1.91107 A6 1.91410 0.00000 0.00000 0.00007 0.00007 1.91417 A7 2.06711 -0.00008 0.00000 -0.00123 -0.00123 2.06589 A8 2.17377 -0.00004 0.00000 -0.00053 -0.00053 2.17325 A9 2.02646 0.00002 0.00000 0.00037 0.00037 2.02684 A10 2.08295 0.00001 0.00000 0.00015 0.00015 2.08310 A11 2.09047 -0.00000 0.00000 -0.00005 -0.00005 2.09042 A12 2.11183 -0.00001 0.00000 -0.00020 -0.00020 2.11163 A13 2.08089 0.00001 0.00000 0.00025 0.00025 2.08113 A14 2.12651 0.00000 0.00000 0.00005 0.00005 2.12656 A15 2.06114 -0.00001 0.00000 -0.00028 -0.00028 2.06086 A16 2.09546 0.00001 0.00000 0.00026 0.00026 2.09572 A17 2.15551 0.00003 0.00000 0.00059 0.00059 2.15610 A18 2.04660 -0.00001 0.00000 -0.00017 -0.00017 2.04643 A19 2.08102 -0.00002 0.00000 -0.00040 -0.00040 2.08062 A20 2.15696 0.00001 0.00000 0.00032 0.00031 2.15727 A21 1.98818 0.00000 0.00000 0.00009 0.00009 1.98827 A22 1.66948 -0.00004 0.00000 0.00170 0.00170 1.67118 A23 2.06534 -0.00002 0.00000 -0.00060 -0.00060 2.06474 A24 1.91212 0.00005 0.00000 0.00088 0.00088 1.91299 A25 1.45778 0.00001 0.00000 -0.00249 -0.00249 1.45529 A26 2.19096 -0.00002 0.00000 -0.00008 -0.00008 2.19088 A27 2.07264 0.00002 0.00000 0.00041 0.00040 2.07304 A28 2.01922 -0.00001 0.00000 -0.00040 -0.00040 2.01882 A29 2.08725 0.00000 0.00000 -0.00011 -0.00011 2.08715 A30 2.16361 -0.00002 0.00000 -0.00026 -0.00026 2.16336 A31 2.03232 0.00002 0.00000 0.00036 0.00036 2.03268 A32 2.13282 -0.00001 0.00000 -0.00012 -0.00012 2.13270 A33 2.06956 0.00001 0.00000 0.00014 0.00014 2.06970 A34 2.08080 0.00000 0.00000 -0.00002 -0.00001 2.08078 A35 2.08894 -0.00001 0.00000 -0.00020 -0.00020 2.08874 A36 2.10932 0.00000 0.00000 0.00009 0.00009 2.10941 A37 2.08493 0.00000 0.00000 0.00011 0.00011 2.08503 A38 2.09109 0.00002 0.00000 0.00033 0.00033 2.09142 A39 2.09641 -0.00006 0.00000 -0.00102 -0.00102 2.09539 A40 2.09568 0.00004 0.00000 0.00070 0.00070 2.09637 A41 2.09665 -0.00001 0.00000 -0.00018 -0.00018 2.09647 A42 2.08141 0.00001 0.00000 0.00011 0.00011 2.08152 A43 2.10511 0.00000 0.00000 0.00006 0.00006 2.10517 A44 2.12450 -0.00001 0.00000 -0.00018 -0.00018 2.12432 A45 2.08987 -0.00000 0.00000 -0.00013 -0.00013 2.08974 A46 2.06879 0.00001 0.00000 0.00031 0.00031 2.06910 A47 2.08008 -0.00009 0.00000 -0.00138 -0.00138 2.07870 A48 2.08097 0.00005 0.00000 0.00083 0.00083 2.08180 A49 2.12214 0.00005 0.00000 0.00055 0.00055 2.12269 A50 2.12435 0.00001 0.00000 0.00012 0.00012 2.12447 A51 2.07968 -0.00001 0.00000 -0.00010 -0.00010 2.07958 A52 2.07915 -0.00000 0.00000 -0.00002 -0.00002 2.07913 A53 2.09545 -0.00001 0.00000 -0.00012 -0.00012 2.09533 A54 2.07667 0.00001 0.00000 0.00008 0.00008 2.07675 A55 2.11106 0.00000 0.00000 0.00004 0.00004 2.11110 A56 1.68299 -0.00003 0.00000 -0.00718 -0.00718 1.67581 D1 -3.14033 0.00000 0.00000 0.00111 0.00111 -3.13922 D2 -1.06735 0.00000 0.00000 0.00106 0.00106 -1.06628 D3 1.06978 0.00000 0.00000 0.00120 0.00120 1.07098 D4 -0.00558 0.00001 0.00000 0.00076 0.00076 -0.00482 D5 3.13393 0.00001 0.00000 0.00091 0.00091 3.13484 D6 -3.13927 0.00000 0.00000 0.00071 0.00071 -3.13856 D7 0.00479 0.00000 0.00000 0.00035 0.00035 0.00514 D8 0.00446 0.00000 0.00000 0.00056 0.00056 0.00502 D9 -3.13466 0.00000 0.00000 0.00020 0.00020 -3.13446 D10 -3.13834 -0.00000 0.00000 -0.00118 -0.00118 -3.13953 D11 0.00067 0.00000 0.00000 0.00008 0.00008 0.00074 D12 0.00128 -0.00001 0.00000 -0.00104 -0.00104 0.00024 D13 3.14029 0.00000 0.00000 0.00022 0.00022 3.14051 D14 -0.00337 0.00001 0.00000 0.00167 0.00167 -0.00170 D15 -3.13157 -0.00001 0.00000 -0.00121 -0.00121 -3.13278 D16 3.13579 0.00001 0.00000 0.00203 0.00203 3.13782 D17 0.00759 -0.00000 0.00000 -0.00085 -0.00085 0.00674 D18 3.12705 -0.00001 0.00000 -0.00210 -0.00210 3.12495 D19 -0.00338 -0.00002 0.00000 -0.00329 -0.00329 -0.00667 D20 -0.02819 0.00000 0.00000 0.00083 0.00083 -0.02736 D21 3.12456 -0.00000 0.00000 -0.00036 -0.00036 3.12420 D22 -0.40697 -0.00003 0.00000 -0.00191 -0.00191 -0.40888 D23 -3.13998 0.00001 0.00000 -0.00125 -0.00125 -3.14123 D24 1.65256 0.00001 0.00000 0.00074 0.00074 1.65330 D25 2.72326 -0.00002 0.00000 -0.00070 -0.00070 2.72256 D26 -0.00975 0.00001 0.00000 -0.00003 -0.00003 -0.00978 D27 -1.50039 0.00002 0.00000 0.00195 0.00195 -1.49845 D28 0.00929 0.00002 0.00000 0.00279 0.00279 0.01208 D29 -3.13424 0.00000 0.00000 0.00048 0.00048 -3.13376 D30 -3.12165 0.00001 0.00000 0.00165 0.00165 -3.12000 D31 0.01801 -0.00001 0.00000 -0.00066 -0.00066 0.01735 D32 -2.94105 -0.00001 0.00000 -0.00135 -0.00135 -2.94239 D33 0.23104 0.00001 0.00000 0.00169 0.00169 0.23273 D34 -0.22481 -0.00004 0.00000 -0.00187 -0.00187 -0.22668 D35 2.94728 -0.00002 0.00000 0.00116 0.00116 2.94844 D36 1.40159 -0.00001 0.00000 -0.00460 -0.00460 1.39699 D37 -1.70950 0.00001 0.00000 -0.00157 -0.00157 -1.71107 D38 -2.78454 -0.00000 0.00000 0.05634 0.05634 -2.72820 D39 -0.53852 0.00001 0.00000 0.05797 0.05797 -0.48055 D40 1.51772 -0.00001 0.00000 0.05654 0.05654 1.57426 D41 3.10804 0.00000 0.00000 0.00263 0.00263 3.11068 D42 -0.03522 0.00001 0.00000 0.00384 0.00384 -0.03138 D43 -0.06322 -0.00001 0.00000 -0.00030 -0.00030 -0.06352 D44 3.07670 -0.00001 0.00000 0.00090 0.00090 3.07760 D45 -3.13384 -0.00000 0.00000 -0.00070 -0.00070 -3.13454 D46 0.00567 -0.00000 0.00000 -0.00048 -0.00048 0.00519 D47 0.00930 -0.00001 0.00000 -0.00181 -0.00181 0.00749 D48 -3.13438 -0.00001 0.00000 -0.00159 -0.00159 -3.13597 D49 3.13189 0.00000 0.00000 0.00010 0.00010 3.13199 D50 -0.01719 -0.00000 0.00000 -0.00062 -0.00062 -0.01781 D51 -0.01133 0.00001 0.00000 0.00127 0.00127 -0.01005 D52 3.12277 0.00000 0.00000 0.00055 0.00055 3.12333 D53 -0.00195 0.00000 0.00000 0.00059 0.00059 -0.00136 D54 3.13970 0.00000 0.00000 0.00105 0.00105 3.14075 D55 -3.14145 0.00000 0.00000 0.00037 0.00037 -3.14108 D56 0.00020 0.00000 0.00000 0.00083 0.00083 0.00103 D57 -0.00389 0.00000 0.00000 0.00123 0.00123 -0.00266 D58 -3.14088 0.00000 0.00000 0.00072 0.00072 -3.14016 D59 3.13764 0.00000 0.00000 0.00078 0.00078 3.13843 D60 0.00065 0.00000 0.00000 0.00027 0.00027 0.00093 D61 0.00188 -0.00001 0.00000 -0.00176 -0.00176 0.00012 D62 -3.13337 -0.00000 0.00000 -0.00099 -0.00099 -3.13436 D63 3.13887 -0.00001 0.00000 -0.00126 -0.00126 3.13761 D64 0.00362 -0.00000 0.00000 -0.00049 -0.00049 0.00314 D65 -0.00119 0.00002 0.00000 0.00655 0.00655 0.00537 D66 3.14149 -0.00002 0.00000 0.00605 0.00605 -3.13564 D67 -3.13817 0.00002 0.00000 0.00605 0.00605 -3.13212 D68 0.00451 -0.00002 0.00000 0.00554 0.00554 0.01006 D69 0.00602 0.00000 0.00000 0.00047 0.00047 0.00648 D70 -3.12817 0.00000 0.00000 0.00118 0.00118 -3.12699 D71 3.14117 -0.00000 0.00000 -0.00031 -0.00031 3.14086 D72 0.00699 0.00000 0.00000 0.00040 0.00040 0.00738 D73 -0.00837 -0.00000 0.00000 -0.00069 -0.00069 -0.00905 D74 3.13586 -0.00001 0.00000 -0.00197 -0.00197 3.13389 D75 3.13516 0.00001 0.00000 0.00162 0.00162 3.13678 D76 -0.00380 0.00000 0.00000 0.00034 0.00034 -0.00346 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.081791 0.001800 NO RMS Displacement 0.007671 0.001200 NO Predicted change in Energy=-6.412082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037897 0.077309 -0.056086 2 8 0 -0.042863 0.115161 1.371665 3 6 0 1.149959 0.033861 2.025669 4 6 0 2.391046 -0.090644 1.396284 5 6 0 3.548845 -0.169234 2.162256 6 6 0 3.513462 -0.125364 3.559865 7 6 0 4.707765 -0.225280 4.403620 8 6 0 5.886624 -0.820138 3.993734 9 6 0 6.983490 -1.145246 4.835803 10 6 0 8.126665 -1.793432 4.283657 11 6 0 9.211613 -2.138893 5.048674 12 6 0 9.213480 -1.850045 6.424421 13 6 0 8.106197 -1.207011 7.005631 14 6 0 7.026330 -0.862215 6.232625 15 1 0 6.194023 -0.356137 6.703315 16 1 0 8.120185 -0.983307 8.062686 17 7 0 10.330168 -2.201579 7.221569 18 8 0 11.307193 -2.762626 6.684139 19 8 0 10.313708 -1.943970 8.443046 20 1 0 10.066873 -2.630558 4.607633 21 1 0 8.132870 -2.020094 3.223695 22 1 0 6.021409 -1.040682 2.940559 23 1 0 4.501461 -0.173751 5.462199 24 6 0 2.254614 0.010481 4.167293 25 6 0 1.091403 0.083816 3.422001 26 1 0 0.126089 0.181436 3.903838 27 1 0 2.192117 0.055182 5.248829 28 1 0 4.496591 -0.256846 1.645903 29 1 0 2.467545 -0.125190 0.318712 30 1 0 -1.079337 0.157845 -0.357691 31 1 0 0.527850 0.915341 -0.470379 32 1 0 0.376650 -0.864253 -0.424317 33 8 0 5.009064 1.936539 4.614886 34 1 0 5.953367 1.888531 4.809786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428261 0.000000 3 C 2.397206 1.362775 0.000000 4 C 2.835022 2.442718 1.397112 0.000000 5 C 4.224516 3.688669 2.411339 1.390463 0.000000 6 C 5.072309 4.182525 2.822278 2.437643 1.398745 7 C 6.519344 5.645982 4.287165 3.798603 2.523876 8 C 7.232316 6.550484 5.199864 4.415651 3.040263 9 C 8.644367 7.934640 6.581582 5.833782 4.460632 10 C 9.433616 8.880519 7.557244 6.643323 5.300453 11 C 10.794608 10.210117 8.879734 8.003463 6.654165 12 C 11.458606 10.727174 9.376486 8.655823 7.285553 13 C 10.855578 9.994843 8.644595 8.085419 6.730878 14 C 9.504414 8.634679 7.282387 6.743246 5.398243 15 H 9.204032 8.218720 6.890214 6.534348 5.258624 16 H 11.558273 10.611868 9.277082 8.835202 7.508325 17 N 12.870679 12.132124 10.782894 10.070733 8.701346 18 O 13.498405 12.857986 11.519161 10.705073 9.346929 19 O 13.545351 12.708383 11.360846 10.763840 9.400074 20 H 11.453785 10.964362 9.658003 8.699555 7.383948 21 H 9.050829 8.650546 7.376655 6.326987 5.056246 22 H 6.851640 6.369678 5.071754 4.057942 2.734730 23 H 7.149844 6.121015 4.804727 4.581749 3.434695 24 C 4.805934 3.620068 2.409847 2.776208 2.393221 25 C 3.656836 2.343378 1.398452 2.413097 2.773088 26 H 3.964685 2.538668 2.144203 3.389968 3.856337 27 H 5.754613 4.475615 3.387522 3.860432 3.379054 28 H 4.854895 4.562920 3.380633 2.126795 1.082829 29 H 2.541401 2.732879 2.162182 1.080836 2.137709 30 H 1.087221 2.016625 3.265814 3.896375 5.279885 31 H 1.092706 2.087853 2.719243 2.822753 4.151322 32 H 1.092695 2.088252 2.721590 2.823269 4.151654 33 O 7.123660 6.273585 5.021645 4.617672 3.547100 34 H 7.927955 7.135846 5.853532 5.315944 4.126202 6 7 8 9 10 6 C 0.000000 7 C 1.465697 0.000000 8 C 2.510548 1.382595 0.000000 9 C 3.835267 2.492397 1.420525 0.000000 10 C 4.958626 3.763292 2.459501 1.425433 0.000000 11 C 6.224129 4.935854 3.729285 2.448914 1.371753 12 C 6.608360 5.198554 4.246990 2.827244 2.401508 13 C 5.842643 4.391309 3.761342 2.443857 2.784501 14 C 4.475135 3.021041 2.512634 1.425852 2.424124 15 H 4.137626 2.741292 2.766156 2.175674 3.414040 16 H 6.498720 5.060433 4.644544 3.425066 3.864893 17 N 8.011632 6.592269 5.663249 4.243581 3.695042 18 O 8.801051 7.429087 6.355636 4.972592 4.100903 19 O 8.567155 7.120215 6.376398 4.973984 4.701737 20 H 7.093731 5.877672 4.596627 3.430083 2.137790 21 H 5.004193 4.042886 2.660541 2.164561 1.083943 22 H 2.740647 2.128635 1.084429 2.128023 2.608189 23 H 2.144146 1.079726 2.119642 2.738000 4.141791 24 C 1.404323 2.475760 3.729819 4.913744 6.143992 25 C 2.434981 3.759946 4.913059 6.182727 7.332218 26 H 3.418587 4.626765 5.847648 7.046459 8.249460 27 H 2.152010 2.668619 3.998853 4.956700 6.290294 28 H 2.155709 2.765970 2.786000 4.141181 4.743024 29 H 3.405732 4.659944 5.067429 6.468259 7.108408 30 H 6.043282 7.503827 8.271394 9.678823 10.492859 31 H 5.122481 6.521393 7.187256 8.606792 9.363776 32 H 5.124378 6.517348 7.062643 8.449742 9.115434 33 O 2.757053 2.192915 2.958920 3.666683 4.872560 34 H 3.401649 2.486903 2.829714 3.204003 4.307771 11 12 13 14 15 11 C 0.000000 12 C 1.405744 0.000000 13 C 2.433111 1.406191 0.000000 14 C 2.794120 2.407534 1.372055 0.000000 15 H 3.875811 3.380336 2.114661 1.081851 0.000000 16 H 3.407471 2.151845 1.080557 2.135488 2.439536 17 N 2.444702 1.416338 2.445781 3.699629 4.558722 18 O 2.730429 2.298672 3.573468 4.705446 5.651201 19 O 3.574125 2.300906 2.735394 4.106460 4.745491 20 H 1.080612 2.153648 3.408978 3.874602 4.956193 21 H 2.123287 3.382496 3.868443 3.408632 4.316902 22 H 3.978394 4.793922 4.571522 3.446653 3.828412 23 H 5.120383 5.093030 4.055111 2.728095 2.106751 24 C 7.334609 7.548643 6.616606 5.272236 4.699443 25 C 8.574632 8.872569 7.982228 6.634601 6.082541 26 H 9.446762 9.646809 8.673581 7.357022 6.704168 27 H 7.357130 7.369631 6.297287 5.017877 4.277846 28 H 6.111659 6.900837 6.531366 5.272955 5.335593 29 H 8.479976 9.260802 8.813604 7.503338 7.396156 30 H 11.849365 12.488826 11.851387 10.496410 10.150062 31 H 10.732941 11.429164 10.854789 9.503694 9.229521 32 H 10.470669 11.223483 10.726952 9.409204 9.214290 33 O 5.870156 5.940518 5.018944 3.810441 3.319944 34 H 5.185882 5.216544 4.363346 3.277548 2.946506 16 17 18 19 20 16 H 0.000000 17 N 2.660017 0.000000 18 O 3.901715 1.248271 0.000000 19 O 2.424683 1.248455 2.179671 0.000000 20 H 4.294231 2.661956 2.422336 3.904193 0.000000 21 H 4.948830 4.565528 4.754193 5.657161 2.455263 22 H 5.535733 6.183861 6.702164 7.036841 4.655387 23 H 4.529136 6.417266 7.383319 6.767669 6.143289 24 C 7.111022 8.912710 9.796623 9.330110 8.258353 25 C 8.489905 10.247660 11.095321 10.694565 9.451593 26 H 9.086155 10.991330 11.891789 11.353825 10.354797 27 H 6.643662 8.672518 9.648045 8.953205 8.344826 28 H 7.404949 8.300642 8.834424 9.104196 6.740504 29 H 9.625894 10.666849 11.207770 11.440063 9.078629 30 H 12.523426 13.899241 14.544506 14.548955 12.516695 31 H 11.578498 12.843936 13.450234 13.542076 11.373327 32 H 11.489375 12.622224 13.176143 13.361925 11.060777 33 O 5.485609 7.227238 8.125908 7.606077 6.814680 34 H 4.850145 6.457715 7.335524 6.848446 6.114243 21 22 23 24 25 21 H 0.000000 22 H 2.344714 0.000000 23 H 4.648335 3.069280 0.000000 24 C 6.290271 4.098606 2.599817 0.000000 25 C 7.351736 5.079492 3.982116 1.383437 0.000000 26 H 8.331739 6.097235 4.658168 2.151569 1.083294 27 H 6.610635 4.603532 2.330452 1.084262 2.133000 28 H 4.338317 2.148395 3.817204 3.384573 3.855630 29 H 6.642703 4.510228 5.531241 3.856854 3.401155 30 H 10.120994 7.920575 8.070092 5.622493 4.359320 31 H 8.949821 6.755717 7.222963 5.030754 4.019907 32 H 8.648868 6.573950 7.220937 5.037340 4.025404 33 O 5.229582 3.562591 2.330005 3.390728 4.494844 34 H 4.747975 3.475475 2.605125 4.197695 5.368579 26 27 28 29 30 26 H 0.000000 27 H 2.468483 0.000000 28 H 4.938790 4.288244 0.000000 29 H 4.292966 4.941097 2.428127 0.000000 30 H 4.428797 6.491996 5.939473 3.621878 0.000000 31 H 4.453516 6.018222 4.647965 2.338329 1.780323 32 H 4.459728 6.027094 4.650663 2.338835 1.780175 33 O 5.237310 3.446242 3.726718 5.400663 8.059709 34 H 6.139387 4.207247 4.090843 6.031233 8.897024 31 32 33 34 31 H 0.000000 32 H 1.786600 0.000000 33 O 6.854491 7.395760 0.000000 34 H 7.633052 8.128556 0.965401 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.980557 1.197420 -0.092207 2 8 0 -6.287314 0.028486 -0.531454 3 6 0 -4.940223 -0.037157 -0.336026 4 6 0 -4.177392 0.967812 0.264015 5 6 0 -2.805124 0.798369 0.410838 6 6 0 -2.153702 -0.359934 -0.025592 7 6 0 -0.707762 -0.568905 0.092117 8 6 0 0.208561 0.461496 0.193082 9 6 0 1.618128 0.326710 0.079746 10 6 0 2.445113 1.484397 0.167581 11 6 0 3.810778 1.417108 0.057404 12 6 0 4.432016 0.172852 -0.147552 13 6 0 3.650762 -0.993074 -0.234905 14 6 0 2.285579 -0.917240 -0.120623 15 1 0 1.710324 -1.831676 -0.177985 16 1 0 4.138324 -1.945499 -0.385821 17 7 0 5.841613 0.093826 -0.260714 18 8 0 6.517497 1.139367 -0.170130 19 8 0 6.377652 -1.017864 -0.448994 20 1 0 4.417069 2.308932 0.126564 21 1 0 1.973780 2.447715 0.325052 22 1 0 -0.152124 1.461926 0.405288 23 1 0 -0.369721 -1.518455 -0.295041 24 6 0 -2.944729 -1.358918 -0.615872 25 6 0 -4.310260 -1.205530 -0.776163 26 1 0 -4.907551 -1.981368 -1.239675 27 1 0 -2.472508 -2.272813 -0.958546 28 1 0 -2.241792 1.591004 0.887184 29 1 0 -4.637939 1.878632 0.619697 30 1 0 -8.025592 1.033351 -0.343275 31 1 0 -6.881431 1.331714 0.987675 32 1 0 -6.617053 2.089093 -0.608702 33 8 0 -0.797605 -1.662419 1.990809 34 1 0 0.105951 -1.462332 2.265674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001433 0.0988218 0.0953541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4864918773 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.00D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 -0.000023 -0.000018 Ang= 0.07 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= 22522800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 2155 1887. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2243 402. Error on total polarization charges = 0.02576 SCF Done: E(RB3LYP) = -935.952580778 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000149996 0.000042136 -0.000054846 2 8 -0.000024945 0.000004480 -0.000065001 3 6 0.000025955 0.000001006 0.000109529 4 6 0.000090473 0.000028468 -0.000008232 5 6 0.000008608 -0.000239756 0.000044943 6 6 0.000035147 0.000224602 -0.000008895 7 6 -0.000164737 -0.000183841 0.000034042 8 6 0.000037167 0.000200284 -0.000137009 9 6 0.000009664 -0.000143664 0.000040529 10 6 -0.000017729 0.000007308 0.000001409 11 6 0.000003972 0.000072638 -0.000113244 12 6 -0.000107475 0.000001321 0.000101440 13 6 0.000095041 -0.000039312 -0.000020658 14 6 0.000029014 0.000062900 0.000030703 15 1 0.000047189 -0.000019462 -0.000001164 16 1 0.000007531 0.000010729 0.000056787 17 7 -0.000016127 -0.000001373 -0.000030169 18 8 0.000163961 -0.000092504 0.000154975 19 8 -0.000067702 0.000041385 -0.000133045 20 1 -0.000059313 0.000006388 0.000023913 21 1 -0.000007593 -0.000002311 -0.000000767 22 1 -0.000034541 -0.000020136 -0.000044951 23 1 -0.000017161 0.000031778 -0.000025406 24 6 0.000008758 -0.000144392 0.000040793 25 6 -0.000012480 -0.000003391 -0.000017809 26 1 0.000004529 0.000038738 0.000000617 27 1 0.000001580 0.000039268 -0.000002831 28 1 0.000054319 0.000030905 0.000014265 29 1 0.000037041 0.000008817 0.000066644 30 1 -0.000002893 0.000005045 -0.000042841 31 1 -0.000030361 -0.000018191 -0.000014129 32 1 0.000002108 -0.000000351 0.000019267 33 8 0.000064034 0.000046472 -0.000064354 34 1 -0.000013037 0.000004015 0.000045493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239756 RMS 0.000071396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412931 RMS 0.000076495 Search for a saddle point. Step number 32 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 23 24 25 27 29 30 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 --- -0.01440 0.00048 0.00322 0.00621 0.01070 Eigenvalues --- 0.01349 0.01714 0.01746 0.01847 0.01894 Eigenvalues --- 0.01957 0.01987 0.02010 0.02057 0.02088 Eigenvalues --- 0.02144 0.02146 0.02149 0.02160 0.02174 Eigenvalues --- 0.02188 0.02195 0.02217 0.02265 0.02299 Eigenvalues --- 0.02328 0.02664 0.05173 0.07090 0.10063 Eigenvalues --- 0.10499 0.10603 0.11047 0.11781 0.15988 Eigenvalues --- 0.15994 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16035 0.16050 Eigenvalues --- 0.16159 0.18166 0.19578 0.22004 0.22009 Eigenvalues --- 0.22100 0.22948 0.23013 0.24038 0.24076 Eigenvalues --- 0.25001 0.25006 0.25024 0.25273 0.30728 Eigenvalues --- 0.31401 0.33661 0.34440 0.34478 0.35104 Eigenvalues --- 0.35256 0.35449 0.35479 0.35503 0.35587 Eigenvalues --- 0.35654 0.35757 0.35806 0.35910 0.36099 Eigenvalues --- 0.36289 0.38512 0.39582 0.41537 0.42363 Eigenvalues --- 0.42552 0.42636 0.43195 0.43841 0.44873 Eigenvalues --- 0.45455 0.45770 0.46084 0.46620 0.47929 Eigenvalues --- 0.48597 0.51452 0.54004 0.54202 0.79731 Eigenvalues --- 0.80557 Eigenvectors required to have negative eigenvalues: R16 A25 D34 D33 D22 1 -0.86083 0.17750 -0.16975 0.15209 -0.14649 D26 D25 D35 D23 D32 1 0.14435 -0.12749 -0.12730 0.12535 0.10963 RFO step: Lambda0=6.581108170D-07 Lambda=-1.06698110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00788721 RMS(Int)= 0.00024383 Iteration 2 RMS(Cart)= 0.00024218 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69902 0.00010 0.00000 0.00013 0.00013 2.69916 R2 2.05455 0.00001 0.00000 0.00002 0.00002 2.05458 R3 2.06491 -0.00002 0.00000 -0.00004 -0.00004 2.06488 R4 2.06490 -0.00001 0.00000 -0.00001 -0.00001 2.06489 R5 2.57527 0.00026 0.00000 0.00032 0.00032 2.57559 R6 2.64016 0.00014 0.00000 0.00013 0.00013 2.64029 R7 2.64269 0.00002 0.00000 0.00006 0.00006 2.64276 R8 2.62759 0.00002 0.00000 0.00009 0.00009 2.62768 R9 2.04248 -0.00006 0.00000 -0.00011 -0.00011 2.04238 R10 2.64325 -0.00008 0.00000 -0.00017 -0.00017 2.64308 R11 2.04625 0.00004 0.00000 0.00005 0.00005 2.04631 R12 2.76977 -0.00008 0.00000 -0.00010 -0.00010 2.76967 R13 2.65378 -0.00000 0.00000 0.00000 0.00000 2.65379 R14 2.61273 0.00006 0.00000 0.00044 0.00044 2.61316 R15 2.04039 -0.00002 0.00000 0.00005 0.00005 2.04044 R16 4.14401 0.00005 0.00000 -0.00385 -0.00385 4.14015 R17 2.68440 0.00015 0.00000 -0.00030 -0.00030 2.68410 R18 2.04927 0.00004 0.00000 0.00004 0.00004 2.04932 R19 2.69368 -0.00001 0.00000 0.00020 0.00020 2.69388 R20 2.69447 0.00005 0.00000 0.00034 0.00034 2.69481 R21 2.59224 0.00004 0.00000 -0.00012 -0.00012 2.59212 R22 2.04836 0.00000 0.00000 0.00001 0.00001 2.04837 R23 2.65647 0.00009 0.00000 0.00034 0.00034 2.65681 R24 2.04206 -0.00006 0.00000 -0.00009 -0.00009 2.04197 R25 2.65732 -0.00009 0.00000 0.00002 0.00002 2.65733 R26 2.67649 0.00007 0.00000 -0.00040 -0.00040 2.67609 R27 2.59281 0.00000 0.00000 -0.00010 -0.00010 2.59271 R28 2.04196 0.00006 0.00000 0.00010 0.00010 2.04206 R29 2.04440 -0.00005 0.00000 -0.00004 -0.00004 2.04436 R30 2.35889 0.00010 0.00000 0.00036 0.00036 2.35925 R31 2.35924 -0.00012 0.00000 0.00013 0.00013 2.35936 R32 2.61432 0.00004 0.00000 0.00003 0.00003 2.61434 R33 2.04896 -0.00000 0.00000 -0.00002 -0.00002 2.04894 R34 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R35 1.82434 -0.00001 0.00000 0.00015 0.00015 1.82449 A1 1.84628 0.00006 0.00000 0.00025 0.00025 1.84654 A2 1.93958 0.00003 0.00000 0.00008 0.00008 1.93967 A3 1.94017 -0.00004 0.00000 -0.00014 -0.00014 1.94002 A4 1.91130 -0.00004 0.00000 -0.00014 -0.00014 1.91116 A5 1.91107 -0.00001 0.00000 0.00000 0.00000 1.91108 A6 1.91417 -0.00000 0.00000 -0.00005 -0.00005 1.91412 A7 2.06589 0.00041 0.00000 0.00096 0.00096 2.06685 A8 2.17325 0.00019 0.00000 0.00041 0.00041 2.17366 A9 2.02684 -0.00011 0.00000 -0.00030 -0.00030 2.02654 A10 2.08310 -0.00008 0.00000 -0.00011 -0.00011 2.08299 A11 2.09042 0.00003 0.00000 0.00003 0.00003 2.09045 A12 2.11163 0.00003 0.00000 0.00015 0.00015 2.11178 A13 2.08113 -0.00006 0.00000 -0.00018 -0.00018 2.08095 A14 2.12656 -0.00000 0.00000 -0.00003 -0.00003 2.12652 A15 2.06086 0.00004 0.00000 0.00020 0.00020 2.06106 A16 2.09572 -0.00004 0.00000 -0.00019 -0.00019 2.09553 A17 2.15610 -0.00011 0.00000 -0.00047 -0.00047 2.15563 A18 2.04643 0.00003 0.00000 0.00012 0.00012 2.04655 A19 2.08062 0.00007 0.00000 0.00034 0.00034 2.08095 A20 2.15727 -0.00006 0.00000 -0.00019 -0.00019 2.15708 A21 1.98827 -0.00000 0.00000 -0.00016 -0.00015 1.98811 A22 1.67118 0.00006 0.00000 -0.00179 -0.00180 1.66938 A23 2.06474 0.00007 0.00000 0.00039 0.00039 2.06513 A24 1.91299 -0.00007 0.00000 -0.00054 -0.00054 1.91245 A25 1.45529 -0.00000 0.00000 0.00257 0.00257 1.45786 A26 2.19088 0.00006 0.00000 0.00002 0.00002 2.19090 A27 2.07304 -0.00006 0.00000 -0.00029 -0.00029 2.07275 A28 2.01882 0.00001 0.00000 0.00032 0.00032 2.01914 A29 2.08715 -0.00001 0.00000 0.00011 0.00011 2.08726 A30 2.16336 0.00006 0.00000 0.00018 0.00018 2.16353 A31 2.03268 -0.00005 0.00000 -0.00029 -0.00029 2.03239 A32 2.13270 0.00001 0.00000 0.00009 0.00009 2.13279 A33 2.06970 -0.00001 0.00000 -0.00011 -0.00011 2.06959 A34 2.08078 0.00000 0.00000 0.00002 0.00002 2.08080 A35 2.08874 0.00001 0.00000 0.00016 0.00016 2.08891 A36 2.10941 -0.00001 0.00000 -0.00007 -0.00007 2.10934 A37 2.08503 0.00000 0.00000 -0.00009 -0.00009 2.08494 A38 2.09142 -0.00003 0.00000 -0.00026 -0.00026 2.09115 A39 2.09539 0.00029 0.00000 0.00078 0.00078 2.09617 A40 2.09637 -0.00026 0.00000 -0.00052 -0.00052 2.09585 A41 2.09647 0.00003 0.00000 0.00013 0.00013 2.09661 A42 2.08152 -0.00002 0.00000 -0.00008 -0.00008 2.08144 A43 2.10517 -0.00001 0.00000 -0.00005 -0.00005 2.10512 A44 2.12432 0.00003 0.00000 0.00015 0.00015 2.12447 A45 2.08974 0.00001 0.00000 0.00011 0.00011 2.08985 A46 2.06910 -0.00004 0.00000 -0.00026 -0.00026 2.06884 A47 2.07870 0.00041 0.00000 0.00104 0.00104 2.07974 A48 2.08180 -0.00031 0.00000 -0.00062 -0.00062 2.08118 A49 2.12269 -0.00010 0.00000 -0.00042 -0.00042 2.12226 A50 2.12447 -0.00001 0.00000 -0.00008 -0.00008 2.12439 A51 2.07958 0.00001 0.00000 0.00007 0.00007 2.07965 A52 2.07913 0.00000 0.00000 0.00001 0.00001 2.07914 A53 2.09533 0.00003 0.00000 0.00008 0.00008 2.09541 A54 2.07675 -0.00002 0.00000 -0.00005 -0.00005 2.07670 A55 2.11110 -0.00002 0.00000 -0.00004 -0.00004 2.11107 A56 1.67581 0.00001 0.00000 0.00694 0.00694 1.68275 D1 -3.13922 -0.00001 0.00000 -0.00094 -0.00094 -3.14016 D2 -1.06628 -0.00000 0.00000 -0.00090 -0.00090 -1.06719 D3 1.07098 -0.00002 0.00000 -0.00101 -0.00101 1.06996 D4 -0.00482 -0.00001 0.00000 -0.00042 -0.00042 -0.00523 D5 3.13484 -0.00001 0.00000 -0.00056 -0.00056 3.13429 D6 -3.13856 -0.00001 0.00000 -0.00052 -0.00052 -3.13908 D7 0.00514 -0.00000 0.00000 -0.00024 -0.00024 0.00491 D8 0.00502 -0.00001 0.00000 -0.00037 -0.00037 0.00465 D9 -3.13446 0.00000 0.00000 -0.00009 -0.00009 -3.13455 D10 -3.13953 0.00002 0.00000 0.00085 0.00085 -3.13867 D11 0.00074 -0.00001 0.00000 -0.00009 -0.00009 0.00066 D12 0.00024 0.00002 0.00000 0.00072 0.00072 0.00096 D13 3.14051 -0.00001 0.00000 -0.00022 -0.00022 3.14029 D14 -0.00170 -0.00003 0.00000 -0.00123 -0.00123 -0.00293 D15 -3.13278 0.00003 0.00000 0.00090 0.00090 -3.13188 D16 3.13782 -0.00004 0.00000 -0.00151 -0.00151 3.13631 D17 0.00674 0.00002 0.00000 0.00062 0.00062 0.00737 D18 3.12495 0.00004 0.00000 0.00156 0.00156 3.12652 D19 -0.00667 0.00006 0.00000 0.00239 0.00239 -0.00429 D20 -0.02736 -0.00002 0.00000 -0.00061 -0.00061 -0.02796 D21 3.12420 0.00000 0.00000 0.00022 0.00022 3.12442 D22 -0.40888 0.00006 0.00000 0.00149 0.00149 -0.40740 D23 -3.14123 0.00002 0.00000 0.00127 0.00127 -3.13995 D24 1.65330 -0.00000 0.00000 -0.00075 -0.00075 1.65255 D25 2.72256 0.00004 0.00000 0.00065 0.00065 2.72320 D26 -0.00978 -0.00001 0.00000 0.00043 0.00043 -0.00935 D27 -1.49845 -0.00003 0.00000 -0.00159 -0.00159 -1.50004 D28 0.01208 -0.00006 0.00000 -0.00203 -0.00203 0.01005 D29 -3.13376 -0.00001 0.00000 -0.00031 -0.00031 -3.13407 D30 -3.12000 -0.00003 0.00000 -0.00123 -0.00123 -3.12123 D31 0.01735 0.00002 0.00000 0.00048 0.00048 0.01783 D32 -2.94239 0.00000 0.00000 0.00066 0.00066 -2.94173 D33 0.23273 -0.00003 0.00000 -0.00148 -0.00148 0.23125 D34 -0.22668 0.00003 0.00000 0.00075 0.00075 -0.22593 D35 2.94844 -0.00000 0.00000 -0.00139 -0.00139 2.94705 D36 1.39699 0.00002 0.00000 0.00368 0.00368 1.40068 D37 -1.71107 -0.00002 0.00000 0.00154 0.00154 -1.70952 D38 -2.72820 -0.00001 0.00000 -0.05866 -0.05866 -2.78686 D39 -0.48055 -0.00008 0.00000 -0.06007 -0.06007 -0.54062 D40 1.57426 -0.00001 0.00000 -0.05880 -0.05880 1.51545 D41 3.11068 -0.00003 0.00000 -0.00222 -0.00222 3.10846 D42 -0.03138 -0.00005 0.00000 -0.00331 -0.00331 -0.03469 D43 -0.06352 0.00000 0.00000 -0.00015 -0.00015 -0.06367 D44 3.07760 -0.00001 0.00000 -0.00124 -0.00124 3.07637 D45 -3.13454 0.00001 0.00000 0.00041 0.00041 -3.13413 D46 0.00519 -0.00000 0.00000 0.00025 0.00025 0.00544 D47 0.00749 0.00002 0.00000 0.00142 0.00142 0.00891 D48 -3.13597 0.00001 0.00000 0.00126 0.00126 -3.13471 D49 3.13199 -0.00001 0.00000 0.00015 0.00015 3.13214 D50 -0.01781 0.00001 0.00000 0.00066 0.00066 -0.01715 D51 -0.01005 -0.00002 0.00000 -0.00091 -0.00091 -0.01096 D52 3.12333 -0.00001 0.00000 -0.00040 -0.00040 3.12293 D53 -0.00136 0.00000 0.00000 -0.00054 -0.00054 -0.00190 D54 3.14075 -0.00002 0.00000 -0.00082 -0.00082 3.13992 D55 -3.14108 0.00001 0.00000 -0.00037 -0.00037 -3.14145 D56 0.00103 -0.00001 0.00000 -0.00066 -0.00066 0.00037 D57 -0.00266 -0.00003 0.00000 -0.00090 -0.00090 -0.00355 D58 -3.14016 -0.00002 0.00000 -0.00048 -0.00048 -3.14063 D59 3.13843 -0.00001 0.00000 -0.00062 -0.00062 3.13781 D60 0.00093 0.00000 0.00000 -0.00020 -0.00020 0.00073 D61 0.00012 0.00002 0.00000 0.00140 0.00140 0.00151 D62 -3.13436 0.00001 0.00000 0.00074 0.00074 -3.13361 D63 3.13761 0.00002 0.00000 0.00098 0.00098 3.13859 D64 0.00314 0.00000 0.00000 0.00033 0.00033 0.00347 D65 0.00537 -0.00004 0.00000 -0.00588 -0.00588 -0.00051 D66 -3.13564 -0.00004 0.00000 -0.00556 -0.00556 -3.14120 D67 -3.13212 -0.00003 0.00000 -0.00546 -0.00546 -3.13758 D68 0.01006 -0.00003 0.00000 -0.00514 -0.00514 0.00492 D69 0.00648 0.00000 0.00000 -0.00046 -0.00046 0.00602 D70 -3.12699 -0.00001 0.00000 -0.00097 -0.00097 -3.12796 D71 3.14086 0.00002 0.00000 0.00020 0.00020 3.14106 D72 0.00738 0.00000 0.00000 -0.00031 -0.00031 0.00707 D73 -0.00905 0.00002 0.00000 0.00051 0.00051 -0.00854 D74 3.13389 0.00004 0.00000 0.00147 0.00147 3.13536 D75 3.13678 -0.00003 0.00000 -0.00120 -0.00120 3.13558 D76 -0.00346 -0.00001 0.00000 -0.00024 -0.00024 -0.00370 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.086966 0.001800 NO RMS Displacement 0.007903 0.001200 NO Predicted change in Energy=-5.063814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038992 0.078441 -0.057369 2 8 0 -0.042382 0.116130 1.370462 3 6 0 1.150550 0.033194 2.024414 4 6 0 2.391679 -0.093441 1.395382 5 6 0 3.549265 -0.172911 2.161670 6 6 0 3.513751 -0.126395 3.559101 7 6 0 4.708271 -0.225269 4.402583 8 6 0 5.887367 -0.820035 3.992464 9 6 0 6.984298 -1.144934 4.834259 10 6 0 8.126511 -1.795429 4.282559 11 6 0 9.211312 -2.141232 5.047520 12 6 0 9.214679 -1.849951 6.422935 13 6 0 8.109169 -1.203104 7.003311 14 6 0 7.029166 -0.858490 6.230506 15 1 0 6.198102 -0.350287 6.701055 16 1 0 8.124432 -0.976876 8.059867 17 7 0 10.330469 -2.201971 7.220748 18 8 0 11.304512 -2.771879 6.686800 19 8 0 10.316261 -1.936088 8.440548 20 1 0 10.065333 -2.635282 4.606859 21 1 0 8.131846 -2.023700 3.222933 22 1 0 6.020931 -1.042282 2.939467 23 1 0 4.502070 -0.172940 5.461172 24 6 0 2.254873 0.010091 4.166324 25 6 0 1.091859 0.083907 3.420747 26 1 0 0.126614 0.183383 3.902337 27 1 0 2.192301 0.056529 5.247771 28 1 0 4.497197 -0.261327 1.645734 29 1 0 2.468558 -0.128721 0.317918 30 1 0 -1.080664 0.159449 -0.358096 31 1 0 0.526664 0.916215 -0.472259 32 1 0 0.374839 -0.863269 -0.426013 33 8 0 5.008062 1.935443 4.606009 34 1 0 5.939657 1.892038 4.855807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428332 0.000000 3 C 2.398099 1.362945 0.000000 4 C 2.836934 2.443194 1.397183 0.000000 5 C 4.226453 3.689104 2.411463 1.390510 0.000000 6 C 5.073737 4.182708 2.822314 2.437583 1.398656 7 C 6.520730 5.646151 4.287175 3.798320 2.523436 8 C 7.233957 6.550818 5.199871 4.415043 3.039292 9 C 8.645882 7.934885 6.581476 5.832980 4.459485 10 C 9.435137 8.880607 7.556925 6.642353 5.299237 11 C 10.796063 10.210156 8.879368 8.002434 6.652908 12 C 11.460518 10.727820 9.376747 8.655341 7.284762 13 C 10.857628 9.995857 8.645243 8.085166 6.730194 14 C 9.506528 8.635780 7.283161 6.743145 5.397699 15 H 9.206598 8.220487 6.891720 6.534905 5.258689 16 H 11.560481 10.613183 9.278037 8.835173 7.507812 17 N 12.872334 12.132414 10.782799 10.070013 8.700349 18 O 13.501231 12.859084 11.519949 10.705686 9.347475 19 O 13.546372 12.708233 11.360242 10.762374 9.398156 20 H 11.454986 10.964052 9.657284 8.698247 7.382503 21 H 9.052181 8.650348 7.376026 6.325769 5.054873 22 H 6.852716 6.369259 5.070955 4.056595 2.733113 23 H 7.151135 6.121234 4.804839 4.581562 3.434319 24 C 4.806878 3.620148 2.409947 2.776248 2.393236 25 C 3.657342 2.343333 1.398486 2.413107 2.773099 26 H 3.964557 2.538400 2.144200 3.389981 3.856346 27 H 5.755316 4.475587 3.387598 3.860458 3.379055 28 H 4.857264 4.563554 3.380856 2.126985 1.082858 29 H 2.543927 2.733610 2.162289 1.080780 2.137593 30 H 1.087234 2.016883 3.266590 3.898180 5.281659 31 H 1.092687 2.087959 2.720724 2.825911 4.154503 32 H 1.092691 2.088210 2.722126 2.824493 4.153274 33 O 7.118167 6.267826 5.016331 4.611936 3.542321 34 H 7.948124 7.147466 5.865802 5.338990 4.151670 6 7 8 9 10 6 C 0.000000 7 C 1.465645 0.000000 8 C 2.510576 1.382827 0.000000 9 C 3.835119 2.492473 1.420364 0.000000 10 C 4.958489 3.763531 2.459535 1.425541 0.000000 11 C 6.223918 4.936014 3.729252 2.449017 1.371692 12 C 6.608537 5.198954 4.247225 2.827639 2.401727 13 C 5.842923 4.391589 3.761429 2.444076 2.784536 14 C 4.475545 3.021394 2.512771 1.426033 2.424153 15 H 4.138567 2.741933 2.766530 2.175890 3.414136 16 H 6.499122 5.060711 4.644656 3.425303 3.864983 17 N 8.011449 6.592307 5.663278 4.243763 3.695357 18 O 8.802104 7.430562 6.357248 4.974245 4.102867 19 O 8.566075 7.119102 6.375432 4.973251 4.701453 20 H 7.093344 5.877754 4.596521 3.430106 2.137652 21 H 5.003956 4.043117 2.660578 2.164594 1.083948 22 H 2.740209 2.128683 1.084451 2.128109 2.608562 23 H 2.144017 1.079754 2.120114 2.738476 4.142243 24 C 1.404323 2.475959 3.730194 4.914028 6.144065 25 C 2.434939 3.760057 4.913335 6.182952 7.332186 26 H 3.418548 4.626967 5.848183 7.047037 8.249764 27 H 2.152044 2.669056 3.999709 4.957594 6.290964 28 H 2.155539 2.765153 2.784218 4.139218 4.741122 29 H 3.405541 4.659413 5.066405 6.466987 7.106949 30 H 6.044402 7.504921 8.272860 9.680163 10.494250 31 H 5.124607 6.523259 7.189259 8.608629 9.365841 32 H 5.126100 6.519281 7.064898 8.451908 9.117456 33 O 2.753208 2.190875 2.956733 3.666923 4.873269 34 H 3.411822 2.490926 2.846653 3.211687 4.325315 11 12 13 14 15 11 C 0.000000 12 C 1.405924 0.000000 13 C 2.433089 1.406200 0.000000 14 C 2.794037 2.407590 1.372003 0.000000 15 H 3.875707 3.380248 2.114435 1.081829 0.000000 16 H 3.407532 2.151847 1.080613 2.135459 2.439207 17 N 2.445224 1.416126 2.445238 3.699206 4.557990 18 O 2.732479 2.299343 3.573716 4.706150 5.651525 19 O 3.574302 2.300362 2.733893 4.104936 4.743399 20 H 1.080564 2.153715 3.408913 3.874471 4.956040 21 H 2.123247 3.382711 3.868482 3.408682 4.317061 22 H 3.978707 4.794466 4.571808 3.446919 3.828811 23 H 5.120766 5.093725 4.055934 2.729115 2.108385 24 C 7.334626 7.549234 6.617637 5.273438 4.701466 25 C 8.574564 8.873169 7.983345 6.635847 6.084625 26 H 9.447064 9.647838 8.675227 7.358742 6.706757 27 H 7.357769 7.370852 6.299041 5.019790 4.280651 28 H 6.109753 6.899277 6.529696 5.271395 5.334535 29 H 8.478447 9.259806 8.812790 7.502693 7.396150 30 H 11.850679 12.490562 11.853265 10.498343 10.152432 31 H 10.734946 11.431403 10.856797 9.505744 9.231775 32 H 10.472632 11.226059 10.729875 9.412191 9.217844 33 O 5.872097 5.943572 5.021394 3.811812 3.321140 34 H 5.196898 5.213841 4.347236 3.262243 2.915434 16 17 18 19 20 16 H 0.000000 17 N 2.659244 0.000000 18 O 3.901315 1.248461 0.000000 19 O 2.422627 1.248522 2.179637 0.000000 20 H 4.294260 2.662793 2.424949 3.904997 0.000000 21 H 4.948922 4.565988 4.756465 5.657106 2.455128 22 H 5.536018 6.184364 6.704494 7.036380 4.655645 23 H 4.530016 6.417423 7.384434 6.766845 6.143523 24 C 7.112348 8.912798 9.797352 9.329661 8.258047 25 C 8.491394 10.247788 11.095985 10.694315 9.451142 26 H 9.088253 10.991834 11.892527 11.354136 10.354678 27 H 6.645750 8.673133 9.648994 8.953383 8.345133 28 H 7.403375 8.299033 8.834861 9.101419 6.738551 29 H 9.625282 10.665696 11.208168 11.438100 9.076830 30 H 12.525459 13.900688 14.547021 14.549821 12.517769 31 H 11.580460 12.846012 13.454225 13.542894 11.375270 32 H 11.492575 12.624566 13.179251 13.364083 11.062347 33 O 5.488397 7.230703 8.132272 7.607195 6.816708 34 H 4.823890 6.452370 7.340730 6.830782 6.130236 21 22 23 24 25 21 H 0.000000 22 H 2.345101 0.000000 23 H 4.648689 3.069477 0.000000 24 C 6.290080 4.098275 2.600004 0.000000 25 C 7.351364 5.078945 3.982315 1.383451 0.000000 26 H 8.331659 6.096912 4.658491 2.151559 1.083292 27 H 6.611015 4.603700 2.330928 1.084250 2.133011 28 H 4.336380 2.146020 3.816465 3.384532 3.855669 29 H 6.641000 4.508488 5.530839 3.856833 3.401185 30 H 10.122265 7.921536 8.071014 5.623032 4.359497 31 H 8.951890 6.757407 7.224660 5.032318 4.020905 32 H 8.650582 6.575474 7.222848 5.038537 4.026019 33 O 5.229315 3.559510 2.330796 3.388267 4.491066 34 H 4.775455 3.505595 2.587906 4.194609 5.369346 26 27 28 29 30 26 H 0.000000 27 H 2.468470 0.000000 28 H 4.938827 4.288152 0.000000 29 H 4.293038 4.941061 2.428179 0.000000 30 H 4.428248 6.492198 5.941794 3.624502 0.000000 31 H 4.453558 6.019315 4.651626 2.342483 1.780233 32 H 4.460012 6.028352 4.652774 2.340226 1.780183 33 O 5.233870 3.445386 3.721560 5.394217 8.054134 34 H 6.133520 4.191110 4.125802 6.060069 8.914682 31 32 33 34 31 H 0.000000 32 H 1.786548 0.000000 33 O 6.849128 7.390588 0.000000 34 H 7.657742 8.152088 0.965480 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982109 1.196506 -0.088299 2 8 0 -6.287446 0.029367 -0.530297 3 6 0 -4.939947 -0.035933 -0.336387 4 6 0 -4.176478 0.968139 0.264506 5 6 0 -2.804048 0.798402 0.409919 6 6 0 -2.153358 -0.359855 -0.027440 7 6 0 -0.707584 -0.569333 0.090758 8 6 0 0.208791 0.461025 0.194816 9 6 0 1.618235 0.326714 0.081403 10 6 0 2.445093 1.484573 0.169925 11 6 0 3.810678 1.417763 0.059228 12 6 0 4.432530 0.173716 -0.146367 13 6 0 3.651586 -0.992506 -0.232691 14 6 0 2.286424 -0.917128 -0.118477 15 1 0 1.711720 -1.831875 -0.175999 16 1 0 4.139466 -1.944862 -0.383400 17 7 0 5.841799 0.094402 -0.260744 18 8 0 6.518711 1.140090 -0.177193 19 8 0 6.377209 -1.018576 -0.443567 20 1 0 4.416593 2.309800 0.128188 21 1 0 1.973512 2.447640 0.328217 22 1 0 -0.152496 1.461102 0.407775 23 1 0 -0.369606 -1.518162 -0.298297 24 6 0 -2.944631 -1.357370 -0.619870 25 6 0 -4.310240 -1.203490 -0.779152 26 1 0 -4.907970 -1.978721 -1.243110 27 1 0 -2.472867 -2.271097 -0.963582 28 1 0 -2.240198 1.589844 0.887701 29 1 0 -4.636510 1.878368 0.622190 30 1 0 -8.027001 1.032103 -0.339800 31 1 0 -6.883303 1.328394 0.991890 32 1 0 -6.619395 2.089755 -0.602612 33 8 0 -0.802329 -1.661779 1.987471 34 1 0 0.116659 -1.513259 2.243510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008712 0.0988145 0.0953425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4755622156 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 7.98D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000611 0.000017 0.000014 Ang= -0.07 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= 22522800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2612 2427. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2117 1867. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584625 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 -0.000009700 0.000000919 -0.000005580 2 8 -0.000000743 0.000007473 -0.000001954 3 6 -0.000002794 -0.000005846 0.000006987 4 6 0.000009959 0.000000301 0.000000378 5 6 -0.000001238 -0.000016470 0.000002816 6 6 0.000008265 0.000008529 0.000003838 7 6 0.000049221 0.000024838 -0.000010415 8 6 -0.000073556 -0.000027041 -0.000013506 9 6 0.000043513 -0.000010165 0.000030280 10 6 -0.000024848 0.000003079 -0.000002689 11 6 0.000017413 -0.000001994 0.000008401 12 6 -0.000059026 0.000022028 -0.000022924 13 6 0.000033699 -0.000009133 0.000006304 14 6 -0.000009447 0.000008516 -0.000019853 15 1 0.000004897 0.000004154 -0.000001515 16 1 0.000001082 0.000003271 0.000005545 17 7 0.000059037 -0.000052889 0.000045325 18 8 -0.000017927 0.000017281 0.000021768 19 8 -0.000014008 0.000011998 -0.000044454 20 1 -0.000009240 -0.000006545 0.000004430 21 1 -0.000004990 -0.000012462 0.000003601 22 1 0.000002396 -0.000002716 -0.000006407 23 1 -0.000003466 -0.000010294 0.000002989 24 6 0.000001706 -0.000002778 -0.000002483 25 6 -0.000000643 0.000007383 -0.000002624 26 1 0.000002385 0.000012314 0.000001681 27 1 0.000002689 0.000010631 0.000000200 28 1 0.000004764 -0.000002840 -0.000000363 29 1 0.000000697 -0.000003203 0.000004565 30 1 -0.000001187 0.000000633 -0.000001175 31 1 -0.000002189 -0.000004696 -0.000002722 32 1 -0.000002434 -0.000002957 0.000005765 33 8 -0.000009287 0.000034360 -0.000008869 34 1 0.000005001 -0.000005680 -0.000007339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073556 RMS 0.000018481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042014 RMS 0.000010502 Search for a saddle point. Step number 33 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 29 30 31 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 --- -0.01459 0.00048 0.00319 0.00602 0.01124 Eigenvalues --- 0.01339 0.01689 0.01740 0.01813 0.01850 Eigenvalues --- 0.01938 0.01983 0.02008 0.02055 0.02094 Eigenvalues --- 0.02144 0.02145 0.02149 0.02160 0.02175 Eigenvalues --- 0.02189 0.02197 0.02217 0.02291 0.02315 Eigenvalues --- 0.02443 0.02662 0.04925 0.07101 0.10064 Eigenvalues --- 0.10449 0.10603 0.10962 0.11470 0.15986 Eigenvalues --- 0.15994 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16036 0.16051 Eigenvalues --- 0.16156 0.18055 0.19511 0.22004 0.22008 Eigenvalues --- 0.22108 0.22949 0.23017 0.24029 0.24074 Eigenvalues --- 0.25002 0.25008 0.25024 0.25333 0.30779 Eigenvalues --- 0.31651 0.33710 0.34440 0.34482 0.35104 Eigenvalues --- 0.35265 0.35449 0.35479 0.35505 0.35587 Eigenvalues --- 0.35658 0.35757 0.35809 0.35912 0.36119 Eigenvalues --- 0.36319 0.38511 0.39588 0.41539 0.42367 Eigenvalues --- 0.42523 0.42672 0.43214 0.43836 0.44891 Eigenvalues --- 0.45480 0.45774 0.46091 0.46621 0.47930 Eigenvalues --- 0.48597 0.51454 0.54004 0.54273 0.79743 Eigenvalues --- 0.80540 Eigenvectors required to have negative eigenvalues: R16 A25 D33 D34 D22 1 0.87197 -0.17397 -0.14585 0.14186 0.13451 D26 D32 D25 D23 D35 1 -0.13451 -0.12462 0.12451 -0.12450 0.12063 RFO step: Lambda0=3.165162243D-08 Lambda=-1.02002121D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053801 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69916 0.00001 0.00000 0.00001 0.00001 2.69917 R2 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R3 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R4 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R5 2.57559 0.00002 0.00000 0.00003 0.00003 2.57562 R6 2.64029 0.00001 0.00000 0.00002 0.00002 2.64031 R7 2.64276 0.00000 0.00000 0.00000 0.00000 2.64276 R8 2.62768 0.00000 0.00000 0.00000 0.00000 2.62769 R9 2.04238 -0.00000 0.00000 -0.00001 -0.00001 2.04237 R10 2.64308 -0.00001 0.00000 -0.00003 -0.00003 2.64305 R11 2.04631 0.00000 0.00000 0.00002 0.00002 2.04632 R12 2.76967 -0.00001 0.00000 -0.00000 -0.00000 2.76967 R13 2.65379 -0.00000 0.00000 -0.00001 -0.00001 2.65377 R14 2.61316 -0.00002 0.00000 0.00004 0.00004 2.61320 R15 2.04044 0.00000 0.00000 0.00002 0.00002 2.04046 R16 4.14015 0.00002 0.00000 -0.00090 -0.00090 4.13925 R17 2.68410 0.00004 0.00000 0.00004 0.00004 2.68414 R18 2.04932 0.00001 0.00000 0.00003 0.00003 2.04934 R19 2.69388 -0.00001 0.00000 -0.00000 -0.00000 2.69388 R20 2.69481 -0.00001 0.00000 0.00001 0.00001 2.69482 R21 2.59212 0.00001 0.00000 0.00001 0.00001 2.59213 R22 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R23 2.65681 -0.00000 0.00000 0.00001 0.00001 2.65682 R24 2.04197 -0.00001 0.00000 -0.00001 -0.00001 2.04196 R25 2.65733 -0.00002 0.00000 -0.00003 -0.00003 2.65730 R26 2.67609 0.00004 0.00000 0.00006 0.00006 2.67615 R27 2.59271 0.00001 0.00000 0.00001 0.00001 2.59273 R28 2.04206 0.00001 0.00000 0.00001 0.00001 2.04207 R29 2.04436 -0.00000 0.00000 -0.00001 -0.00001 2.04436 R30 2.35925 -0.00003 0.00000 -0.00002 -0.00002 2.35923 R31 2.35936 -0.00004 0.00000 -0.00003 -0.00003 2.35934 R32 2.61434 0.00000 0.00000 0.00001 0.00001 2.61436 R33 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R34 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R35 1.82449 -0.00000 0.00000 0.00001 0.00001 1.82450 A1 1.84654 0.00000 0.00000 0.00003 0.00003 1.84657 A2 1.93967 0.00000 0.00000 0.00001 0.00001 1.93967 A3 1.94002 -0.00000 0.00000 -0.00003 -0.00003 1.94000 A4 1.91116 -0.00000 0.00000 -0.00001 -0.00001 1.91115 A5 1.91108 0.00000 0.00000 0.00001 0.00001 1.91108 A6 1.91412 0.00000 0.00000 -0.00000 -0.00000 1.91411 A7 2.06685 0.00003 0.00000 0.00006 0.00006 2.06691 A8 2.17366 0.00001 0.00000 0.00002 0.00002 2.17368 A9 2.02654 -0.00001 0.00000 -0.00001 -0.00001 2.02653 A10 2.08299 -0.00001 0.00000 -0.00002 -0.00002 2.08297 A11 2.09045 0.00000 0.00000 0.00001 0.00001 2.09046 A12 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11178 A13 2.08095 -0.00000 0.00000 -0.00001 -0.00001 2.08094 A14 2.12652 0.00000 0.00000 -0.00001 -0.00001 2.12652 A15 2.06106 0.00000 0.00000 0.00003 0.00003 2.06109 A16 2.09553 -0.00000 0.00000 -0.00003 -0.00003 2.09550 A17 2.15563 -0.00001 0.00000 -0.00009 -0.00009 2.15554 A18 2.04655 0.00000 0.00000 0.00002 0.00002 2.04657 A19 2.08095 0.00001 0.00000 0.00007 0.00007 2.08103 A20 2.15708 -0.00002 0.00000 -0.00023 -0.00023 2.15686 A21 1.98811 0.00001 0.00000 -0.00003 -0.00003 1.98808 A22 1.66938 -0.00002 0.00000 -0.00003 -0.00003 1.66936 A23 2.06513 0.00000 0.00000 -0.00003 -0.00003 2.06510 A24 1.91245 0.00004 0.00000 0.00033 0.00033 1.91278 A25 1.45786 0.00000 0.00000 0.00044 0.00044 1.45830 A26 2.19090 0.00001 0.00000 0.00003 0.00003 2.19093 A27 2.07275 -0.00000 0.00000 -0.00004 -0.00004 2.07271 A28 2.01914 -0.00000 0.00000 -0.00000 -0.00000 2.01914 A29 2.08726 -0.00000 0.00000 -0.00001 -0.00001 2.08725 A30 2.16353 0.00000 0.00000 0.00002 0.00002 2.16355 A31 2.03239 0.00000 0.00000 -0.00001 -0.00001 2.03238 A32 2.13279 -0.00000 0.00000 0.00000 0.00000 2.13280 A33 2.06959 0.00000 0.00000 -0.00000 -0.00000 2.06959 A34 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A35 2.08891 -0.00001 0.00000 -0.00001 -0.00001 2.08890 A36 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10934 A37 2.08494 0.00000 0.00000 0.00001 0.00001 2.08495 A38 2.09115 0.00001 0.00000 0.00002 0.00002 2.09117 A39 2.09617 0.00002 0.00000 0.00006 0.00006 2.09623 A40 2.09585 -0.00003 0.00000 -0.00008 -0.00008 2.09578 A41 2.09661 -0.00000 0.00000 -0.00001 -0.00001 2.09660 A42 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08143 A43 2.10512 0.00000 0.00000 0.00001 0.00001 2.10514 A44 2.12447 -0.00000 0.00000 0.00001 0.00001 2.12448 A45 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A46 2.06884 -0.00000 0.00000 -0.00001 -0.00001 2.06882 A47 2.07974 0.00003 0.00000 0.00009 0.00009 2.07983 A48 2.08118 -0.00004 0.00000 -0.00010 -0.00010 2.08108 A49 2.12226 0.00001 0.00000 0.00000 0.00000 2.12227 A50 2.12439 0.00000 0.00000 -0.00001 -0.00001 2.12439 A51 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A52 2.07914 -0.00000 0.00000 0.00000 0.00000 2.07914 A53 2.09541 0.00000 0.00000 0.00000 0.00000 2.09542 A54 2.07670 0.00000 0.00000 0.00001 0.00001 2.07671 A55 2.11107 -0.00000 0.00000 -0.00001 -0.00001 2.11105 A56 1.68275 -0.00001 0.00000 0.00014 0.00014 1.68288 D1 -3.14016 -0.00000 0.00000 -0.00002 -0.00002 -3.14018 D2 -1.06719 -0.00000 0.00000 -0.00002 -0.00002 -1.06720 D3 1.06996 -0.00000 0.00000 -0.00003 -0.00003 1.06993 D4 -0.00523 0.00000 0.00000 0.00007 0.00007 -0.00517 D5 3.13429 -0.00000 0.00000 -0.00005 -0.00005 3.13424 D6 -3.13908 -0.00000 0.00000 -0.00009 -0.00009 -3.13917 D7 0.00491 -0.00000 0.00000 -0.00001 -0.00001 0.00490 D8 0.00465 -0.00000 0.00000 0.00003 0.00003 0.00468 D9 -3.13455 0.00000 0.00000 0.00011 0.00011 -3.13444 D10 -3.13867 0.00000 0.00000 0.00011 0.00011 -3.13857 D11 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 D12 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D13 3.14029 -0.00000 0.00000 -0.00007 -0.00007 3.14022 D14 -0.00293 -0.00000 0.00000 -0.00006 -0.00006 -0.00299 D15 -3.13188 0.00000 0.00000 0.00009 0.00009 -3.13179 D16 3.13631 -0.00000 0.00000 -0.00014 -0.00014 3.13618 D17 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D18 3.12652 0.00000 0.00000 0.00014 0.00014 3.12666 D19 -0.00429 0.00000 0.00000 0.00006 0.00006 -0.00422 D20 -0.02796 -0.00000 0.00000 -0.00001 -0.00001 -0.02797 D21 3.12442 -0.00000 0.00000 -0.00009 -0.00009 3.12433 D22 -0.40740 -0.00001 0.00000 -0.00102 -0.00102 -0.40842 D23 -3.13995 0.00000 0.00000 -0.00026 -0.00026 -3.14021 D24 1.65255 0.00001 0.00000 -0.00072 -0.00072 1.65182 D25 2.72320 -0.00001 0.00000 -0.00094 -0.00094 2.72227 D26 -0.00935 0.00000 0.00000 -0.00018 -0.00018 -0.00953 D27 -1.50004 0.00001 0.00000 -0.00064 -0.00064 -1.50068 D28 0.01005 -0.00000 0.00000 -0.00004 -0.00004 0.01002 D29 -3.13407 -0.00000 0.00000 0.00002 0.00002 -3.13404 D30 -3.12123 -0.00000 0.00000 -0.00011 -0.00011 -3.12134 D31 0.01783 -0.00000 0.00000 -0.00005 -0.00005 0.01778 D32 -2.94173 -0.00000 0.00000 -0.00007 -0.00007 -2.94180 D33 0.23125 0.00000 0.00000 0.00042 0.00042 0.23167 D34 -0.22593 -0.00002 0.00000 -0.00086 -0.00086 -0.22679 D35 2.94705 -0.00001 0.00000 -0.00037 -0.00037 2.94668 D36 1.40068 0.00001 0.00000 -0.00017 -0.00017 1.40051 D37 -1.70952 0.00001 0.00000 0.00032 0.00032 -1.70920 D38 -2.78686 0.00001 0.00000 -0.00170 -0.00170 -2.78857 D39 -0.54062 -0.00001 0.00000 -0.00184 -0.00184 -0.54246 D40 1.51545 -0.00000 0.00000 -0.00170 -0.00170 1.51375 D41 3.10846 0.00000 0.00000 0.00029 0.00029 3.10875 D42 -0.03469 0.00000 0.00000 0.00033 0.00033 -0.03436 D43 -0.06367 -0.00000 0.00000 -0.00019 -0.00019 -0.06386 D44 3.07637 -0.00000 0.00000 -0.00014 -0.00014 3.07623 D45 -3.13413 -0.00000 0.00000 -0.00012 -0.00012 -3.13425 D46 0.00544 -0.00000 0.00000 -0.00012 -0.00012 0.00532 D47 0.00891 -0.00000 0.00000 -0.00017 -0.00017 0.00874 D48 -3.13471 -0.00000 0.00000 -0.00016 -0.00016 -3.13488 D49 3.13214 -0.00000 0.00000 0.00004 0.00004 3.13218 D50 -0.01715 0.00000 0.00000 0.00008 0.00008 -0.01707 D51 -0.01096 -0.00000 0.00000 0.00008 0.00008 -0.01088 D52 3.12293 0.00000 0.00000 0.00012 0.00012 3.12306 D53 -0.00190 0.00000 0.00000 0.00013 0.00013 -0.00178 D54 3.13992 0.00000 0.00000 0.00005 0.00005 3.13998 D55 -3.14145 0.00000 0.00000 0.00012 0.00012 -3.14133 D56 0.00037 0.00000 0.00000 0.00005 0.00005 0.00042 D57 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D58 -3.14063 -0.00000 0.00000 0.00001 0.00001 -3.14063 D59 3.13781 0.00000 0.00000 0.00008 0.00008 3.13788 D60 0.00073 0.00000 0.00000 0.00008 0.00008 0.00081 D61 0.00151 0.00000 0.00000 -0.00008 -0.00008 0.00143 D62 -3.13361 -0.00000 0.00000 -0.00013 -0.00013 -3.13375 D63 3.13859 -0.00000 0.00000 -0.00009 -0.00009 3.13850 D64 0.00347 -0.00000 0.00000 -0.00013 -0.00013 0.00333 D65 -0.00051 0.00001 0.00000 0.00008 0.00008 -0.00044 D66 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14127 D67 -3.13758 0.00001 0.00000 0.00008 0.00008 -3.13750 D68 0.00492 -0.00001 0.00000 -0.00007 -0.00007 0.00485 D69 0.00602 0.00000 0.00000 0.00004 0.00004 0.00606 D70 -3.12796 0.00000 0.00000 -0.00000 -0.00000 -3.12797 D71 3.14106 0.00000 0.00000 0.00009 0.00009 3.14114 D72 0.00707 0.00000 0.00000 0.00005 0.00005 0.00712 D73 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D74 3.13536 0.00000 0.00000 0.00008 0.00008 3.13544 D75 3.13558 -0.00000 0.00000 -0.00005 -0.00005 3.13553 D76 -0.00370 0.00000 0.00000 0.00002 0.00002 -0.00368 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-3.517447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038795 0.078692 -0.057563 2 8 0 -0.042267 0.115987 1.370286 3 6 0 1.150616 0.033039 2.024354 4 6 0 2.391862 -0.093175 1.395447 5 6 0 3.549374 -0.172591 2.161854 6 6 0 3.513679 -0.126360 3.559277 7 6 0 4.708203 -0.225023 4.402776 8 6 0 5.887014 -0.820433 3.992702 9 6 0 6.984095 -1.145196 4.834386 10 6 0 8.126071 -1.796084 4.282661 11 6 0 9.211061 -2.141655 5.047468 12 6 0 9.214791 -1.849855 6.422776 13 6 0 8.109480 -1.202752 7.003203 14 6 0 7.029325 -0.858290 6.230529 15 1 0 6.198413 -0.349881 6.701118 16 1 0 8.124990 -0.976246 8.059702 17 7 0 10.330756 -2.201591 7.220521 18 8 0 11.304757 -2.771664 6.686699 19 8 0 10.316725 -1.935097 8.440175 20 1 0 10.064910 -2.635965 4.606782 21 1 0 8.131066 -2.024852 3.223140 22 1 0 6.020380 -1.042937 2.939721 23 1 0 4.501946 -0.172719 5.461366 24 6 0 2.254710 0.009699 4.166390 25 6 0 1.091760 0.083424 3.420693 26 1 0 0.126450 0.182643 3.902206 27 1 0 2.192009 0.055930 5.247840 28 1 0 4.497418 -0.260589 1.646035 29 1 0 2.468893 -0.128096 0.317985 30 1 0 -1.080457 0.159612 -0.358353 31 1 0 0.526749 0.916664 -0.472199 32 1 0 0.375221 -0.862853 -0.426418 33 8 0 5.008090 1.935276 4.605289 34 1 0 5.939265 1.891945 4.856673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428340 0.000000 3 C 2.398158 1.362958 0.000000 4 C 2.837053 2.443228 1.397192 0.000000 5 C 4.226573 3.689139 2.411479 1.390512 0.000000 6 C 5.073820 4.182722 2.822315 2.437568 1.398643 7 C 6.520802 5.646171 4.287180 3.798269 2.523364 8 C 7.233830 6.550598 5.199642 4.414831 3.039123 9 C 8.645812 7.934755 6.581337 5.832809 4.459338 10 C 9.434901 8.880297 7.556627 6.642067 5.299028 11 C 10.795885 10.209932 8.879150 8.002188 6.652720 12 C 11.460495 10.727782 9.376691 8.655191 7.284615 13 C 10.857758 9.995990 8.645341 8.085126 6.730116 14 C 9.506649 8.635890 7.283241 6.743107 5.397626 15 H 9.206857 8.220760 6.891953 6.534974 5.258684 16 H 11.560722 10.613452 9.278253 8.835207 7.507779 17 N 12.872366 12.132438 10.782797 10.069904 8.700236 18 O 13.501325 12.859150 11.520000 10.705669 9.347479 19 O 13.546354 12.708225 11.360188 10.762171 9.397913 20 H 11.454708 10.963721 9.656974 8.697938 7.382282 21 H 9.051770 8.649834 7.375547 6.325370 5.054612 22 H 6.852399 6.368825 5.070525 4.056227 2.732847 23 H 7.151232 6.121287 4.804872 4.581537 3.434264 24 C 4.806944 3.620166 2.409956 2.776243 2.393231 25 C 3.657382 2.343341 1.398487 2.413105 2.773101 26 H 3.964578 2.538410 2.144207 3.389986 3.856349 27 H 5.755372 4.475603 3.387608 3.860455 3.379049 28 H 4.857427 4.563616 3.380892 2.127015 1.082867 29 H 2.544072 2.733650 2.162294 1.080776 2.137585 30 H 1.087236 2.016912 3.266650 3.898296 5.281775 31 H 1.092685 2.087969 2.720805 2.826043 4.154633 32 H 1.092690 2.088197 2.722158 2.824612 4.153416 33 O 7.117594 6.267469 5.015959 4.611112 3.541374 34 H 7.948258 7.147563 5.865895 5.338994 4.151618 6 7 8 9 10 6 C 0.000000 7 C 1.465644 0.000000 8 C 2.510441 1.382848 0.000000 9 C 3.835064 2.492527 1.420383 0.000000 10 C 4.958368 3.763572 2.459541 1.425540 0.000000 11 C 6.223849 4.936075 3.729269 2.449023 1.371698 12 C 6.608535 5.199020 4.247242 2.827637 2.401728 13 C 5.842999 4.391681 3.761468 2.444089 2.784541 14 C 4.475610 3.021476 2.512803 1.426036 2.424150 15 H 4.138711 2.742024 2.766569 2.175893 3.414133 16 H 6.499256 5.060818 4.644707 3.425325 3.864994 17 N 8.011482 6.592391 5.663326 4.243790 3.695416 18 O 8.802233 7.430761 6.357425 4.974392 4.103073 19 O 8.565987 7.119021 6.375329 4.973136 4.701406 20 H 7.093237 5.877803 4.596527 3.430104 2.137651 21 H 5.003751 4.043132 2.660568 2.164590 1.083948 22 H 2.739984 2.128690 1.084465 2.128135 2.608572 23 H 2.144006 1.079764 2.120123 2.738591 4.142335 24 C 1.404316 2.476005 3.730003 4.913968 6.143879 25 C 2.434935 3.760092 4.913107 6.182852 7.331921 26 H 3.418539 4.627011 5.847944 7.046944 8.249487 27 H 2.152043 2.669139 3.999556 4.957594 6.290836 28 H 2.155517 2.765016 2.784107 4.139043 4.740955 29 H 3.405518 4.659337 5.066205 6.466793 7.106651 30 H 6.044476 7.504991 8.272716 9.680086 10.493994 31 H 5.124690 6.523296 7.189249 8.608625 9.365756 32 H 5.126217 6.519407 7.064721 8.451804 9.117127 33 O 2.752771 2.190397 2.956637 3.666932 4.873288 34 H 3.411782 2.490600 2.847133 3.211913 4.325871 11 12 13 14 15 11 C 0.000000 12 C 1.405928 0.000000 13 C 2.433088 1.406182 0.000000 14 C 2.794035 2.407576 1.372011 0.000000 15 H 3.875701 3.380226 2.114432 1.081826 0.000000 16 H 3.407533 2.151833 1.080618 2.135479 2.439218 17 N 2.445295 1.416155 2.445194 3.699188 4.557946 18 O 2.732682 2.299423 3.573717 4.706209 5.651547 19 O 3.574299 2.300309 2.733705 4.104758 4.743176 20 H 1.080558 2.153720 3.408906 3.874463 4.956029 21 H 2.123254 3.382714 3.868487 3.408679 4.317060 22 H 3.978721 4.794481 4.571845 3.446953 3.828855 23 H 5.120917 5.093918 4.056173 2.729335 2.108643 24 C 7.334538 7.549301 6.617846 5.273616 4.701802 25 C 8.574406 8.873202 7.983548 6.636015 6.084970 26 H 9.446912 9.647915 8.675499 7.358962 6.707178 27 H 7.357760 7.371021 6.299369 5.020070 4.281118 28 H 6.109549 6.899031 6.529465 5.271185 5.334344 29 H 8.478164 9.259593 8.812675 7.502593 7.396140 30 H 11.850489 12.490549 11.853417 10.498479 10.152718 31 H 10.734865 11.431377 10.856859 9.505816 9.231923 32 H 10.472385 11.226024 10.730031 9.412336 9.218160 33 O 5.872125 5.943636 5.021537 3.811930 3.321342 34 H 5.197208 5.213714 4.346789 3.261825 2.914604 16 17 18 19 20 16 H 0.000000 17 N 2.659154 0.000000 18 O 3.901228 1.248449 0.000000 19 O 2.422366 1.248507 2.179617 0.000000 20 H 4.294254 2.662891 2.425220 3.905065 0.000000 21 H 4.948934 4.566063 4.756709 5.657085 2.455132 22 H 5.536067 6.184422 6.704698 7.036300 4.655647 23 H 4.530282 6.417631 7.384727 6.766900 6.143652 24 C 7.112676 8.912915 9.797514 9.329713 8.257887 25 C 8.491740 10.247881 11.096109 10.694373 9.450889 26 H 9.088699 10.991982 11.892682 11.354281 10.354418 27 H 6.646219 8.673355 9.649237 8.953558 8.345048 28 H 7.403146 8.298809 8.834798 9.101024 6.738353 29 H 9.625226 10.665518 11.208098 11.437818 9.076489 30 H 12.525737 13.900735 14.547119 14.549834 12.517469 31 H 11.580575 12.846012 13.454332 13.542768 11.375136 32 H 11.492868 12.624602 13.179330 13.364119 11.061966 33 O 5.488624 7.230760 8.132378 7.607085 6.816720 34 H 4.823205 6.452132 7.340759 6.830072 6.130689 21 22 23 24 25 21 H 0.000000 22 H 2.345096 0.000000 23 H 4.648717 3.069465 0.000000 24 C 6.289728 4.097931 2.600059 0.000000 25 C 7.350898 5.078516 3.982377 1.383457 0.000000 26 H 8.331149 6.096461 4.658565 2.151556 1.083292 27 H 6.610709 4.603406 2.331026 1.084252 2.133020 28 H 4.336275 2.145951 3.816345 3.384522 3.855680 29 H 6.640618 4.508159 5.530792 3.856823 3.401181 30 H 10.121815 7.921194 8.071109 5.623088 4.359532 31 H 8.951742 6.757309 7.224690 5.032390 4.020962 32 H 8.650008 6.575040 7.223028 5.038622 4.026056 33 O 5.229333 3.559298 2.330814 3.388449 4.491133 34 H 4.776370 3.506396 2.587350 4.194674 5.369460 26 27 28 29 30 26 H 0.000000 27 H 2.468466 0.000000 28 H 4.938839 4.288135 0.000000 29 H 4.293045 4.941053 2.428206 0.000000 30 H 4.428263 6.492241 5.941956 3.624652 0.000000 31 H 4.453588 6.019369 4.651780 2.342614 1.780225 32 H 4.460037 6.028440 4.652988 2.340399 1.780187 33 O 5.234163 3.446031 3.720187 5.393144 8.053641 34 H 6.133641 4.191168 4.125593 6.060011 8.914818 31 32 33 34 31 H 0.000000 32 H 1.786544 0.000000 33 O 6.848422 7.389931 0.000000 34 H 7.657897 8.152211 0.965483 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982094 1.196549 -0.087700 2 8 0 -6.287418 0.029598 -0.530200 3 6 0 -4.939895 -0.035820 -0.336399 4 6 0 -4.176340 0.967938 0.264932 5 6 0 -2.803920 0.798044 0.410270 6 6 0 -2.153336 -0.360090 -0.027528 7 6 0 -0.707589 -0.569688 0.090788 8 6 0 0.208701 0.460836 0.194237 9 6 0 1.618186 0.326616 0.080989 10 6 0 2.444910 1.484595 0.169173 11 6 0 3.810528 1.417879 0.058759 12 6 0 4.432525 0.173819 -0.146344 13 6 0 3.651723 -0.992491 -0.232474 14 6 0 2.286532 -0.917215 -0.118450 15 1 0 1.711934 -1.832035 -0.175818 16 1 0 4.139725 -1.944832 -0.382928 17 7 0 5.841847 0.094500 -0.260431 18 8 0 6.518818 1.140146 -0.176999 19 8 0 6.377206 -1.018571 -0.442730 20 1 0 4.416338 2.309996 0.127502 21 1 0 1.973198 2.447680 0.326971 22 1 0 -0.152690 1.460933 0.406994 23 1 0 -0.369660 -1.518488 -0.298408 24 6 0 -2.944664 -1.357292 -0.620393 25 6 0 -4.310264 -1.203240 -0.779638 26 1 0 -4.908044 -1.978268 -1.243872 27 1 0 -2.472970 -2.270935 -0.964433 28 1 0 -2.239994 1.589189 0.888472 29 1 0 -4.636310 1.878012 0.623079 30 1 0 -8.026996 1.032262 -0.339238 31 1 0 -6.883269 1.327999 0.992539 32 1 0 -6.619378 2.090002 -0.601654 33 8 0 -0.802564 -1.661344 1.987392 34 1 0 0.116844 -1.514303 2.242787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010002 0.0988148 0.0953432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4831824853 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.00D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000009 0.000001 -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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1682. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2162 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1706 853. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584640 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000000055 -0.000003172 0.000000860 2 8 -0.000003537 0.000006405 -0.000000704 3 6 0.000001907 0.000002198 0.000002644 4 6 0.000001193 -0.000001489 -0.000000227 5 6 -0.000003550 -0.000008205 -0.000005043 6 6 -0.000004498 0.000011556 -0.000001763 7 6 0.000028830 0.000006169 0.000006733 8 6 -0.000020956 -0.000006606 -0.000008713 9 6 0.000016401 -0.000011779 0.000015413 10 6 -0.000011963 -0.000000253 -0.000000447 11 6 0.000008236 -0.000005282 0.000011701 12 6 -0.000030371 0.000006216 -0.000018485 13 6 0.000012848 -0.000002742 0.000004331 14 6 -0.000005820 0.000006588 -0.000014687 15 1 0.000001104 0.000006997 -0.000001264 16 1 0.000000772 0.000005960 -0.000001042 17 7 0.000035977 -0.000020100 0.000027927 18 8 -0.000020524 0.000005432 0.000005261 19 8 -0.000004082 0.000003608 -0.000016109 20 1 -0.000003581 -0.000008752 0.000002514 21 1 -0.000002544 -0.000008898 0.000002784 22 1 0.000001121 -0.000006272 0.000004659 23 1 0.000002682 0.000000518 0.000001927 24 6 0.000004518 0.000003275 -0.000002936 25 6 -0.000001092 0.000005634 -0.000004059 26 1 0.000001579 0.000010368 0.000000802 27 1 0.000002098 0.000009877 -0.000000439 28 1 -0.000002883 -0.000003714 -0.000000359 29 1 -0.000001407 -0.000005794 0.000000099 30 1 -0.000000813 -0.000000069 0.000002837 31 1 -0.000000307 -0.000003135 -0.000002272 32 1 -0.000002523 -0.000003080 0.000003212 33 8 -0.000004577 0.000011369 -0.000006695 34 1 0.000005707 -0.000002829 -0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035977 RMS 0.000009363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020887 RMS 0.000004382 Search for a saddle point. Step number 34 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 29 30 31 32 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 --- -0.01302 0.00028 0.00327 0.00579 0.01202 Eigenvalues --- 0.01325 0.01664 0.01736 0.01781 0.01850 Eigenvalues --- 0.01936 0.01980 0.02008 0.02054 0.02094 Eigenvalues --- 0.02142 0.02144 0.02148 0.02161 0.02175 Eigenvalues --- 0.02189 0.02197 0.02217 0.02291 0.02310 Eigenvalues --- 0.02486 0.02666 0.04727 0.07094 0.10065 Eigenvalues --- 0.10386 0.10602 0.10871 0.11326 0.15982 Eigenvalues --- 0.15992 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16037 0.16050 Eigenvalues --- 0.16151 0.17845 0.19449 0.22003 0.22008 Eigenvalues --- 0.22114 0.22948 0.23017 0.24020 0.24072 Eigenvalues --- 0.25002 0.25005 0.25024 0.25358 0.30819 Eigenvalues --- 0.31782 0.33732 0.34441 0.34485 0.35104 Eigenvalues --- 0.35274 0.35449 0.35479 0.35508 0.35587 Eigenvalues --- 0.35660 0.35756 0.35810 0.35913 0.36137 Eigenvalues --- 0.36337 0.38508 0.39593 0.41540 0.42368 Eigenvalues --- 0.42462 0.42682 0.43221 0.43823 0.44885 Eigenvalues --- 0.45483 0.45775 0.46099 0.46621 0.47931 Eigenvalues --- 0.48597 0.51447 0.54004 0.54328 0.79708 Eigenvalues --- 0.80498 Eigenvectors required to have negative eigenvalues: R16 A25 D26 D23 D33 1 0.87300 -0.17129 -0.15710 -0.15335 -0.14358 D32 D34 D35 A56 D22 1 -0.13437 0.13070 0.12148 -0.10836 0.10464 RFO step: Lambda0=2.423527571D-09 Lambda=-2.03510194D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045209 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69917 -0.00000 0.00000 -0.00001 -0.00001 2.69916 R2 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R3 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R4 2.06488 0.00000 0.00000 0.00000 0.00000 2.06489 R5 2.57562 0.00000 0.00000 0.00001 0.00001 2.57563 R6 2.64031 0.00000 0.00000 -0.00000 -0.00000 2.64031 R7 2.64276 -0.00000 0.00000 -0.00002 -0.00002 2.64274 R8 2.62769 0.00000 0.00000 0.00001 0.00001 2.62769 R9 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R10 2.64305 0.00001 0.00000 0.00002 0.00002 2.64307 R11 2.04632 -0.00000 0.00000 -0.00001 -0.00001 2.04631 R12 2.76967 0.00001 0.00000 0.00009 0.00009 2.76976 R13 2.65377 -0.00000 0.00000 -0.00001 -0.00001 2.65376 R14 2.61320 -0.00000 0.00000 0.00003 0.00003 2.61324 R15 2.04046 0.00000 0.00000 0.00002 0.00002 2.04048 R16 4.13925 0.00000 0.00000 -0.00051 -0.00051 4.13874 R17 2.68414 0.00001 0.00000 0.00001 0.00001 2.68414 R18 2.04934 -0.00000 0.00000 -0.00002 -0.00002 2.04932 R19 2.69388 -0.00000 0.00000 -0.00001 -0.00001 2.69387 R20 2.69482 -0.00001 0.00000 -0.00003 -0.00003 2.69479 R21 2.59213 0.00001 0.00000 0.00001 0.00001 2.59214 R22 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R23 2.65682 -0.00001 0.00000 -0.00002 -0.00002 2.65680 R24 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 R25 2.65730 -0.00001 0.00000 -0.00001 -0.00001 2.65728 R26 2.67615 0.00002 0.00000 0.00006 0.00006 2.67621 R27 2.59273 0.00001 0.00000 0.00001 0.00001 2.59274 R28 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R29 2.04436 0.00000 0.00000 0.00001 0.00001 2.04437 R30 2.35923 -0.00002 0.00000 -0.00003 -0.00003 2.35920 R31 2.35934 -0.00002 0.00000 -0.00002 -0.00002 2.35932 R32 2.61436 0.00000 0.00000 0.00001 0.00001 2.61437 R33 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R34 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R35 1.82450 -0.00000 0.00000 0.00001 0.00001 1.82451 A1 1.84657 -0.00000 0.00000 -0.00003 -0.00003 1.84653 A2 1.93967 0.00000 0.00000 0.00001 0.00001 1.93968 A3 1.94000 0.00000 0.00000 0.00002 0.00002 1.94001 A4 1.91115 0.00000 0.00000 -0.00000 -0.00000 1.91114 A5 1.91108 0.00000 0.00000 0.00001 0.00001 1.91109 A6 1.91411 0.00000 0.00000 0.00001 0.00001 1.91412 A7 2.06691 0.00000 0.00000 -0.00000 -0.00000 2.06690 A8 2.17368 0.00000 0.00000 0.00001 0.00001 2.17369 A9 2.02653 -0.00000 0.00000 -0.00001 -0.00001 2.02653 A10 2.08297 -0.00000 0.00000 -0.00001 -0.00001 2.08297 A11 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A12 2.11178 -0.00000 0.00000 -0.00001 -0.00001 2.11178 A13 2.08094 0.00000 0.00000 0.00001 0.00001 2.08095 A14 2.12652 0.00000 0.00000 0.00002 0.00002 2.12653 A15 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06108 A16 2.09550 -0.00000 0.00000 -0.00001 -0.00001 2.09550 A17 2.15554 0.00001 0.00000 0.00003 0.00003 2.15557 A18 2.04657 -0.00001 0.00000 -0.00003 -0.00003 2.04654 A19 2.08103 -0.00000 0.00000 -0.00000 -0.00000 2.08103 A20 2.15686 0.00000 0.00000 -0.00003 -0.00003 2.15683 A21 1.98808 0.00000 0.00000 -0.00003 -0.00003 1.98806 A22 1.66936 -0.00001 0.00000 -0.00015 -0.00015 1.66921 A23 2.06510 -0.00000 0.00000 -0.00009 -0.00009 2.06501 A24 1.91278 0.00002 0.00000 0.00029 0.00029 1.91307 A25 1.45830 -0.00000 0.00000 0.00023 0.00023 1.45853 A26 2.19093 -0.00001 0.00000 -0.00005 -0.00005 2.19088 A27 2.07271 0.00001 0.00000 0.00005 0.00005 2.07277 A28 2.01914 -0.00000 0.00000 -0.00000 -0.00000 2.01914 A29 2.08725 0.00000 0.00000 0.00003 0.00003 2.08728 A30 2.16355 -0.00001 0.00000 -0.00005 -0.00005 2.16350 A31 2.03238 0.00000 0.00000 0.00002 0.00002 2.03240 A32 2.13280 -0.00000 0.00000 -0.00001 -0.00001 2.13279 A33 2.06959 0.00000 0.00000 0.00001 0.00001 2.06960 A34 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A35 2.08890 -0.00000 0.00000 -0.00002 -0.00002 2.08888 A36 2.10934 0.00000 0.00000 0.00001 0.00001 2.10934 A37 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 A38 2.09117 0.00001 0.00000 0.00003 0.00003 2.09120 A39 2.09623 -0.00000 0.00000 -0.00003 -0.00003 2.09620 A40 2.09578 -0.00000 0.00000 0.00001 0.00001 2.09578 A41 2.09660 -0.00000 0.00000 -0.00001 -0.00001 2.09659 A42 2.08143 0.00000 0.00000 0.00002 0.00002 2.08145 A43 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10513 A44 2.12448 -0.00000 0.00000 -0.00001 -0.00001 2.12447 A45 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A46 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A47 2.07983 -0.00001 0.00000 -0.00004 -0.00004 2.07979 A48 2.08108 -0.00000 0.00000 0.00001 0.00001 2.08109 A49 2.12227 0.00001 0.00000 0.00004 0.00004 2.12231 A50 2.12439 0.00000 0.00000 0.00002 0.00002 2.12441 A51 2.07965 -0.00000 0.00000 -0.00001 -0.00001 2.07965 A52 2.07914 -0.00000 0.00000 -0.00001 -0.00001 2.07913 A53 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A54 2.07671 -0.00000 0.00000 0.00000 0.00000 2.07672 A55 2.11105 -0.00000 0.00000 -0.00001 -0.00001 2.11105 A56 1.68288 -0.00001 0.00000 0.00031 0.00031 1.68319 D1 -3.14018 -0.00000 0.00000 -0.00013 -0.00013 -3.14031 D2 -1.06720 -0.00000 0.00000 -0.00015 -0.00015 -1.06735 D3 1.06993 -0.00000 0.00000 -0.00013 -0.00013 1.06980 D4 -0.00517 0.00000 0.00000 0.00008 0.00008 -0.00509 D5 3.13424 0.00000 0.00000 0.00008 0.00008 3.13432 D6 -3.13917 -0.00000 0.00000 -0.00002 -0.00002 -3.13919 D7 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D8 0.00468 -0.00000 0.00000 -0.00002 -0.00002 0.00466 D9 -3.13444 -0.00000 0.00000 -0.00000 -0.00000 -3.13445 D10 -3.13857 0.00000 0.00000 0.00003 0.00003 -3.13854 D11 0.00069 -0.00000 0.00000 0.00001 0.00001 0.00070 D12 0.00096 0.00000 0.00000 0.00003 0.00003 0.00099 D13 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D14 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D15 -3.13179 0.00000 0.00000 0.00006 0.00006 -3.13172 D16 3.13618 -0.00000 0.00000 -0.00002 -0.00002 3.13615 D17 0.00738 0.00000 0.00000 0.00005 0.00005 0.00742 D18 3.12666 0.00000 0.00000 0.00003 0.00003 3.12669 D19 -0.00422 0.00000 0.00000 0.00002 0.00002 -0.00420 D20 -0.02797 -0.00000 0.00000 -0.00004 -0.00004 -0.02802 D21 3.12433 -0.00000 0.00000 -0.00004 -0.00004 3.12428 D22 -0.40842 -0.00001 0.00000 -0.00050 -0.00050 -0.40892 D23 -3.14021 -0.00000 0.00000 -0.00008 -0.00008 -3.14029 D24 1.65182 0.00001 0.00000 -0.00026 -0.00026 1.65156 D25 2.72227 -0.00001 0.00000 -0.00049 -0.00049 2.72177 D26 -0.00953 -0.00000 0.00000 -0.00007 -0.00007 -0.00960 D27 -1.50068 0.00001 0.00000 -0.00026 -0.00026 -1.50094 D28 0.01002 -0.00000 0.00000 -0.00002 -0.00002 0.01000 D29 -3.13404 -0.00000 0.00000 -0.00001 -0.00001 -3.13406 D30 -3.12134 -0.00000 0.00000 -0.00002 -0.00002 -3.12136 D31 0.01778 0.00000 0.00000 -0.00002 -0.00002 0.01776 D32 -2.94180 -0.00000 0.00000 0.00004 0.00004 -2.94176 D33 0.23167 -0.00000 0.00000 0.00010 0.00010 0.23178 D34 -0.22679 -0.00000 0.00000 -0.00038 -0.00038 -0.22717 D35 2.94668 -0.00000 0.00000 -0.00032 -0.00032 2.94636 D36 1.40051 0.00000 0.00000 0.00002 0.00002 1.40053 D37 -1.70920 0.00000 0.00000 0.00008 0.00008 -1.70912 D38 -2.78857 0.00000 0.00000 -0.00221 -0.00221 -2.79078 D39 -0.54246 0.00000 0.00000 -0.00221 -0.00221 -0.54466 D40 1.51375 -0.00000 0.00000 -0.00221 -0.00221 1.51154 D41 3.10875 -0.00000 0.00000 -0.00006 -0.00006 3.10869 D42 -0.03436 -0.00000 0.00000 -0.00014 -0.00014 -0.03449 D43 -0.06386 -0.00000 0.00000 -0.00012 -0.00012 -0.06398 D44 3.07623 -0.00000 0.00000 -0.00020 -0.00020 3.07603 D45 -3.13425 0.00000 0.00000 0.00001 0.00001 -3.13425 D46 0.00532 -0.00000 0.00000 -0.00001 -0.00001 0.00531 D47 0.00874 0.00000 0.00000 0.00008 0.00008 0.00882 D48 -3.13488 0.00000 0.00000 0.00007 0.00007 -3.13481 D49 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D50 -0.01707 -0.00000 0.00000 0.00001 0.00001 -0.01705 D51 -0.01088 -0.00000 0.00000 -0.00008 -0.00008 -0.01096 D52 3.12306 -0.00000 0.00000 -0.00006 -0.00006 3.12300 D53 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00179 D54 3.13998 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D55 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D56 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D57 -0.00355 -0.00000 0.00000 -0.00005 -0.00005 -0.00360 D58 -3.14063 -0.00000 0.00000 0.00001 0.00001 -3.14062 D59 3.13788 -0.00000 0.00000 -0.00006 -0.00006 3.13783 D60 0.00081 0.00000 0.00000 0.00001 0.00001 0.00081 D61 0.00143 0.00000 0.00000 0.00005 0.00005 0.00148 D62 -3.13375 0.00000 0.00000 0.00005 0.00005 -3.13370 D63 3.13850 -0.00000 0.00000 -0.00001 -0.00001 3.13850 D64 0.00333 0.00000 0.00000 -0.00001 -0.00001 0.00332 D65 -0.00044 0.00000 0.00000 -0.00026 -0.00026 -0.00069 D66 -3.14127 -0.00000 0.00000 -0.00028 -0.00028 -3.14155 D67 -3.13750 0.00000 0.00000 -0.00020 -0.00020 -3.13770 D68 0.00485 -0.00000 0.00000 -0.00022 -0.00022 0.00463 D69 0.00606 0.00000 0.00000 0.00001 0.00001 0.00607 D70 -3.12797 0.00000 0.00000 -0.00000 -0.00000 -3.12797 D71 3.14114 0.00000 0.00000 0.00002 0.00002 3.14117 D72 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D73 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D74 3.13544 0.00000 0.00000 0.00001 0.00001 3.13545 D75 3.13553 -0.00000 0.00000 -0.00001 -0.00001 3.13552 D76 -0.00368 -0.00000 0.00000 0.00001 0.00001 -0.00367 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-8.963736D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038926 0.078797 -0.057503 2 8 0 -0.042316 0.115895 1.370347 3 6 0 1.150622 0.032986 2.024333 4 6 0 2.391857 -0.092918 1.395346 5 6 0 3.549418 -0.172295 2.161690 6 6 0 3.513798 -0.126327 3.559134 7 6 0 4.708406 -0.224930 4.402608 8 6 0 5.887126 -0.820573 3.992553 9 6 0 6.984192 -1.145300 4.834275 10 6 0 8.126063 -1.796503 4.282711 11 6 0 9.211004 -2.142039 5.047613 12 6 0 9.214762 -1.849861 6.422831 13 6 0 8.109594 -1.202373 7.003082 14 6 0 7.029489 -0.857947 6.230310 15 1 0 6.198669 -0.349233 6.700744 16 1 0 8.125154 -0.975542 8.059509 17 7 0 10.330715 -2.201567 7.220665 18 8 0 11.304462 -2.772171 6.686987 19 8 0 10.316880 -1.934485 8.440181 20 1 0 10.064779 -2.636603 4.607063 21 1 0 8.131024 -2.025557 3.223252 22 1 0 6.020463 -1.043250 2.939614 23 1 0 4.502147 -0.172775 5.461215 24 6 0 2.254830 0.009397 4.166308 25 6 0 1.091827 0.083075 3.420676 26 1 0 0.126527 0.182046 3.902261 27 1 0 2.192159 0.055408 5.247769 28 1 0 4.497447 -0.259989 1.645805 29 1 0 2.468841 -0.127609 0.317873 30 1 0 -1.080635 0.159511 -0.358179 31 1 0 0.526374 0.916970 -0.472068 32 1 0 0.375286 -0.862596 -0.426530 33 8 0 5.007938 1.935172 4.604821 34 1 0 5.938586 1.892195 4.858227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428336 0.000000 3 C 2.398158 1.362964 0.000000 4 C 2.837070 2.443241 1.397191 0.000000 5 C 4.226592 3.689150 2.411479 1.390514 0.000000 6 C 5.073854 4.182751 2.822339 2.437590 1.398653 7 C 6.520889 5.646248 4.287253 3.798348 2.523437 8 C 7.233941 6.550665 5.199704 4.414959 3.039276 9 C 8.645929 7.934810 6.581388 5.832947 4.459497 10 C 9.435107 8.880401 7.556724 6.642302 5.299288 11 C 10.796089 10.210018 8.879230 8.002419 6.652969 12 C 11.460593 10.727780 9.376687 8.655315 7.284756 13 C 10.857792 9.995957 8.645308 8.085178 6.730181 14 C 9.506659 8.635856 7.283205 6.743127 5.397655 15 H 9.206775 8.220666 6.891857 6.534887 5.258597 16 H 11.560697 10.613372 9.278178 8.835201 7.507785 17 N 12.872499 12.132461 10.782820 10.070064 8.700411 18 O 13.501430 12.859119 11.519970 10.705810 9.347640 19 O 13.546463 12.708247 11.360209 10.762298 9.398048 20 H 11.454974 10.963847 9.657091 8.698229 7.382587 21 H 9.052058 8.650004 7.375705 6.325691 5.054959 22 H 6.852583 6.368948 5.070639 4.056436 2.733092 23 H 7.151285 6.121329 4.804916 4.581592 3.434321 24 C 4.806944 3.620168 2.409956 2.776233 2.393211 25 C 3.657369 2.343332 1.398478 2.413092 2.773087 26 H 3.964563 2.538399 2.144202 3.389977 3.856336 27 H 5.755362 4.475593 3.387601 3.860445 3.379036 28 H 4.857439 4.563618 3.380881 2.127005 1.082861 29 H 2.544093 2.733662 2.162290 1.080777 2.137593 30 H 1.087235 2.016883 3.266632 3.898305 5.281783 31 H 1.092686 2.087971 2.720869 2.826153 4.154753 32 H 1.092690 2.088206 2.722120 2.824570 4.153373 33 O 7.117178 6.267108 5.015587 4.610613 3.540845 34 H 7.948803 7.147848 5.866192 5.339616 4.152295 6 7 8 9 10 6 C 0.000000 7 C 1.465693 0.000000 8 C 2.510481 1.382866 0.000000 9 C 3.835091 2.492513 1.420386 0.000000 10 C 4.958430 3.763588 2.459567 1.425537 0.000000 11 C 6.223891 4.936065 3.729288 2.449019 1.371703 12 C 6.608503 5.198937 4.247217 2.827607 2.401714 13 C 5.842944 4.391577 3.761439 2.444077 2.784543 14 C 4.475548 3.021363 2.512757 1.426021 2.424150 15 H 4.138590 2.741854 2.766500 2.175885 3.414135 16 H 6.499165 5.060683 4.644666 3.425310 3.864994 17 N 8.011478 6.592337 5.663333 4.243793 3.695422 18 O 8.802181 7.430665 6.357377 4.974332 4.103010 19 O 8.565978 7.118958 6.375337 4.973146 4.701412 20 H 7.093306 5.877815 4.596561 3.430106 2.137661 21 H 5.003865 4.043199 2.660618 2.164595 1.083948 22 H 2.740059 2.128731 1.084456 2.128128 2.608611 23 H 2.144039 1.079774 2.120090 2.738505 4.142237 24 C 1.404308 2.476041 3.729961 4.913895 6.143793 25 C 2.434946 3.760146 4.913096 6.182809 7.331874 26 H 3.418543 4.627049 5.847897 7.046848 8.249361 27 H 2.152033 2.669154 3.999461 4.957444 6.290637 28 H 2.155518 2.765085 2.784365 4.139326 4.741413 29 H 3.405541 4.659418 5.066373 6.466990 7.106989 30 H 6.044491 7.505057 8.272795 9.680163 10.494148 31 H 5.124818 6.523480 7.189545 8.608928 9.366223 32 H 5.126194 6.519441 7.064731 8.451841 9.117218 33 O 2.752397 2.190125 2.956683 3.667088 4.873587 34 H 3.411989 2.490612 2.848008 3.212513 4.326980 11 12 13 14 15 11 C 0.000000 12 C 1.405919 0.000000 13 C 2.433091 1.406174 0.000000 14 C 2.794042 2.407566 1.372018 0.000000 15 H 3.875714 3.380227 2.114449 1.081832 0.000000 16 H 3.407536 2.151835 1.080617 2.135481 2.439232 17 N 2.445292 1.416187 2.445221 3.699218 4.557989 18 O 2.732613 2.299408 3.573704 4.706187 5.651543 19 O 3.574291 2.300332 2.733743 4.104803 4.743240 20 H 1.080560 2.153719 3.408910 3.874472 4.956043 21 H 2.123256 3.382700 3.868488 3.408678 4.317060 22 H 3.978763 4.794473 4.571823 3.446904 3.828775 23 H 5.120782 5.093728 4.055996 2.729180 2.108496 24 C 7.334421 7.549131 6.617699 5.273495 4.701685 25 C 8.574327 8.873063 7.983424 6.635916 6.084863 26 H 9.446741 9.647690 8.675314 7.358823 6.707061 27 H 7.357515 7.370737 6.299141 5.019897 4.281003 28 H 6.109995 6.899329 6.529634 5.271288 5.334279 29 H 8.478510 9.259811 8.812788 7.502653 7.396064 30 H 11.850636 12.490592 11.853405 10.498453 10.152610 31 H 10.735326 11.431670 10.857012 9.505930 9.231870 32 H 10.472494 11.226075 10.730056 9.412329 9.218099 33 O 5.872434 5.943821 5.021565 3.811876 3.321030 34 H 5.198041 5.213856 4.346266 3.261282 2.913161 16 17 18 19 20 16 H 0.000000 17 N 2.659190 0.000000 18 O 3.901242 1.248433 0.000000 19 O 2.422426 1.248496 2.179616 0.000000 20 H 4.294258 2.662874 2.425134 3.905038 0.000000 21 H 4.948933 4.566062 4.756637 5.657084 2.455141 22 H 5.536031 6.184446 6.704671 7.036316 4.655712 23 H 4.530093 6.417466 7.384502 6.766756 6.143525 24 C 7.112511 8.912764 9.797284 9.329594 8.257777 25 C 8.491591 10.247758 11.095905 10.694278 9.450821 26 H 9.088496 10.991763 11.892364 11.354106 10.354244 27 H 6.645989 8.673081 9.648866 8.953338 8.344793 28 H 7.403234 8.299145 8.835158 9.101280 6.738882 29 H 9.625268 10.665781 11.208367 11.438024 9.076919 30 H 12.525669 13.900809 14.547156 14.549891 12.517673 31 H 11.580624 12.846343 13.454702 13.543005 11.375703 32 H 11.492870 12.624697 13.179358 13.364235 11.062117 33 O 5.488548 7.230989 8.132693 7.607174 6.817094 34 H 4.822157 6.452193 7.341205 6.829592 6.131766 21 22 23 24 25 21 H 0.000000 22 H 2.345175 0.000000 23 H 4.648659 3.069444 0.000000 24 C 6.289678 4.097906 2.600077 0.000000 25 C 7.350891 5.078531 3.982403 1.383463 0.000000 26 H 8.331059 6.096435 4.658571 2.151558 1.083293 27 H 6.610537 4.603318 2.331023 1.084252 2.133017 28 H 4.336872 2.146396 3.816410 3.384499 3.855659 29 H 6.641065 4.508429 5.530853 3.856815 3.401168 30 H 10.122048 7.921343 8.071135 5.623064 4.359494 31 H 8.952350 6.757740 7.224830 5.032472 4.021016 32 H 8.650137 6.575072 7.223044 5.038573 4.026005 33 O 5.229701 3.559370 2.330811 3.388289 4.490923 34 H 4.777940 3.507794 2.586707 4.194488 5.369407 26 27 28 29 30 26 H 0.000000 27 H 2.468454 0.000000 28 H 4.938819 4.288120 0.000000 29 H 4.293036 4.941044 2.428202 0.000000 30 H 4.428216 6.492201 5.941964 3.624675 0.000000 31 H 4.453621 6.019440 4.651886 2.342719 1.780222 32 H 4.459998 6.028384 4.652947 2.340366 1.780192 33 O 5.234044 3.446086 3.719558 5.392587 8.053264 34 H 6.133393 4.190614 4.126553 6.060821 8.915299 31 32 33 34 31 H 0.000000 32 H 1.786548 0.000000 33 O 6.848062 7.389415 0.000000 34 H 7.658665 8.152780 0.965488 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982201 1.196317 -0.087537 2 8 0 -6.287401 0.029563 -0.530348 3 6 0 -4.939882 -0.035805 -0.336469 4 6 0 -4.176451 0.967778 0.265307 5 6 0 -2.804029 0.797924 0.410699 6 6 0 -2.153303 -0.360001 -0.027476 7 6 0 -0.707510 -0.569584 0.090908 8 6 0 0.208751 0.460997 0.194280 9 6 0 1.618237 0.326755 0.081029 10 6 0 2.445006 1.484712 0.169032 11 6 0 3.810624 1.417916 0.058593 12 6 0 4.432534 0.173794 -0.146336 13 6 0 3.651696 -0.992502 -0.232205 14 6 0 2.286505 -0.917142 -0.118155 15 1 0 1.711854 -1.831948 -0.175318 16 1 0 4.139647 -1.944895 -0.382483 17 7 0 5.841884 0.094415 -0.260437 18 8 0 6.518812 1.140104 -0.177443 19 8 0 6.377230 -1.018725 -0.442280 20 1 0 4.416483 2.310014 0.127186 21 1 0 1.973347 2.447843 0.326698 22 1 0 -0.152619 1.461097 0.407017 23 1 0 -0.369532 -1.518263 -0.298567 24 6 0 -2.944519 -1.357007 -0.620804 25 6 0 -4.310122 -1.202991 -0.780115 26 1 0 -4.907797 -1.977888 -1.244702 27 1 0 -2.472739 -2.270485 -0.965162 28 1 0 -2.240221 1.588903 0.889302 29 1 0 -4.636525 1.877675 0.623774 30 1 0 -8.027042 1.032050 -0.339337 31 1 0 -6.883596 1.327361 0.992772 32 1 0 -6.619442 2.089988 -0.601084 33 8 0 -0.802891 -1.661323 1.987131 34 1 0 0.116995 -1.516295 2.241973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010704 0.0988139 0.0953429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4851284332 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.01D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000033 0.000003 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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2426 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2225 431. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584562 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000003493 -0.000001040 0.000001343 2 8 0.000000971 0.000004072 -0.000000336 3 6 0.000001073 0.000000648 0.000001612 4 6 -0.000001651 -0.000000884 0.000000729 5 6 0.000002722 -0.000004791 0.000005906 6 6 0.000003737 0.000006538 -0.000003669 7 6 0.000005021 0.000000694 -0.000001888 8 6 -0.000011734 0.000000759 -0.000004497 9 6 0.000004629 -0.000001728 0.000003331 10 6 -0.000006419 -0.000004766 0.000000912 11 6 -0.000001276 -0.000006700 0.000002839 12 6 -0.000010400 0.000003626 -0.000002260 13 6 0.000005767 0.000000328 0.000001682 14 6 0.000000221 0.000002132 0.000000969 15 1 0.000004949 0.000005170 -0.000001287 16 1 0.000002162 0.000005972 0.000000603 17 7 0.000007223 -0.000007227 0.000007225 18 8 -0.000002873 -0.000002321 0.000007855 19 8 -0.000002488 0.000001719 -0.000006571 20 1 -0.000005478 -0.000007823 0.000003498 21 1 -0.000003494 -0.000008348 0.000002130 22 1 -0.000002937 -0.000005228 -0.000003827 23 1 -0.000000380 0.000007451 -0.000003405 24 6 0.000002186 0.000004411 0.000001416 25 6 0.000001704 0.000006764 0.000001256 26 1 0.000001802 0.000010084 0.000000744 27 1 0.000001714 0.000010005 0.000000022 28 1 0.000003247 -0.000006643 -0.000001095 29 1 -0.000000282 -0.000005452 0.000000425 30 1 -0.000001175 -0.000000532 -0.000001221 31 1 0.000000865 -0.000003845 -0.000001997 32 1 -0.000002809 -0.000002970 0.000003970 33 8 0.000000703 0.000002822 -0.000005482 34 1 0.000006193 -0.000002897 -0.000010930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011734 RMS 0.000004432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011319 RMS 0.000002902 Search for a saddle point. Step number 35 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 29 30 31 32 33 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 --- -0.01337 0.00078 0.00323 0.00605 0.01211 Eigenvalues --- 0.01316 0.01682 0.01734 0.01768 0.01851 Eigenvalues --- 0.01937 0.01975 0.02008 0.02052 0.02094 Eigenvalues --- 0.02140 0.02144 0.02148 0.02161 0.02175 Eigenvalues --- 0.02190 0.02197 0.02217 0.02291 0.02309 Eigenvalues --- 0.02510 0.02663 0.04618 0.07089 0.10065 Eigenvalues --- 0.10304 0.10602 0.10804 0.11247 0.15977 Eigenvalues --- 0.15990 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16038 0.16048 Eigenvalues --- 0.16148 0.17643 0.19410 0.22003 0.22008 Eigenvalues --- 0.22118 0.22948 0.23019 0.24012 0.24072 Eigenvalues --- 0.25001 0.25004 0.25023 0.25382 0.30855 Eigenvalues --- 0.31864 0.33759 0.34441 0.34487 0.35104 Eigenvalues --- 0.35282 0.35449 0.35479 0.35510 0.35587 Eigenvalues --- 0.35662 0.35756 0.35811 0.35915 0.36152 Eigenvalues --- 0.36356 0.38506 0.39600 0.41541 0.42368 Eigenvalues --- 0.42413 0.42695 0.43226 0.43816 0.44884 Eigenvalues --- 0.45482 0.45775 0.46104 0.46621 0.47931 Eigenvalues --- 0.48597 0.51441 0.54004 0.54379 0.79679 Eigenvalues --- 0.80464 Eigenvectors required to have negative eigenvalues: R16 A25 D23 D26 D33 1 0.87804 -0.17049 -0.14961 -0.14915 -0.14028 D32 D34 D35 D25 D22 1 -0.13733 0.12167 0.11872 0.10262 0.10215 RFO step: Lambda0=1.164302136D-10 Lambda=-1.21814478D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023234 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69916 0.00000 0.00000 0.00000 0.00000 2.69917 R2 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R3 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 R4 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R5 2.57563 0.00000 0.00000 -0.00000 -0.00000 2.57563 R6 2.64031 0.00000 0.00000 0.00000 0.00000 2.64031 R7 2.64274 0.00000 0.00000 0.00001 0.00001 2.64275 R8 2.62769 -0.00000 0.00000 -0.00000 -0.00000 2.62769 R9 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R10 2.64307 -0.00001 0.00000 -0.00001 -0.00001 2.64306 R11 2.04631 0.00000 0.00000 0.00001 0.00001 2.04632 R12 2.76976 -0.00001 0.00000 -0.00004 -0.00004 2.76972 R13 2.65376 -0.00000 0.00000 0.00000 0.00000 2.65376 R14 2.61324 -0.00001 0.00000 -0.00002 -0.00002 2.61322 R15 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04047 R16 4.13874 -0.00000 0.00000 0.00016 0.00016 4.13890 R17 2.68414 0.00001 0.00000 0.00001 0.00001 2.68416 R18 2.04932 0.00000 0.00000 0.00001 0.00001 2.04933 R19 2.69387 -0.00000 0.00000 -0.00000 -0.00000 2.69387 R20 2.69479 0.00000 0.00000 0.00001 0.00001 2.69480 R21 2.59214 0.00000 0.00000 0.00000 0.00000 2.59214 R22 2.04836 0.00000 0.00000 0.00000 0.00000 2.04837 R23 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R24 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R25 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R26 2.67621 0.00001 0.00000 -0.00000 -0.00000 2.67621 R27 2.59274 0.00000 0.00000 -0.00000 -0.00000 2.59274 R28 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R29 2.04437 -0.00000 0.00000 -0.00001 -0.00001 2.04436 R30 2.35920 -0.00000 0.00000 0.00000 0.00000 2.35920 R31 2.35932 -0.00001 0.00000 -0.00000 -0.00000 2.35931 R32 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R33 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R34 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R35 1.82451 -0.00000 0.00000 -0.00000 -0.00000 1.82450 A1 1.84653 0.00000 0.00000 0.00002 0.00002 1.84655 A2 1.93968 -0.00000 0.00000 -0.00000 -0.00000 1.93968 A3 1.94001 -0.00000 0.00000 -0.00001 -0.00001 1.94000 A4 1.91114 -0.00000 0.00000 0.00000 0.00000 1.91115 A5 1.91109 -0.00000 0.00000 -0.00000 -0.00000 1.91109 A6 1.91412 -0.00000 0.00000 -0.00000 -0.00000 1.91411 A7 2.06690 0.00000 0.00000 0.00000 0.00000 2.06691 A8 2.17369 -0.00000 0.00000 -0.00001 -0.00001 2.17369 A9 2.02653 0.00000 0.00000 0.00001 0.00001 2.02653 A10 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A11 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A12 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A13 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A14 2.12653 -0.00000 0.00000 -0.00001 -0.00001 2.12653 A15 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 A16 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A17 2.15557 -0.00001 0.00000 -0.00002 -0.00002 2.15555 A18 2.04654 0.00001 0.00000 0.00001 0.00001 2.04655 A19 2.08103 0.00001 0.00000 0.00001 0.00001 2.08103 A20 2.15683 -0.00001 0.00000 -0.00002 -0.00002 2.15681 A21 1.98806 0.00000 0.00000 0.00001 0.00001 1.98807 A22 1.66921 -0.00000 0.00000 0.00006 0.00006 1.66927 A23 2.06501 0.00001 0.00000 0.00004 0.00004 2.06505 A24 1.91307 0.00001 0.00000 -0.00005 -0.00005 1.91302 A25 1.45853 -0.00000 0.00000 -0.00009 -0.00009 1.45843 A26 2.19088 0.00001 0.00000 0.00002 0.00002 2.19090 A27 2.07277 -0.00000 0.00000 -0.00002 -0.00002 2.07275 A28 2.01914 -0.00000 0.00000 -0.00000 -0.00000 2.01913 A29 2.08728 -0.00001 0.00000 -0.00002 -0.00002 2.08726 A30 2.16350 0.00001 0.00000 0.00002 0.00002 2.16352 A31 2.03240 -0.00000 0.00000 -0.00000 -0.00000 2.03240 A32 2.13279 0.00000 0.00000 0.00000 0.00000 2.13279 A33 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06959 A34 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A35 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A36 2.10934 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A37 2.08496 0.00000 0.00000 0.00000 0.00000 2.08496 A38 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09119 A39 2.09620 0.00001 0.00000 0.00002 0.00002 2.09621 A40 2.09578 -0.00001 0.00000 -0.00002 -0.00002 2.09577 A41 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A42 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A43 2.10513 0.00000 0.00000 0.00000 0.00000 2.10514 A44 2.12447 0.00000 0.00000 0.00000 0.00000 2.12447 A45 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A46 2.06883 -0.00000 0.00000 -0.00000 -0.00000 2.06883 A47 2.07979 0.00001 0.00000 0.00002 0.00002 2.07982 A48 2.08109 -0.00001 0.00000 -0.00002 -0.00002 2.08107 A49 2.12231 -0.00000 0.00000 -0.00001 -0.00001 2.12230 A50 2.12441 -0.00000 0.00000 -0.00001 -0.00001 2.12440 A51 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A52 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 A53 2.09542 -0.00000 0.00000 -0.00000 -0.00000 2.09542 A54 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A55 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A56 1.68319 -0.00001 0.00000 -0.00018 -0.00018 1.68302 D1 -3.14031 -0.00000 0.00000 0.00002 0.00002 -3.14030 D2 -1.06735 0.00000 0.00000 0.00003 0.00003 -1.06733 D3 1.06980 -0.00000 0.00000 0.00001 0.00001 1.06982 D4 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D5 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13431 D6 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D7 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D8 0.00466 -0.00000 0.00000 0.00001 0.00001 0.00467 D9 -3.13445 -0.00000 0.00000 0.00001 0.00001 -3.13444 D10 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D11 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D12 0.00099 0.00000 0.00000 -0.00001 -0.00001 0.00098 D13 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14022 D14 -0.00299 -0.00000 0.00000 -0.00001 -0.00001 -0.00300 D15 -3.13172 -0.00000 0.00000 -0.00001 -0.00001 -3.13174 D16 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D17 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D18 3.12669 0.00000 0.00000 -0.00000 -0.00000 3.12669 D19 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D20 -0.02802 -0.00000 0.00000 0.00001 0.00001 -0.02801 D21 3.12428 0.00000 0.00000 0.00001 0.00001 3.12430 D22 -0.40892 0.00000 0.00000 0.00010 0.00010 -0.40881 D23 -3.14029 -0.00000 0.00000 0.00001 0.00001 -3.14028 D24 1.65156 0.00000 0.00000 0.00008 0.00008 1.65164 D25 2.72177 -0.00000 0.00000 0.00010 0.00010 2.72187 D26 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D27 -1.50094 0.00000 0.00000 0.00008 0.00008 -1.50086 D28 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D29 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D30 -3.12136 0.00000 0.00000 0.00000 0.00000 -3.12136 D31 0.01776 0.00000 0.00000 0.00001 0.00001 0.01777 D32 -2.94176 -0.00000 0.00000 -0.00002 -0.00002 -2.94177 D33 0.23178 -0.00000 0.00000 -0.00000 -0.00000 0.23177 D34 -0.22717 -0.00000 0.00000 0.00008 0.00008 -0.22709 D35 2.94636 -0.00000 0.00000 0.00009 0.00009 2.94645 D36 1.40053 0.00000 0.00000 -0.00004 -0.00004 1.40049 D37 -1.70912 0.00000 0.00000 -0.00003 -0.00003 -1.70915 D38 -2.79078 0.00001 0.00000 0.00163 0.00163 -2.78915 D39 -0.54466 -0.00000 0.00000 0.00162 0.00162 -0.54304 D40 1.51154 0.00000 0.00000 0.00162 0.00162 1.51316 D41 3.10869 -0.00000 0.00000 0.00003 0.00003 3.10871 D42 -0.03449 -0.00000 0.00000 0.00007 0.00007 -0.03442 D43 -0.06398 -0.00000 0.00000 0.00001 0.00001 -0.06396 D44 3.07603 0.00000 0.00000 0.00006 0.00006 3.07609 D45 -3.13425 0.00000 0.00000 0.00000 0.00000 -3.13424 D46 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D47 0.00882 -0.00000 0.00000 -0.00004 -0.00004 0.00878 D48 -3.13481 -0.00000 0.00000 -0.00004 -0.00004 -3.13485 D49 3.13218 -0.00000 0.00000 -0.00002 -0.00002 3.13216 D50 -0.01705 -0.00000 0.00000 -0.00002 -0.00002 -0.01708 D51 -0.01096 -0.00000 0.00000 0.00003 0.00003 -0.01093 D52 3.12300 -0.00000 0.00000 0.00002 0.00002 3.12302 D53 -0.00179 0.00000 0.00000 0.00002 0.00002 -0.00177 D54 3.13997 -0.00000 0.00000 0.00001 0.00001 3.13997 D55 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14132 D56 0.00042 -0.00000 0.00000 0.00001 0.00001 0.00043 D57 -0.00360 -0.00000 0.00000 0.00002 0.00002 -0.00359 D58 -3.14062 -0.00000 0.00000 -0.00001 -0.00001 -3.14062 D59 3.13783 0.00000 0.00000 0.00003 0.00003 3.13785 D60 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00082 D61 0.00148 0.00000 0.00000 -0.00003 -0.00003 0.00145 D62 -3.13370 0.00000 0.00000 -0.00002 -0.00002 -3.13372 D63 3.13850 0.00000 0.00000 -0.00001 -0.00001 3.13849 D64 0.00332 0.00000 0.00000 -0.00000 -0.00000 0.00332 D65 -0.00069 0.00000 0.00000 0.00013 0.00013 -0.00056 D66 -3.14155 0.00000 0.00000 0.00013 0.00013 -3.14143 D67 -3.13770 0.00000 0.00000 0.00011 0.00011 -3.13759 D68 0.00463 -0.00000 0.00000 0.00010 0.00010 0.00473 D69 0.00607 0.00000 0.00000 0.00001 0.00001 0.00608 D70 -3.12797 0.00000 0.00000 0.00001 0.00001 -3.12796 D71 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D72 0.00712 0.00000 0.00000 0.00001 0.00001 0.00713 D73 -0.00854 0.00000 0.00000 0.00001 0.00001 -0.00853 D74 3.13545 0.00000 0.00000 0.00000 0.00000 3.13546 D75 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D76 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002281 0.001800 NO RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-6.032504D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038830 0.078758 -0.057541 2 8 0 -0.042278 0.115898 1.370310 3 6 0 1.150629 0.032985 2.024351 4 6 0 2.391888 -0.092964 1.395416 5 6 0 3.549417 -0.172340 2.161804 6 6 0 3.513738 -0.126320 3.559238 7 6 0 4.708307 -0.224923 4.402732 8 6 0 5.887041 -0.820507 3.992660 9 6 0 6.984135 -1.145249 4.834352 10 6 0 8.126015 -1.796362 4.282707 11 6 0 9.210991 -2.141921 5.047552 12 6 0 9.214770 -1.849875 6.422799 13 6 0 8.109578 -1.202514 7.003140 14 6 0 7.029443 -0.858054 6.230423 15 1 0 6.198613 -0.349430 6.700929 16 1 0 8.125146 -0.975804 8.059594 17 7 0 10.330744 -2.201603 7.220592 18 8 0 11.304589 -2.771987 6.686854 19 8 0 10.316830 -1.934744 8.440155 20 1 0 10.064773 -2.636409 4.606935 21 1 0 8.130956 -2.025328 3.223229 22 1 0 6.020375 -1.043115 2.939701 23 1 0 4.502040 -0.172735 5.461332 24 6 0 2.254753 0.009450 4.166371 25 6 0 1.091781 0.083127 3.420693 26 1 0 0.126464 0.182136 3.902236 27 1 0 2.192046 0.055501 5.247828 28 1 0 4.497470 -0.260083 1.645962 29 1 0 2.468915 -0.127692 0.317947 30 1 0 -1.080519 0.159501 -0.358285 31 1 0 0.526528 0.916892 -0.472105 32 1 0 0.375367 -0.862663 -0.426513 33 8 0 5.007901 1.935243 4.605105 34 1 0 5.938945 1.892139 4.857020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428338 0.000000 3 C 2.398162 1.362964 0.000000 4 C 2.837069 2.443239 1.397192 0.000000 5 C 4.226590 3.689149 2.411481 1.390513 0.000000 6 C 5.073844 4.182741 2.822329 2.437578 1.398648 7 C 6.520857 5.646220 4.287224 3.798310 2.523400 8 C 7.233862 6.550603 5.199643 4.414872 3.039184 9 C 8.645858 7.934770 6.581348 5.832866 4.459412 10 C 9.434963 8.880305 7.556633 6.642156 5.299144 11 C 10.795952 10.209939 8.879156 8.002281 6.652835 12 C 11.460521 10.727760 9.376667 8.655232 7.284670 13 C 10.857782 9.995986 8.645332 8.085150 6.730145 14 C 9.506661 8.635886 7.283231 6.743114 5.397634 15 H 9.206843 8.220751 6.891935 6.534937 5.258636 16 H 11.560731 10.613442 9.278239 8.835210 7.507781 17 N 12.872426 12.132444 10.782803 10.069979 8.700324 18 O 13.501361 12.859117 11.519970 10.705733 9.347562 19 O 13.546392 12.708224 11.360183 10.762212 9.397959 20 H 11.454793 10.963732 9.656986 8.698054 7.382423 21 H 9.051853 8.649851 7.375563 6.325491 5.054769 22 H 6.852447 6.368835 5.070531 4.056294 2.732948 23 H 7.151273 6.121323 4.804906 4.581570 3.434294 24 C 4.806949 3.620171 2.409957 2.776236 2.393218 25 C 3.657378 2.343338 1.398481 2.413096 2.773092 26 H 3.964574 2.538408 2.144205 3.389981 3.856341 27 H 5.755371 4.475601 3.387605 3.860448 3.379041 28 H 4.857443 4.563623 3.380890 2.127012 1.082865 29 H 2.544091 2.733659 2.162292 1.080776 2.137588 30 H 1.087236 2.016900 3.266646 3.898309 5.281787 31 H 1.092685 2.087971 2.720861 2.826130 4.154728 32 H 1.092690 2.088200 2.722122 2.824574 4.153375 33 O 7.117324 6.267234 5.015718 4.610776 3.541017 34 H 7.948274 7.147532 5.865871 5.339003 4.151639 6 7 8 9 10 6 C 0.000000 7 C 1.465674 0.000000 8 C 2.510442 1.382857 0.000000 9 C 3.835074 2.492527 1.420394 0.000000 10 C 4.958382 3.763582 2.459558 1.425535 0.000000 11 C 6.223859 4.936075 3.729287 2.449020 1.371704 12 C 6.608509 5.198975 4.247229 2.827612 2.401716 13 C 5.842978 4.391634 3.761461 2.444082 2.784543 14 C 4.475584 3.021421 2.512783 1.426025 2.424147 15 H 4.138665 2.741938 2.766534 2.175886 3.414131 16 H 6.499224 5.060756 4.644694 3.425317 3.864995 17 N 8.011485 6.592374 5.663345 4.243797 3.695432 18 O 8.802209 7.430725 6.357419 4.974370 4.103059 19 O 8.565968 7.118975 6.375325 4.973124 4.701403 20 H 7.093256 5.877814 4.596551 3.430103 2.137659 21 H 5.003782 4.043168 2.660596 2.164591 1.083948 22 H 2.739995 2.128713 1.084461 2.128138 2.608595 23 H 2.144028 1.079770 2.120102 2.738555 4.142284 24 C 1.404309 2.476030 3.729949 4.913918 6.143794 25 C 2.434941 3.760128 4.913066 6.182814 7.331848 26 H 3.418540 4.627038 5.847881 7.046875 8.249365 27 H 2.152037 2.669156 3.999478 4.957508 6.290695 28 H 2.155516 2.765044 2.784237 4.139185 4.741194 29 H 3.405528 4.659377 5.066270 6.466881 7.106797 30 H 6.044491 7.505036 8.272728 9.680109 10.494021 31 H 5.124787 6.523423 7.189422 8.608810 9.366013 32 H 5.126186 6.519409 7.064660 8.451768 9.117077 33 O 2.752526 2.190212 2.956710 3.667081 4.873546 34 H 3.411751 2.490542 2.847501 3.212267 4.326447 11 12 13 14 15 11 C 0.000000 12 C 1.405919 0.000000 13 C 2.433089 1.406173 0.000000 14 C 2.794039 2.407565 1.372018 0.000000 15 H 3.875707 3.380221 2.114443 1.081828 0.000000 16 H 3.407534 2.151831 1.080618 2.135485 2.439231 17 N 2.445304 1.416187 2.445209 3.699209 4.557972 18 O 2.732662 2.299426 3.573706 4.706202 5.651546 19 O 3.574291 2.300318 2.733704 4.104764 4.743189 20 H 1.080558 2.153719 3.408906 3.874467 4.956035 21 H 2.123258 3.382703 3.868488 3.408677 4.317057 22 H 3.978749 4.794475 4.571839 3.446929 3.828812 23 H 5.120852 5.093823 4.056100 2.729273 2.108597 24 C 7.334448 7.549198 6.617786 5.273570 4.701788 25 C 8.574327 8.873110 7.983500 6.635981 6.084964 26 H 9.446778 9.647777 8.675422 7.358911 6.707177 27 H 7.357606 7.370866 6.299278 5.020009 4.281127 28 H 6.109780 6.899168 6.529537 5.271218 5.334281 29 H 8.478318 9.259680 8.812724 7.502614 7.396098 30 H 11.850519 12.490543 11.853418 10.498475 10.152697 31 H 10.735123 11.431546 10.856971 9.505905 9.231930 32 H 10.472352 11.225983 10.730016 9.412309 9.218136 33 O 5.872393 5.943810 5.021602 3.811928 3.321145 34 H 5.197714 5.213958 4.346763 3.261745 2.914114 16 17 18 19 20 16 H 0.000000 17 N 2.659167 0.000000 18 O 3.901223 1.248434 0.000000 19 O 2.422369 1.248495 2.179612 0.000000 20 H 4.294254 2.662893 2.425198 3.905053 0.000000 21 H 4.948935 4.566076 4.756694 5.657081 2.455140 22 H 5.536054 6.184449 6.704705 7.036300 4.655686 23 H 4.530208 6.417561 7.384625 6.766819 6.143589 24 C 7.112624 8.912837 9.797385 9.329641 8.257789 25 C 8.491700 10.247813 11.095987 10.694313 9.450801 26 H 9.088639 10.991862 11.892493 11.354181 10.354264 27 H 6.646149 8.673219 9.649037 8.953443 8.344876 28 H 7.403172 8.298981 8.834993 9.101126 6.738631 29 H 9.625245 10.665644 11.208229 11.437896 9.076681 30 H 12.525728 13.900760 14.547113 14.549844 12.517510 31 H 11.580638 12.846216 13.454557 13.542903 11.375444 32 H 11.492862 12.624600 13.179279 13.364125 11.061934 33 O 5.488616 7.230970 8.132648 7.607177 6.817035 34 H 4.822971 6.452371 7.341151 6.830063 6.131293 21 22 23 24 25 21 H 0.000000 22 H 2.345140 0.000000 23 H 4.648681 3.069450 0.000000 24 C 6.289642 4.097868 2.600080 0.000000 25 C 7.350821 5.078466 3.982404 1.383463 0.000000 26 H 8.331017 6.096384 4.658581 2.151558 1.083293 27 H 6.610560 4.603315 2.331040 1.084252 2.133019 28 H 4.336598 2.146192 3.816372 3.384507 3.855669 29 H 6.640813 4.508266 5.530825 3.856817 3.401172 30 H 10.121857 7.921218 8.071139 5.623083 4.359517 31 H 8.952066 6.757544 7.224795 5.032461 4.021013 32 H 8.649947 6.574958 7.223029 5.038576 4.026010 33 O 5.229644 3.559395 2.330792 3.388361 4.491009 34 H 4.777105 3.506916 2.587198 4.194614 5.369410 26 27 28 29 30 26 H 0.000000 27 H 2.468457 0.000000 28 H 4.938828 4.288125 0.000000 29 H 4.293040 4.941046 2.428206 0.000000 30 H 4.428246 6.492226 5.941971 3.624673 0.000000 31 H 4.453625 6.019433 4.651867 2.342692 1.780223 32 H 4.460003 6.028391 4.652955 2.340374 1.780190 33 O 5.234102 3.446094 3.719748 5.392760 8.053406 34 H 6.133567 4.191088 4.125628 6.060033 8.914836 31 32 33 34 31 H 0.000000 32 H 1.786545 0.000000 33 O 6.848197 7.389575 0.000000 34 H 7.657998 8.152181 0.965486 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982130 1.196458 -0.087568 2 8 0 -6.287394 0.029634 -0.530302 3 6 0 -4.939873 -0.035784 -0.336455 4 6 0 -4.176381 0.967818 0.265218 5 6 0 -2.803965 0.797918 0.410591 6 6 0 -2.153311 -0.360074 -0.027496 7 6 0 -0.707542 -0.569687 0.090878 8 6 0 0.208716 0.460885 0.194251 9 6 0 1.618214 0.326670 0.081014 10 6 0 2.444938 1.484653 0.169058 11 6 0 3.810561 1.417913 0.058635 12 6 0 4.432523 0.173824 -0.146338 13 6 0 3.651730 -0.992493 -0.232287 14 6 0 2.286535 -0.917192 -0.118241 15 1 0 1.711924 -1.832015 -0.175457 16 1 0 4.139721 -1.944859 -0.382621 17 7 0 5.841875 0.094482 -0.260432 18 8 0 6.518816 1.140149 -0.177252 19 8 0 6.377218 -1.018630 -0.442450 20 1 0 4.416382 2.310032 0.127265 21 1 0 1.973238 2.447762 0.326743 22 1 0 -0.152675 1.460981 0.406995 23 1 0 -0.369586 -1.518403 -0.298516 24 6 0 -2.944577 -1.357104 -0.620720 25 6 0 -4.310176 -1.203042 -0.780010 26 1 0 -4.907898 -1.977954 -1.244513 27 1 0 -2.472842 -2.270633 -0.965006 28 1 0 -2.240100 1.588917 0.889101 29 1 0 -4.636403 1.877766 0.623617 30 1 0 -8.026994 1.032229 -0.339303 31 1 0 -6.883465 1.327601 0.992723 32 1 0 -6.619347 2.090061 -0.601216 33 8 0 -0.802808 -1.661455 1.987188 34 1 0 0.116703 -1.515018 2.242567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010225 0.0988145 0.0953432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4846894182 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.00D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000001 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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1241 478. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1679 879. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584599 A.U. after 10 cycles NFock= 10 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 -0.000001014 -0.000002187 0.000001509 2 8 -0.000001412 0.000004709 -0.000000358 3 6 0.000001865 0.000001808 0.000001486 4 6 -0.000001143 -0.000001354 0.000000019 5 6 -0.000000071 -0.000005285 0.000000371 6 6 -0.000000787 0.000008181 -0.000002934 7 6 0.000009421 -0.000001480 0.000002856 8 6 -0.000006575 0.000001625 -0.000004504 9 6 0.000004701 -0.000005642 0.000005478 10 6 -0.000006112 -0.000003844 0.000000848 11 6 0.000000795 -0.000005975 0.000005776 12 6 -0.000012321 0.000001994 -0.000006378 13 6 0.000005108 0.000000406 0.000001919 14 6 -0.000001275 0.000003623 -0.000004240 15 1 0.000002637 0.000006190 -0.000001322 16 1 0.000001514 0.000006113 -0.000000835 17 7 0.000011977 -0.000007590 0.000011172 18 8 -0.000008599 -0.000001333 0.000004987 19 8 -0.000001057 0.000001646 -0.000005916 20 1 -0.000004037 -0.000008511 0.000002914 21 1 -0.000002936 -0.000008253 0.000002339 22 1 -0.000001480 -0.000006068 0.000001007 23 1 0.000001750 0.000005981 -0.000001103 24 6 0.000002965 0.000004843 -0.000000318 25 6 0.000000456 0.000006298 -0.000000974 26 1 0.000001625 0.000010043 0.000000619 27 1 0.000001929 0.000009896 -0.000000313 28 1 -0.000000396 -0.000005440 -0.000000726 29 1 -0.000000938 -0.000005685 0.000000041 30 1 -0.000000935 -0.000000297 0.000001133 31 1 0.000000514 -0.000003472 -0.000002043 32 1 -0.000002829 -0.000003099 0.000003304 33 8 0.000000892 0.000004428 -0.000006868 34 1 0.000005768 -0.000002270 -0.000008947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012321 RMS 0.000004610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008963 RMS 0.000001537 Search for a saddle point. Step number 36 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 24 25 27 29 30 31 32 33 34 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 --- -0.01335 0.00059 0.00325 0.00601 0.01200 Eigenvalues --- 0.01329 0.01731 0.01732 0.01755 0.01852 Eigenvalues --- 0.01939 0.01969 0.02008 0.02050 0.02094 Eigenvalues --- 0.02137 0.02144 0.02148 0.02161 0.02175 Eigenvalues --- 0.02190 0.02198 0.02217 0.02292 0.02309 Eigenvalues --- 0.02539 0.02655 0.04549 0.07088 0.10065 Eigenvalues --- 0.10191 0.10602 0.10756 0.11180 0.15967 Eigenvalues --- 0.15987 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16038 0.16049 Eigenvalues --- 0.16148 0.17310 0.19386 0.22003 0.22007 Eigenvalues --- 0.22124 0.22948 0.23022 0.24005 0.24074 Eigenvalues --- 0.25001 0.25003 0.25023 0.25415 0.30892 Eigenvalues --- 0.31972 0.33782 0.34441 0.34490 0.35104 Eigenvalues --- 0.35292 0.35449 0.35479 0.35513 0.35587 Eigenvalues --- 0.35666 0.35757 0.35813 0.35919 0.36168 Eigenvalues --- 0.36376 0.38506 0.39607 0.41543 0.42334 Eigenvalues --- 0.42377 0.42706 0.43231 0.43800 0.44878 Eigenvalues --- 0.45472 0.45769 0.46111 0.46623 0.47931 Eigenvalues --- 0.48597 0.51433 0.54004 0.54432 0.79637 Eigenvalues --- 0.80438 Eigenvectors required to have negative eigenvalues: R16 A25 D23 D26 D32 1 0.88445 -0.16822 -0.15131 -0.14578 -0.14161 D33 D35 D34 D25 D36 1 -0.13232 0.11861 0.10932 0.09786 -0.09582 RFO step: Lambda0=4.004617297D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012039 RMS(Int)= 0.00000006 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 2.69917 -0.00000 0.00000 -0.00000 -0.00000 2.69917 R2 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 R3 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R4 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R5 2.57563 0.00000 0.00000 0.00000 0.00000 2.57563 R6 2.64031 -0.00000 0.00000 0.00000 0.00000 2.64031 R7 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64274 R8 2.62769 0.00000 0.00000 0.00000 0.00000 2.62769 R9 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R10 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R11 2.04632 0.00000 0.00000 -0.00000 -0.00000 2.04632 R12 2.76972 0.00000 0.00000 0.00001 0.00001 2.76973 R13 2.65376 -0.00000 0.00000 -0.00000 -0.00000 2.65376 R14 2.61322 -0.00000 0.00000 0.00000 0.00000 2.61322 R15 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R16 4.13890 -0.00000 0.00000 -0.00004 -0.00004 4.13886 R17 2.68416 0.00001 0.00000 0.00001 0.00001 2.68417 R18 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R19 2.69387 -0.00000 0.00000 -0.00000 -0.00000 2.69387 R20 2.69480 -0.00000 0.00000 -0.00000 -0.00000 2.69479 R21 2.59214 0.00000 0.00000 0.00000 0.00000 2.59215 R22 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R23 2.65680 -0.00000 0.00000 -0.00001 -0.00001 2.65680 R24 2.04196 -0.00000 0.00000 0.00000 0.00000 2.04196 R25 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R26 2.67621 0.00001 0.00000 0.00002 0.00002 2.67622 R27 2.59274 0.00000 0.00000 0.00000 0.00000 2.59274 R28 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R29 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R30 2.35920 -0.00001 0.00000 -0.00001 -0.00001 2.35919 R31 2.35931 -0.00001 0.00000 -0.00001 -0.00001 2.35931 R32 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R33 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R34 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R35 1.82450 -0.00000 0.00000 -0.00000 -0.00000 1.82450 A1 1.84655 0.00000 0.00000 -0.00000 -0.00000 1.84655 A2 1.93968 0.00000 0.00000 0.00000 0.00000 1.93968 A3 1.94000 0.00000 0.00000 0.00000 0.00000 1.94001 A4 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A5 1.91109 -0.00000 0.00000 -0.00000 -0.00000 1.91109 A6 1.91411 -0.00000 0.00000 -0.00000 -0.00000 1.91411 A7 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 A8 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 A9 2.02653 -0.00000 0.00000 -0.00000 -0.00000 2.02653 A10 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A11 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A12 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A13 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A14 2.12653 0.00000 0.00000 0.00000 0.00000 2.12653 A15 2.06109 0.00000 0.00000 -0.00000 -0.00000 2.06109 A16 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A17 2.15555 -0.00000 0.00000 0.00001 0.00001 2.15556 A18 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 A19 2.08103 0.00000 0.00000 -0.00000 -0.00000 2.08103 A20 2.15681 -0.00000 0.00000 -0.00000 -0.00000 2.15681 A21 1.98807 0.00000 0.00000 -0.00000 -0.00000 1.98807 A22 1.66927 -0.00000 0.00000 -0.00000 -0.00000 1.66926 A23 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06504 A24 1.91302 0.00001 0.00000 0.00004 0.00004 1.91306 A25 1.45843 -0.00000 0.00000 -0.00003 -0.00003 1.45841 A26 2.19090 -0.00000 0.00000 -0.00000 -0.00000 2.19090 A27 2.07275 0.00000 0.00000 0.00001 0.00001 2.07275 A28 2.01913 -0.00000 0.00000 -0.00000 -0.00000 2.01913 A29 2.08726 -0.00000 0.00000 0.00000 0.00000 2.08726 A30 2.16352 -0.00000 0.00000 -0.00000 -0.00000 2.16352 A31 2.03240 0.00000 0.00000 0.00000 0.00000 2.03240 A32 2.13279 -0.00000 0.00000 -0.00000 -0.00000 2.13279 A33 2.06959 0.00000 0.00000 0.00000 0.00000 2.06960 A34 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A35 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A36 2.10934 0.00000 0.00000 0.00000 0.00000 2.10934 A37 2.08496 0.00000 0.00000 0.00000 0.00000 2.08496 A38 2.09119 0.00000 0.00000 0.00001 0.00001 2.09120 A39 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A40 2.09577 -0.00000 0.00000 -0.00000 -0.00000 2.09577 A41 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A42 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A43 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A44 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A45 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A46 2.06883 -0.00000 0.00000 0.00000 0.00000 2.06883 A47 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07981 A48 2.08107 -0.00000 0.00000 -0.00000 -0.00000 2.08107 A49 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A50 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A51 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A52 2.07913 -0.00000 0.00000 -0.00000 -0.00000 2.07913 A53 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A54 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A55 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A56 1.68302 -0.00001 0.00000 -0.00006 -0.00006 1.68295 D1 -3.14030 -0.00000 0.00000 -0.00004 -0.00004 -3.14034 D2 -1.06733 -0.00000 0.00000 -0.00004 -0.00004 -1.06737 D3 1.06982 -0.00000 0.00000 -0.00004 -0.00004 1.06977 D4 -0.00509 0.00000 0.00000 0.00004 0.00004 -0.00505 D5 3.13431 0.00000 0.00000 0.00003 0.00003 3.13434 D6 -3.13919 -0.00000 0.00000 -0.00001 -0.00001 -3.13920 D7 0.00489 -0.00000 0.00000 -0.00001 -0.00001 0.00488 D8 0.00467 -0.00000 0.00000 -0.00001 -0.00001 0.00466 D9 -3.13444 -0.00000 0.00000 -0.00001 -0.00001 -3.13445 D10 -3.13854 0.00000 0.00000 0.00001 0.00001 -3.13853 D11 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D12 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D13 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D14 -0.00300 -0.00000 0.00000 -0.00001 -0.00001 -0.00301 D15 -3.13174 0.00000 0.00000 0.00001 0.00001 -3.13173 D16 3.13615 -0.00000 0.00000 -0.00001 -0.00001 3.13614 D17 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D18 3.12669 0.00000 0.00000 0.00001 0.00001 3.12669 D19 -0.00420 0.00000 0.00000 0.00002 0.00002 -0.00418 D20 -0.02801 -0.00000 0.00000 -0.00001 -0.00001 -0.02802 D21 3.12430 0.00000 0.00000 0.00000 0.00000 3.12430 D22 -0.40881 -0.00000 0.00000 0.00005 0.00005 -0.40877 D23 -3.14028 -0.00000 0.00000 0.00006 0.00006 -3.14022 D24 1.65164 0.00000 0.00000 0.00009 0.00009 1.65174 D25 2.72187 -0.00000 0.00000 0.00003 0.00003 2.72190 D26 -0.00960 -0.00000 0.00000 0.00005 0.00005 -0.00955 D27 -1.50086 0.00000 0.00000 0.00008 0.00008 -1.50078 D28 0.01000 -0.00000 0.00000 -0.00002 -0.00002 0.00998 D29 -3.13406 -0.00000 0.00000 -0.00001 -0.00001 -3.13407 D30 -3.12136 -0.00000 0.00000 -0.00001 -0.00001 -3.12137 D31 0.01777 0.00000 0.00000 0.00000 0.00000 0.01777 D32 -2.94177 -0.00000 0.00000 0.00003 0.00003 -2.94174 D33 0.23177 -0.00000 0.00000 -0.00000 -0.00000 0.23177 D34 -0.22709 -0.00000 0.00000 0.00002 0.00002 -0.22708 D35 2.94645 -0.00000 0.00000 -0.00002 -0.00002 2.94644 D36 1.40049 0.00000 0.00000 0.00000 0.00000 1.40049 D37 -1.70915 0.00000 0.00000 -0.00003 -0.00003 -1.70918 D38 -2.78915 0.00000 0.00000 0.00094 0.00094 -2.78820 D39 -0.54304 -0.00000 0.00000 0.00096 0.00096 -0.54209 D40 1.51316 0.00000 0.00000 0.00095 0.00095 1.51411 D41 3.10871 -0.00000 0.00000 -0.00004 -0.00004 3.10867 D42 -0.03442 -0.00000 0.00000 -0.00004 -0.00004 -0.03446 D43 -0.06396 0.00000 0.00000 -0.00001 -0.00001 -0.06397 D44 3.07609 -0.00000 0.00000 -0.00001 -0.00001 3.07608 D45 -3.13424 0.00000 0.00000 0.00002 0.00002 -3.13422 D46 0.00531 0.00000 0.00000 0.00002 0.00002 0.00533 D47 0.00878 0.00000 0.00000 0.00002 0.00002 0.00880 D48 -3.13485 0.00000 0.00000 0.00002 0.00002 -3.13483 D49 3.13216 -0.00000 0.00000 -0.00003 -0.00003 3.13213 D50 -0.01708 -0.00000 0.00000 -0.00003 -0.00003 -0.01711 D51 -0.01093 -0.00000 0.00000 -0.00003 -0.00003 -0.01096 D52 3.12302 -0.00000 0.00000 -0.00003 -0.00003 3.12299 D53 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D54 3.13997 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D55 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D56 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D57 -0.00359 -0.00000 0.00000 -0.00001 -0.00001 -0.00360 D58 -3.14062 -0.00000 0.00000 -0.00001 -0.00001 -3.14063 D59 3.13785 -0.00000 0.00000 -0.00001 -0.00001 3.13784 D60 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D61 0.00145 0.00000 0.00000 0.00001 0.00001 0.00146 D62 -3.13372 0.00000 0.00000 0.00002 0.00002 -3.13371 D63 3.13849 0.00000 0.00000 0.00001 0.00001 3.13850 D64 0.00332 0.00000 0.00000 0.00001 0.00001 0.00333 D65 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00055 D66 -3.14143 -0.00000 0.00000 0.00001 0.00001 -3.14142 D67 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D68 0.00473 -0.00000 0.00000 0.00002 0.00002 0.00475 D69 0.00608 0.00000 0.00000 0.00001 0.00001 0.00609 D70 -3.12796 0.00000 0.00000 0.00001 0.00001 -3.12795 D71 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D72 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D73 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D74 3.13546 0.00000 0.00000 0.00001 0.00001 3.13547 D75 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D76 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.612622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4283 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.363 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4657 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4043 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0798 -DE/DX = 0.0 ! ! R16 R(7,33) 2.1902 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4204 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0845 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4255 -DE/DX = 0.0 ! ! R20 R(9,14) 1.426 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3717 -DE/DX = 0.0 ! ! R22 R(10,21) 1.0839 -DE/DX = 0.0 ! ! R23 R(11,12) 1.4059 -DE/DX = 0.0 ! ! R24 R(11,20) 1.0806 -DE/DX = 0.0 ! ! R25 R(12,13) 1.4062 -DE/DX = 0.0 ! ! R26 R(12,17) 1.4162 -DE/DX = 0.0 ! ! R27 R(13,14) 1.372 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0806 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0818 -DE/DX = 0.0 ! ! R30 R(17,18) 1.2484 -DE/DX = 0.0 ! ! R31 R(17,19) 1.2485 -DE/DX = 0.0 ! ! R32 R(24,25) 1.3835 -DE/DX = 0.0 ! ! R33 R(24,27) 1.0843 -DE/DX = 0.0 ! ! R34 R(25,26) 1.0833 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7997 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1354 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1539 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5006 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.4972 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.6707 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.425 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5431 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.1117 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.3451 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7747 -DE/DX = 0.0 ! ! A12 A(3,4,29) 120.9959 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2292 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8409 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.0918 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.0632 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.504 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,6,24) 119.2344 -DE/DX = 0.0 ! ! A20 A(6,7,8) 123.5759 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.908 -DE/DX = 0.0 ! ! A22 A(6,7,33) 95.6418 -DE/DX = 0.0 ! ! A23 A(8,7,23) 118.3185 -DE/DX = 0.0 ! ! A24 A(8,7,33) 109.6082 -DE/DX = 0.0 ! ! A25 A(23,7,33) 83.5621 -DE/DX = 0.0 ! ! A26 A(7,8,9) 125.5294 -DE/DX = 0.0 ! ! A27 A(7,8,22) 118.7596 -DE/DX = 0.0 ! ! A28 A(9,8,22) 115.6878 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.5913 -DE/DX = 0.0 ! ! A30 A(8,9,14) 123.9608 -DE/DX = 0.0 ! ! A31 A(10,9,14) 116.4478 -DE/DX = 0.0 ! ! A32 A(9,10,11) 122.1998 -DE/DX = 0.0 ! ! A33 A(9,10,21) 118.579 -DE/DX = 0.0 ! ! A34 A(11,10,21) 119.221 -DE/DX = 0.0 ! ! A35 A(10,11,12) 119.6841 -DE/DX = 0.0 ! ! A36 A(10,11,20) 120.8564 -DE/DX = 0.0 ! ! A37 A(12,11,20) 119.4595 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.8165 -DE/DX = 0.0 ! ! A39 A(11,12,17) 120.1043 -DE/DX = 0.0 ! ! A40 A(13,12,17) 120.0787 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.1256 -DE/DX = 0.0 ! ! A42 A(12,13,16) 119.2579 -DE/DX = 0.0 ! ! A43 A(14,13,16) 120.6154 -DE/DX = 0.0 ! ! A44 A(9,14,13) 121.7233 -DE/DX = 0.0 ! ! A45 A(9,14,15) 119.7402 -DE/DX = 0.0 ! ! A46 A(13,14,15) 118.5352 -DE/DX = 0.0 ! ! A47 A(12,17,18) 119.1647 -DE/DX = 0.0 ! ! A48 A(12,17,19) 119.2365 -DE/DX = 0.0 ! ! A49 A(18,17,19) 121.5988 -DE/DX = 0.0 ! ! A50 A(6,24,25) 121.7191 -DE/DX = 0.0 ! ! A51 A(6,24,27) 119.1551 -DE/DX = 0.0 ! ! A52 A(25,24,27) 119.1256 -DE/DX = 0.0 ! ! A53 A(3,25,24) 120.0587 -DE/DX = 0.0 ! ! A54 A(3,25,26) 118.9871 -DE/DX = 0.0 ! ! A55 A(24,25,26) 120.9541 -DE/DX = 0.0 ! ! A56 A(7,33,34) 96.4297 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.9257 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1533 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.296 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.2915 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.5827 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8623 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.2803 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.2673 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.5902 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) -179.825 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) 0.0403 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) 0.0561 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.9214 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1718 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.4354 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.6882 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.4246 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.1459 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.2404 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -1.6048 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 179.0089 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -23.4233 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -179.9249 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 94.6322 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 155.9516 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -0.5501 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -85.993 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.5727 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.5683 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -178.8409 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 1.0182 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -168.5512 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 13.2796 -DE/DX = 0.0 ! ! D34 D(23,7,8,9) -13.0116 -DE/DX = 0.0 ! ! D35 D(23,7,8,22) 168.8192 -DE/DX = 0.0 ! ! D36 D(33,7,8,9) 80.2421 -DE/DX = 0.0 ! ! D37 D(33,7,8,22) -97.9271 -DE/DX = 0.0 ! ! D38 D(6,7,33,34) -159.8064 -DE/DX = 0.0 ! ! D39 D(8,7,33,34) -31.1142 -DE/DX = 0.0 ! ! D40 D(23,7,33,34) 86.6979 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 178.1161 -DE/DX = 0.0 ! ! D42 D(7,8,9,14) -1.9723 -DE/DX = 0.0 ! ! D43 D(22,8,9,10) -3.6649 -DE/DX = 0.0 ! ! D44 D(22,8,9,14) 176.2467 -DE/DX = 0.0 ! ! D45 D(8,9,10,11) -179.5789 -DE/DX = 0.0 ! ! D46 D(8,9,10,21) 0.3045 -DE/DX = 0.0 ! ! D47 D(14,9,10,11) 0.503 -DE/DX = 0.0 ! ! D48 D(14,9,10,21) -179.6136 -DE/DX = 0.0 ! ! D49 D(8,9,14,13) 179.4596 -DE/DX = 0.0 ! ! D50 D(8,9,14,15) -0.9785 -DE/DX = 0.0 ! ! D51 D(10,9,14,13) -0.6262 -DE/DX = 0.0 ! ! D52 D(10,9,14,15) 178.9357 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) -0.1015 -DE/DX = 0.0 ! ! D54 D(9,10,11,20) 179.9073 -DE/DX = 0.0 ! ! D55 D(21,10,11,12) -179.9842 -DE/DX = 0.0 ! ! D56 D(21,10,11,20) 0.0246 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) -0.2055 -DE/DX = 0.0 ! ! D58 D(10,11,12,17) -179.9445 -DE/DX = 0.0 ! ! D59 D(20,11,12,13) 179.7858 -DE/DX = 0.0 ! ! D60 D(20,11,12,17) 0.0467 -DE/DX = 0.0 ! ! D61 D(11,12,13,14) 0.0832 -DE/DX = 0.0 ! ! D62 D(11,12,13,16) -179.5491 -DE/DX = 0.0 ! ! D63 D(17,12,13,14) 179.8223 -DE/DX = 0.0 ! ! D64 D(17,12,13,16) 0.19 -DE/DX = 0.0 ! ! D65 D(11,12,17,18) -0.0321 -DE/DX = 0.0 ! ! D66 D(11,12,17,19) -179.9904 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) -179.7704 -DE/DX = 0.0 ! ! D68 D(13,12,17,19) 0.2712 -DE/DX = 0.0 ! ! D69 D(12,13,14,9) 0.3483 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) -179.2187 -DE/DX = 0.0 ! ! D71 D(16,13,14,9) 179.9756 -DE/DX = 0.0 ! ! D72 D(16,13,14,15) 0.4085 -DE/DX = 0.0 ! ! D73 D(6,24,25,3) -0.4889 -DE/DX = 0.0 ! ! D74 D(6,24,25,26) 179.6485 -DE/DX = 0.0 ! ! D75 D(27,24,25,3) 179.652 -DE/DX = 0.0 ! ! D76 D(27,24,25,26) -0.2106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038830 0.078758 -0.057541 2 8 0 -0.042278 0.115898 1.370310 3 6 0 1.150629 0.032985 2.024351 4 6 0 2.391888 -0.092964 1.395416 5 6 0 3.549417 -0.172340 2.161804 6 6 0 3.513738 -0.126320 3.559238 7 6 0 4.708307 -0.224923 4.402732 8 6 0 5.887041 -0.820507 3.992660 9 6 0 6.984135 -1.145249 4.834352 10 6 0 8.126015 -1.796362 4.282707 11 6 0 9.210991 -2.141921 5.047552 12 6 0 9.214770 -1.849875 6.422799 13 6 0 8.109578 -1.202514 7.003140 14 6 0 7.029443 -0.858054 6.230423 15 1 0 6.198613 -0.349430 6.700929 16 1 0 8.125146 -0.975804 8.059594 17 7 0 10.330744 -2.201603 7.220592 18 8 0 11.304589 -2.771987 6.686854 19 8 0 10.316830 -1.934744 8.440155 20 1 0 10.064773 -2.636409 4.606935 21 1 0 8.130956 -2.025328 3.223229 22 1 0 6.020375 -1.043115 2.939701 23 1 0 4.502040 -0.172735 5.461332 24 6 0 2.254753 0.009450 4.166371 25 6 0 1.091781 0.083127 3.420693 26 1 0 0.126464 0.182136 3.902236 27 1 0 2.192046 0.055501 5.247828 28 1 0 4.497470 -0.260083 1.645962 29 1 0 2.468915 -0.127692 0.317947 30 1 0 -1.080519 0.159501 -0.358285 31 1 0 0.526528 0.916892 -0.472105 32 1 0 0.375367 -0.862663 -0.426513 33 8 0 5.007901 1.935243 4.605105 34 1 0 5.938945 1.892139 4.857020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428338 0.000000 3 C 2.398162 1.362964 0.000000 4 C 2.837069 2.443239 1.397192 0.000000 5 C 4.226590 3.689149 2.411481 1.390513 0.000000 6 C 5.073844 4.182741 2.822329 2.437578 1.398648 7 C 6.520857 5.646220 4.287224 3.798310 2.523400 8 C 7.233862 6.550603 5.199643 4.414872 3.039184 9 C 8.645858 7.934770 6.581348 5.832866 4.459412 10 C 9.434963 8.880305 7.556633 6.642156 5.299144 11 C 10.795952 10.209939 8.879156 8.002281 6.652835 12 C 11.460521 10.727760 9.376667 8.655232 7.284670 13 C 10.857782 9.995986 8.645332 8.085150 6.730145 14 C 9.506661 8.635886 7.283231 6.743114 5.397634 15 H 9.206843 8.220751 6.891935 6.534937 5.258636 16 H 11.560731 10.613442 9.278239 8.835210 7.507781 17 N 12.872426 12.132444 10.782803 10.069979 8.700324 18 O 13.501361 12.859117 11.519970 10.705733 9.347562 19 O 13.546392 12.708224 11.360183 10.762212 9.397959 20 H 11.454793 10.963732 9.656986 8.698054 7.382423 21 H 9.051853 8.649851 7.375563 6.325491 5.054769 22 H 6.852447 6.368835 5.070531 4.056294 2.732948 23 H 7.151273 6.121323 4.804906 4.581570 3.434294 24 C 4.806949 3.620171 2.409957 2.776236 2.393218 25 C 3.657378 2.343338 1.398481 2.413096 2.773092 26 H 3.964574 2.538408 2.144205 3.389981 3.856341 27 H 5.755371 4.475601 3.387605 3.860448 3.379041 28 H 4.857443 4.563623 3.380890 2.127012 1.082865 29 H 2.544091 2.733659 2.162292 1.080776 2.137588 30 H 1.087236 2.016900 3.266646 3.898309 5.281787 31 H 1.092685 2.087971 2.720861 2.826130 4.154728 32 H 1.092690 2.088200 2.722122 2.824574 4.153375 33 O 7.117324 6.267234 5.015718 4.610776 3.541017 34 H 7.948274 7.147532 5.865871 5.339003 4.151639 6 7 8 9 10 6 C 0.000000 7 C 1.465674 0.000000 8 C 2.510442 1.382857 0.000000 9 C 3.835074 2.492527 1.420394 0.000000 10 C 4.958382 3.763582 2.459558 1.425535 0.000000 11 C 6.223859 4.936075 3.729287 2.449020 1.371704 12 C 6.608509 5.198975 4.247229 2.827612 2.401716 13 C 5.842978 4.391634 3.761461 2.444082 2.784543 14 C 4.475584 3.021421 2.512783 1.426025 2.424147 15 H 4.138665 2.741938 2.766534 2.175886 3.414131 16 H 6.499224 5.060756 4.644694 3.425317 3.864995 17 N 8.011485 6.592374 5.663345 4.243797 3.695432 18 O 8.802209 7.430725 6.357419 4.974370 4.103059 19 O 8.565968 7.118975 6.375325 4.973124 4.701403 20 H 7.093256 5.877814 4.596551 3.430103 2.137659 21 H 5.003782 4.043168 2.660596 2.164591 1.083948 22 H 2.739995 2.128713 1.084461 2.128138 2.608595 23 H 2.144028 1.079770 2.120102 2.738555 4.142284 24 C 1.404309 2.476030 3.729949 4.913918 6.143794 25 C 2.434941 3.760128 4.913066 6.182814 7.331848 26 H 3.418540 4.627038 5.847881 7.046875 8.249365 27 H 2.152037 2.669156 3.999478 4.957508 6.290695 28 H 2.155516 2.765044 2.784237 4.139185 4.741194 29 H 3.405528 4.659377 5.066270 6.466881 7.106797 30 H 6.044491 7.505036 8.272728 9.680109 10.494021 31 H 5.124787 6.523423 7.189422 8.608810 9.366013 32 H 5.126186 6.519409 7.064660 8.451768 9.117077 33 O 2.752526 2.190212 2.956710 3.667081 4.873546 34 H 3.411751 2.490542 2.847501 3.212267 4.326447 11 12 13 14 15 11 C 0.000000 12 C 1.405919 0.000000 13 C 2.433089 1.406173 0.000000 14 C 2.794039 2.407565 1.372018 0.000000 15 H 3.875707 3.380221 2.114443 1.081828 0.000000 16 H 3.407534 2.151831 1.080618 2.135485 2.439231 17 N 2.445304 1.416187 2.445209 3.699209 4.557972 18 O 2.732662 2.299426 3.573706 4.706202 5.651546 19 O 3.574291 2.300318 2.733704 4.104764 4.743189 20 H 1.080558 2.153719 3.408906 3.874467 4.956035 21 H 2.123258 3.382703 3.868488 3.408677 4.317057 22 H 3.978749 4.794475 4.571839 3.446929 3.828812 23 H 5.120852 5.093823 4.056100 2.729273 2.108597 24 C 7.334448 7.549198 6.617786 5.273570 4.701788 25 C 8.574327 8.873110 7.983500 6.635981 6.084964 26 H 9.446778 9.647777 8.675422 7.358911 6.707177 27 H 7.357606 7.370866 6.299278 5.020009 4.281127 28 H 6.109780 6.899168 6.529537 5.271218 5.334281 29 H 8.478318 9.259680 8.812724 7.502614 7.396098 30 H 11.850519 12.490543 11.853418 10.498475 10.152697 31 H 10.735123 11.431546 10.856971 9.505905 9.231930 32 H 10.472352 11.225983 10.730016 9.412309 9.218136 33 O 5.872393 5.943810 5.021602 3.811928 3.321145 34 H 5.197714 5.213958 4.346763 3.261745 2.914114 16 17 18 19 20 16 H 0.000000 17 N 2.659167 0.000000 18 O 3.901223 1.248434 0.000000 19 O 2.422369 1.248495 2.179612 0.000000 20 H 4.294254 2.662893 2.425198 3.905053 0.000000 21 H 4.948935 4.566076 4.756694 5.657081 2.455140 22 H 5.536054 6.184449 6.704705 7.036300 4.655686 23 H 4.530208 6.417561 7.384625 6.766819 6.143589 24 C 7.112624 8.912837 9.797385 9.329641 8.257789 25 C 8.491700 10.247813 11.095987 10.694313 9.450801 26 H 9.088639 10.991862 11.892493 11.354181 10.354264 27 H 6.646149 8.673219 9.649037 8.953443 8.344876 28 H 7.403172 8.298981 8.834993 9.101126 6.738631 29 H 9.625245 10.665644 11.208229 11.437896 9.076681 30 H 12.525728 13.900760 14.547113 14.549844 12.517510 31 H 11.580638 12.846216 13.454557 13.542903 11.375444 32 H 11.492862 12.624600 13.179279 13.364125 11.061934 33 O 5.488616 7.230970 8.132648 7.607177 6.817035 34 H 4.822971 6.452371 7.341151 6.830063 6.131293 21 22 23 24 25 21 H 0.000000 22 H 2.345140 0.000000 23 H 4.648681 3.069450 0.000000 24 C 6.289642 4.097868 2.600080 0.000000 25 C 7.350821 5.078466 3.982404 1.383463 0.000000 26 H 8.331017 6.096384 4.658581 2.151558 1.083293 27 H 6.610560 4.603315 2.331040 1.084252 2.133019 28 H 4.336598 2.146192 3.816372 3.384507 3.855669 29 H 6.640813 4.508266 5.530825 3.856817 3.401172 30 H 10.121857 7.921218 8.071139 5.623083 4.359517 31 H 8.952066 6.757544 7.224795 5.032461 4.021013 32 H 8.649947 6.574958 7.223029 5.038576 4.026010 33 O 5.229644 3.559395 2.330792 3.388361 4.491009 34 H 4.777105 3.506916 2.587198 4.194614 5.369410 26 27 28 29 30 26 H 0.000000 27 H 2.468457 0.000000 28 H 4.938828 4.288125 0.000000 29 H 4.293040 4.941046 2.428206 0.000000 30 H 4.428246 6.492226 5.941971 3.624673 0.000000 31 H 4.453625 6.019433 4.651867 2.342692 1.780223 32 H 4.460003 6.028391 4.652955 2.340374 1.780190 33 O 5.234102 3.446094 3.719748 5.392760 8.053406 34 H 6.133567 4.191088 4.125628 6.060033 8.914836 31 32 33 34 31 H 0.000000 32 H 1.786545 0.000000 33 O 6.848197 7.389575 0.000000 34 H 7.657998 8.152181 0.965486 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982130 1.196458 -0.087568 2 8 0 -6.287394 0.029634 -0.530302 3 6 0 -4.939873 -0.035784 -0.336455 4 6 0 -4.176381 0.967818 0.265218 5 6 0 -2.803965 0.797918 0.410591 6 6 0 -2.153311 -0.360074 -0.027496 7 6 0 -0.707542 -0.569687 0.090878 8 6 0 0.208716 0.460885 0.194251 9 6 0 1.618214 0.326670 0.081014 10 6 0 2.444938 1.484653 0.169058 11 6 0 3.810561 1.417913 0.058635 12 6 0 4.432523 0.173824 -0.146338 13 6 0 3.651730 -0.992493 -0.232287 14 6 0 2.286535 -0.917192 -0.118241 15 1 0 1.711924 -1.832015 -0.175457 16 1 0 4.139721 -1.944859 -0.382621 17 7 0 5.841875 0.094482 -0.260432 18 8 0 6.518816 1.140149 -0.177252 19 8 0 6.377218 -1.018630 -0.442450 20 1 0 4.416382 2.310032 0.127265 21 1 0 1.973238 2.447762 0.326743 22 1 0 -0.152675 1.460981 0.406995 23 1 0 -0.369586 -1.518403 -0.298516 24 6 0 -2.944577 -1.357104 -0.620720 25 6 0 -4.310176 -1.203042 -0.780010 26 1 0 -4.907898 -1.977954 -1.244513 27 1 0 -2.472842 -2.270633 -0.965006 28 1 0 -2.240100 1.588917 0.889101 29 1 0 -4.636403 1.877766 0.623617 30 1 0 -8.026994 1.032229 -0.339303 31 1 0 -6.883465 1.327601 0.992723 32 1 0 -6.619347 2.090061 -0.601216 33 8 0 -0.802808 -1.661455 1.987188 34 1 0 0.116703 -1.515018 2.242567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010225 0.0988145 0.0953432 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16272 -19.14196 -19.14193 -19.03125 -14.53530 Alpha occ. eigenvalues -- -10.24038 -10.22197 -10.21793 -10.19900 -10.19783 Alpha occ. eigenvalues -- -10.18938 -10.18877 -10.18055 -10.17933 -10.17837 Alpha occ. eigenvalues -- -10.17818 -10.17811 -10.17682 -10.17426 -10.15636 Alpha occ. eigenvalues -- -1.20755 -1.07452 -1.03181 -0.88300 -0.87252 Alpha occ. eigenvalues -- -0.86209 -0.82134 -0.78741 -0.76329 -0.75892 Alpha occ. eigenvalues -- -0.74774 -0.71179 -0.67631 -0.63111 -0.62090 Alpha occ. eigenvalues -- -0.60920 -0.58691 -0.56247 -0.55262 -0.54000 Alpha occ. eigenvalues -- -0.52229 -0.51408 -0.50591 -0.48527 -0.47483 Alpha occ. eigenvalues -- -0.47403 -0.45741 -0.45211 -0.44569 -0.43507 Alpha occ. eigenvalues -- -0.43211 -0.42058 -0.39668 -0.39494 -0.38782 Alpha occ. eigenvalues -- -0.38582 -0.36976 -0.36373 -0.35868 -0.34562 Alpha occ. eigenvalues -- -0.34034 -0.33328 -0.31451 -0.31099 -0.30985 Alpha occ. eigenvalues -- -0.28681 -0.27262 -0.26797 -0.26459 -0.22386 Alpha occ. eigenvalues -- -0.21981 -0.18343 Alpha virt. eigenvalues -- -0.09764 -0.03916 -0.01986 -0.01878 0.00379 Alpha virt. eigenvalues -- 0.00997 0.01054 0.01724 0.02416 0.02722 Alpha virt. eigenvalues -- 0.03657 0.04019 0.04312 0.04497 0.04609 Alpha virt. eigenvalues -- 0.05010 0.05733 0.06346 0.06518 0.07233 Alpha virt. eigenvalues -- 0.07759 0.08305 0.08722 0.08823 0.09306 Alpha virt. eigenvalues -- 0.09553 0.10149 0.11115 0.11491 0.12124 Alpha virt. eigenvalues -- 0.12276 0.12653 0.12977 0.13330 0.13793 Alpha virt. eigenvalues -- 0.13875 0.14299 0.14671 0.14777 0.15075 Alpha virt. eigenvalues -- 0.15125 0.15683 0.15968 0.16313 0.16725 Alpha virt. eigenvalues -- 0.16972 0.17296 0.17848 0.18239 0.18391 Alpha virt. eigenvalues -- 0.18860 0.19386 0.19566 0.19631 0.19972 Alpha virt. eigenvalues -- 0.20209 0.20504 0.20860 0.21080 0.21204 Alpha virt. eigenvalues -- 0.21799 0.22080 0.22227 0.22311 0.22845 Alpha virt. eigenvalues -- 0.22939 0.23319 0.23884 0.24033 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0.000000 -0.000001 0.000032 20 H -0.000262 0.528326 -0.006378 -0.000072 0.000001 0.000007 21 H 0.000055 -0.006378 0.556727 0.006991 0.000041 -0.000323 22 H 0.000000 -0.000072 0.006991 0.590776 0.008236 -0.003251 23 H -0.000001 0.000001 0.000041 0.008236 0.617646 -0.082450 24 C 0.000032 0.000007 -0.000323 -0.003251 -0.082450 11.400930 25 C 0.000001 0.000001 0.000084 0.001090 -0.017589 -1.490363 26 H -0.000000 0.000000 0.000000 -0.000000 -0.000045 -0.043899 27 H -0.000000 0.000000 0.000000 0.000068 0.006026 0.423516 28 H 0.000000 0.000000 -0.000037 0.002965 -0.000283 0.037481 29 H -0.000000 -0.000000 0.000000 0.000049 0.000025 -0.011782 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000586 31 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.002151 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.004408 33 O 0.000001 0.000001 0.000062 -0.000254 -0.061138 0.031000 34 H 0.000002 -0.000000 -0.000003 -0.000293 0.000292 0.005491 25 26 27 28 29 30 1 C 0.075942 -0.000999 -0.000189 0.000568 -0.003137 0.406291 2 O -0.589047 0.007083 -0.000615 -0.000459 -0.007351 -0.045785 3 C -0.016801 -0.069367 0.017260 -0.004571 -0.140058 0.014901 4 C -2.017520 0.014371 -0.002458 -0.020575 0.406559 0.000253 5 C 0.998281 -0.003423 0.004248 0.355400 0.054582 -0.001120 6 C 0.975633 0.001257 -0.076512 0.006022 0.044111 -0.000510 7 C -1.019731 -0.000629 -0.025327 0.000855 -0.001821 -0.000083 8 C -0.125707 0.000298 0.000429 -0.029024 0.000779 -0.000018 9 C -0.103561 0.000017 -0.006292 -0.003012 -0.000116 -0.000001 10 C 0.012724 0.000022 -0.000808 -0.006718 -0.000064 -0.000000 11 C -0.005226 0.000002 -0.000000 0.000098 -0.000011 0.000000 12 C -0.003110 -0.000001 -0.000050 -0.000239 0.000001 -0.000000 13 C -0.002575 0.000000 -0.000188 0.001139 0.000000 0.000000 14 C -0.082477 -0.000090 0.000333 0.002270 0.000079 -0.000000 15 H 0.000071 0.000000 -0.000027 0.000013 -0.000000 0.000000 16 H -0.000013 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 N 0.000017 0.000000 0.000000 0.000000 -0.000000 0.000000 18 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 O 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000084 0.000000 0.000000 -0.000037 0.000000 0.000000 22 H 0.001090 -0.000000 0.000068 0.002965 0.000049 0.000000 23 H -0.017589 -0.000045 0.006026 -0.000283 0.000025 0.000000 24 C -1.490363 -0.043899 0.423516 0.037481 -0.011782 -0.000586 25 C 9.222587 0.445614 0.000237 -0.008889 0.004055 -0.002445 26 H 0.445614 0.550828 -0.006087 0.000101 -0.000327 -0.000041 27 H 0.000237 -0.006087 0.562436 -0.000470 0.000096 -0.000000 28 H -0.008889 0.000101 -0.000470 0.568570 -0.006191 -0.000002 29 H 0.004055 -0.000327 0.000096 -0.006191 0.550408 0.000268 30 H -0.002445 -0.000041 -0.000000 -0.000002 0.000268 0.531782 31 H 0.009383 0.000082 -0.000001 0.000030 -0.001162 -0.025429 32 H 0.010888 0.000079 -0.000002 0.000058 -0.001673 -0.025228 33 O 0.096363 0.000040 0.002953 -0.002233 0.000053 0.000000 34 H -0.000596 0.000001 -0.000025 -0.000020 -0.000001 -0.000000 31 32 33 34 1 C 0.411930 0.412367 -0.001022 0.000014 2 O -0.033007 -0.033194 -0.000016 -0.000000 3 C -0.027794 -0.033849 -0.014370 0.002393 4 C 0.006276 0.007813 -0.079996 -0.000976 5 C 0.010825 0.016417 0.346981 0.006459 6 C 0.000672 0.000235 -0.392157 0.078140 7 C -0.000079 -0.000055 0.040630 0.056275 8 C 0.000151 -0.000062 0.025140 -0.071307 9 C -0.000005 0.000006 -0.155922 -0.080598 10 C 0.000003 -0.000000 0.033554 -0.033367 11 C 0.000000 -0.000000 -0.000823 -0.004709 12 C 0.000000 0.000000 0.002581 0.001392 13 C -0.000000 -0.000000 0.070977 0.025248 14 C -0.000004 -0.000000 -0.111719 0.043140 15 H 0.000000 -0.000000 -0.000401 -0.001387 16 H -0.000000 0.000000 -0.000030 0.000023 17 N 0.000000 -0.000000 0.000017 -0.000005 18 O 0.000000 -0.000000 0.000000 0.000000 19 O 0.000000 -0.000000 0.000001 0.000002 20 H 0.000000 0.000000 0.000001 -0.000000 21 H 0.000000 -0.000000 0.000062 -0.000003 22 H 0.000000 -0.000000 -0.000254 -0.000293 23 H -0.000000 0.000000 -0.061138 0.000292 24 C -0.002151 -0.004408 0.031000 0.005491 25 C 0.009383 0.010888 0.096363 -0.000596 26 H 0.000082 0.000079 0.000040 0.000001 27 H -0.000001 -0.000002 0.002953 -0.000025 28 H 0.000030 0.000058 -0.002233 -0.000020 29 H -0.001162 -0.001673 0.000053 -0.000001 30 H -0.025429 -0.025228 0.000000 -0.000000 31 H 0.546502 -0.044847 0.000005 -0.000000 32 H -0.044847 0.547655 -0.000001 0.000000 33 O 0.000005 -0.000001 8.817422 0.217954 34 H -0.000000 0.000000 0.217954 0.534811 Mulliken charges: 1 1 C -0.158238 2 O -0.482627 3 C 0.344322 4 C -0.035611 5 C -1.268913 6 C 1.032933 7 C 0.118278 8 C -0.160917 9 C 1.007210 10 C -0.461242 11 C -0.307281 12 C 0.595172 13 C -0.688070 14 C -0.508848 15 H 0.110896 16 H 0.133971 17 N -0.053880 18 O -0.273951 19 O -0.273708 20 H 0.133249 21 H 0.105001 22 H 0.085027 23 H 0.107154 24 C 0.040881 25 C -0.367318 26 H 0.105112 27 H 0.101447 28 H 0.107152 29 H 0.112629 30 H 0.147753 31 H 0.148619 32 H 0.147801 33 O -0.865655 34 H 0.221654 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285935 2 O -0.482627 3 C 0.344322 4 C 0.077019 5 C -1.161761 6 C 1.032933 7 C 0.225432 8 C -0.075890 9 C 1.007210 10 C -0.356241 11 C -0.174033 12 C 0.595172 13 C -0.554100 14 C -0.397952 17 N -0.053880 18 O -0.273951 19 O -0.273708 24 C 0.142328 25 C -0.262206 33 O -0.644001 Electronic spatial extent (au): = 10558.4953 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4497 Y= 6.8099 Z= -4.9252 Tot= 15.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.8897 YY= -123.2333 ZZ= -138.4106 XY= -18.3125 XZ= 10.1824 YZ= 15.7589 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0452 YY= 34.6112 ZZ= 19.4339 XY= -18.3125 XZ= 10.1824 YZ= 15.7589 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -844.5624 YYY= 30.6456 ZZZ= -34.6986 XYY= -22.1955 XXY= 80.7186 XXZ= 49.5848 XZZ= 25.7839 YZZ= 25.4376 YYZ= -26.1618 XYZ= -25.0913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16634.0469 YYYY= -946.3432 ZZZZ= -506.0422 XXXY= -623.6520 XXXZ= 134.4097 YYYX= -42.8765 YYYZ= 79.8969 ZZZX= 35.4130 ZZZY= 58.6374 XXYY= -2271.6565 XXZZ= -2238.6039 YYZZ= -279.6573 XXYZ= 30.2144 YYXZ= 47.2944 ZZXY= -36.9468 N-N= 1.367484689418D+03 E-N=-4.937752724927D+03 KE= 9.322038545112D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN\ 30-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) S CRF=(PCM,Solvent=Water) FREQ\\C15H14O4N(-1) (E) intermediate E1cB TS2 (H2O)\\-1,1\C,-0.0388300961,0.0787577964,-0.0575413092\O,-0.0422778949 ,0.1158979652,1.3703096115\C,1.1506286111,0.0329849252,2.0243505475\C, 2.3918876714,-0.0929639775,1.395415778\C,3.5494172671,-0.1723401202,2. 1618036627\C,3.5137376468,-0.1263203424,3.5592384771\C,4.7083073155,-0 .2249229067,4.4027317613\C,5.8870408819,-0.8205070564,3.9926600291\C,6 .9841354686,-1.1452486785,4.8343524685\C,8.1260152732,-1.7963615203,4. 28270725\C,9.2109913753,-2.1419211097,5.0475518347\C,9.2147696092,-1.8 4987544,6.4227988204\C,8.1095776167,-1.2025141439,7.0031396887\C,7.029 443238,-0.8580535619,6.2304233007\H,6.1986125128,-0.3494303181,6.70092 88959\H,8.1251459134,-0.9758043215,8.059593956\N,10.3307444241,-2.2016 028149,7.220592152\O,11.3045885959,-2.771987056,6.6868536297\O,10.3168 298975,-1.9347440879,8.4401549054\H,10.0647734892,-2.6364091521,4.6069 348948\H,8.1309562937,-2.0253275102,3.2232292018\H,6.0203749096,-1.043 1154726,2.9397008223\H,4.5020400433,-0.1727354219,5.4613317691\C,2.254 7530933,0.0094497686,4.1663705248\C,1.0917807901,0.0831271341,3.420692 6037\H,0.1264644445,0.1821364532,3.9022363129\H,2.1920460503,0.0555005 309,5.2478281443\H,4.4974701657,-0.2600831827,1.645962076\H,2.46891517 61,-0.1276915762,0.3179474095\H,-1.080518733,0.1595013094,-0.358284832 4\H,0.5265276914,0.9168922225,-0.4721047415\H,0.3753666899,-0.86266283 16,-0.4265128224\O,5.0079006921,1.9352427342,4.6051049066\H,5.93894499 17,1.8921388065,4.8570200999\\Version=ES64L-G16RevC.01\State=1-A\HF=-9 35.9525846\RMSD=2.259e-09\RMSF=4.610e-06\Dipole=-3.9726314,-1.9198407, -3.9314836\Quadrupole=-22.7114446,-0.2734757,22.9849203,20.2452217,-24 .8924321,8.4310499\PG=C01 [X(C15H14N1O4)]\\@ The archive entry for this job was punched. ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 1 days 9 hours 9 minutes 31.3 seconds. Elapsed time: 0 days 2 hours 5 minutes 25.2 seconds. File lengths (MBytes): RWF= 396 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 17:10:53 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-1704971/237295/Gau-401984.chk" --------------------------------------------- C15H14O4N(-1) (E) intermediate E1cB TS2 (H2O) --------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0388300961,0.0787577964,-0.0575413092 O,0,-0.0422778949,0.1158979652,1.3703096115 C,0,1.1506286111,0.0329849252,2.0243505475 C,0,2.3918876714,-0.0929639775,1.395415778 C,0,3.5494172671,-0.1723401202,2.1618036627 C,0,3.5137376468,-0.1263203424,3.5592384771 C,0,4.7083073155,-0.2249229067,4.4027317613 C,0,5.8870408819,-0.8205070564,3.9926600291 C,0,6.9841354686,-1.1452486785,4.8343524685 C,0,8.1260152732,-1.7963615203,4.28270725 C,0,9.2109913753,-2.1419211097,5.0475518347 C,0,9.2147696092,-1.84987544,6.4227988204 C,0,8.1095776167,-1.2025141439,7.0031396887 C,0,7.029443238,-0.8580535619,6.2304233007 H,0,6.1986125128,-0.3494303181,6.7009288959 H,0,8.1251459134,-0.9758043215,8.059593956 N,0,10.3307444241,-2.2016028149,7.220592152 O,0,11.3045885959,-2.771987056,6.6868536297 O,0,10.3168298975,-1.9347440879,8.4401549054 H,0,10.0647734892,-2.6364091521,4.6069348948 H,0,8.1309562937,-2.0253275102,3.2232292018 H,0,6.0203749096,-1.0431154726,2.9397008223 H,0,4.5020400433,-0.1727354219,5.4613317691 C,0,2.2547530933,0.0094497686,4.1663705248 C,0,1.0917807901,0.0831271341,3.4206926037 H,0,0.1264644445,0.1821364532,3.9022363129 H,0,2.1920460503,0.0555005309,5.2478281443 H,0,4.4974701657,-0.2600831827,1.645962076 H,0,2.4689151761,-0.1276915762,0.3179474095 H,0,-1.080518733,0.1595013094,-0.3582848324 H,0,0.5265276914,0.9168922225,-0.4721047415 H,0,0.3753666899,-0.8626628316,-0.4265128224 O,0,5.0079006921,1.9352427342,4.6051049066 H,0,5.9389449917,1.8921388065,4.8570200999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4283 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.363 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.3985 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4657 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4043 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.1902 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.426 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3717 calculate D2E/DX2 analytically ! ! R22 R(10,21) 1.0839 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.4059 calculate D2E/DX2 analytically ! ! R24 R(11,20) 1.0806 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.4062 calculate D2E/DX2 analytically ! ! R26 R(12,17) 1.4162 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.372 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0806 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0818 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.2484 calculate D2E/DX2 analytically ! ! R31 R(17,19) 1.2485 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.3835 calculate D2E/DX2 analytically ! ! R33 R(24,27) 1.0843 calculate D2E/DX2 analytically ! ! R34 R(25,26) 1.0833 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7997 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.1354 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1539 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5006 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.4972 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.6707 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.425 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.5431 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.1117 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.3451 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7747 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 120.9959 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.2292 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8409 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.0918 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.0632 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.504 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.2589 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 119.2344 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 123.5759 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.908 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 95.6418 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 118.3185 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 109.6082 calculate D2E/DX2 analytically ! ! A25 A(23,7,33) 83.5621 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 125.5294 calculate D2E/DX2 analytically ! ! A27 A(7,8,22) 118.7596 calculate D2E/DX2 analytically ! ! A28 A(9,8,22) 115.6878 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 119.5913 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 123.9608 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 116.4478 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 122.1998 calculate D2E/DX2 analytically ! ! A33 A(9,10,21) 118.579 calculate D2E/DX2 analytically ! ! A34 A(11,10,21) 119.221 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 119.6841 calculate D2E/DX2 analytically ! ! A36 A(10,11,20) 120.8564 calculate D2E/DX2 analytically ! ! A37 A(12,11,20) 119.4595 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 119.8165 calculate D2E/DX2 analytically ! ! A39 A(11,12,17) 120.1043 calculate D2E/DX2 analytically ! ! A40 A(13,12,17) 120.0787 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 120.1256 calculate D2E/DX2 analytically ! ! A42 A(12,13,16) 119.2579 calculate D2E/DX2 analytically ! ! A43 A(14,13,16) 120.6154 calculate D2E/DX2 analytically ! ! A44 A(9,14,13) 121.7233 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 119.7402 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 118.5352 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 119.1647 calculate D2E/DX2 analytically ! ! A48 A(12,17,19) 119.2365 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 121.5988 calculate D2E/DX2 analytically ! ! A50 A(6,24,25) 121.7191 calculate D2E/DX2 analytically ! ! A51 A(6,24,27) 119.1551 calculate D2E/DX2 analytically ! ! A52 A(25,24,27) 119.1256 calculate D2E/DX2 analytically ! ! A53 A(3,25,24) 120.0587 calculate D2E/DX2 analytically ! ! A54 A(3,25,26) 118.9871 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 120.9541 calculate D2E/DX2 analytically ! ! A56 A(7,33,34) 96.4297 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.9257 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.1533 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.296 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.2915 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) 179.5827 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.8623 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.2803 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.2673 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.5902 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) -179.825 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) 0.0403 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) 0.0561 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.9214 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1718 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.4354 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.6882 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.4246 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.1459 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.2404 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -1.6048 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 179.0089 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -23.4233 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) -179.9249 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) 94.6322 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 155.9516 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -0.5501 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) -85.993 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.5727 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.5683 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -178.8409 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 1.0182 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -168.5512 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) 13.2796 calculate D2E/DX2 analytically ! ! D34 D(23,7,8,9) -13.0116 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,22) 168.8192 calculate D2E/DX2 analytically ! ! D36 D(33,7,8,9) 80.2421 calculate D2E/DX2 analytically ! ! D37 D(33,7,8,22) -97.9271 calculate D2E/DX2 analytically ! ! D38 D(6,7,33,34) -159.8064 calculate D2E/DX2 analytically ! ! D39 D(8,7,33,34) -31.1142 calculate D2E/DX2 analytically ! ! D40 D(23,7,33,34) 86.6979 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) 178.1161 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,14) -1.9723 calculate D2E/DX2 analytically ! ! D43 D(22,8,9,10) -3.6649 calculate D2E/DX2 analytically ! ! D44 D(22,8,9,14) 176.2467 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,11) -179.5789 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,21) 0.3045 calculate D2E/DX2 analytically ! ! D47 D(14,9,10,11) 0.503 calculate D2E/DX2 analytically ! ! D48 D(14,9,10,21) -179.6136 calculate D2E/DX2 analytically ! ! D49 D(8,9,14,13) 179.4596 calculate D2E/DX2 analytically ! ! D50 D(8,9,14,15) -0.9785 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,13) -0.6262 calculate D2E/DX2 analytically ! ! D52 D(10,9,14,15) 178.9357 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,12) -0.1015 calculate D2E/DX2 analytically ! ! D54 D(9,10,11,20) 179.9073 calculate D2E/DX2 analytically ! ! D55 D(21,10,11,12) -179.9842 calculate D2E/DX2 analytically ! ! D56 D(21,10,11,20) 0.0246 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,13) -0.2055 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,17) -179.9445 calculate D2E/DX2 analytically ! ! D59 D(20,11,12,13) 179.7858 calculate D2E/DX2 analytically ! ! D60 D(20,11,12,17) 0.0467 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,14) 0.0832 calculate D2E/DX2 analytically ! ! D62 D(11,12,13,16) -179.5491 calculate D2E/DX2 analytically ! ! D63 D(17,12,13,14) 179.8223 calculate D2E/DX2 analytically ! ! D64 D(17,12,13,16) 0.19 calculate D2E/DX2 analytically ! ! D65 D(11,12,17,18) -0.0321 calculate D2E/DX2 analytically ! ! D66 D(11,12,17,19) -179.9904 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,18) -179.7704 calculate D2E/DX2 analytically ! ! D68 D(13,12,17,19) 0.2712 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,9) 0.3483 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) -179.2187 calculate D2E/DX2 analytically ! ! D71 D(16,13,14,9) 179.9756 calculate D2E/DX2 analytically ! ! D72 D(16,13,14,15) 0.4085 calculate D2E/DX2 analytically ! ! D73 D(6,24,25,3) -0.4889 calculate D2E/DX2 analytically ! ! D74 D(6,24,25,26) 179.6485 calculate D2E/DX2 analytically ! ! D75 D(27,24,25,3) 179.652 calculate D2E/DX2 analytically ! ! D76 D(27,24,25,26) -0.2106 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 -0.038830 0.078758 -0.057541 2 8 0 -0.042278 0.115898 1.370310 3 6 0 1.150629 0.032985 2.024351 4 6 0 2.391888 -0.092964 1.395416 5 6 0 3.549417 -0.172340 2.161804 6 6 0 3.513738 -0.126320 3.559238 7 6 0 4.708307 -0.224923 4.402732 8 6 0 5.887041 -0.820507 3.992660 9 6 0 6.984135 -1.145249 4.834352 10 6 0 8.126015 -1.796362 4.282707 11 6 0 9.210991 -2.141921 5.047552 12 6 0 9.214770 -1.849875 6.422799 13 6 0 8.109578 -1.202514 7.003140 14 6 0 7.029443 -0.858054 6.230423 15 1 0 6.198613 -0.349430 6.700929 16 1 0 8.125146 -0.975804 8.059594 17 7 0 10.330744 -2.201603 7.220592 18 8 0 11.304589 -2.771987 6.686854 19 8 0 10.316830 -1.934744 8.440155 20 1 0 10.064773 -2.636409 4.606935 21 1 0 8.130956 -2.025328 3.223229 22 1 0 6.020375 -1.043115 2.939701 23 1 0 4.502040 -0.172735 5.461332 24 6 0 2.254753 0.009450 4.166371 25 6 0 1.091781 0.083127 3.420693 26 1 0 0.126464 0.182136 3.902236 27 1 0 2.192046 0.055501 5.247828 28 1 0 4.497470 -0.260083 1.645962 29 1 0 2.468915 -0.127692 0.317947 30 1 0 -1.080519 0.159501 -0.358285 31 1 0 0.526528 0.916892 -0.472105 32 1 0 0.375367 -0.862663 -0.426513 33 8 0 5.007901 1.935243 4.605105 34 1 0 5.938945 1.892139 4.857020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428338 0.000000 3 C 2.398162 1.362964 0.000000 4 C 2.837069 2.443239 1.397192 0.000000 5 C 4.226590 3.689149 2.411481 1.390513 0.000000 6 C 5.073844 4.182741 2.822329 2.437578 1.398648 7 C 6.520857 5.646220 4.287224 3.798310 2.523400 8 C 7.233862 6.550603 5.199643 4.414872 3.039184 9 C 8.645858 7.934770 6.581348 5.832866 4.459412 10 C 9.434963 8.880305 7.556633 6.642156 5.299144 11 C 10.795952 10.209939 8.879156 8.002281 6.652835 12 C 11.460521 10.727760 9.376667 8.655232 7.284670 13 C 10.857782 9.995986 8.645332 8.085150 6.730145 14 C 9.506661 8.635886 7.283231 6.743114 5.397634 15 H 9.206843 8.220751 6.891935 6.534937 5.258636 16 H 11.560731 10.613442 9.278239 8.835210 7.507781 17 N 12.872426 12.132444 10.782803 10.069979 8.700324 18 O 13.501361 12.859117 11.519970 10.705733 9.347562 19 O 13.546392 12.708224 11.360183 10.762212 9.397959 20 H 11.454793 10.963732 9.656986 8.698054 7.382423 21 H 9.051853 8.649851 7.375563 6.325491 5.054769 22 H 6.852447 6.368835 5.070531 4.056294 2.732948 23 H 7.151273 6.121323 4.804906 4.581570 3.434294 24 C 4.806949 3.620171 2.409957 2.776236 2.393218 25 C 3.657378 2.343338 1.398481 2.413096 2.773092 26 H 3.964574 2.538408 2.144205 3.389981 3.856341 27 H 5.755371 4.475601 3.387605 3.860448 3.379041 28 H 4.857443 4.563623 3.380890 2.127012 1.082865 29 H 2.544091 2.733659 2.162292 1.080776 2.137588 30 H 1.087236 2.016900 3.266646 3.898309 5.281787 31 H 1.092685 2.087971 2.720861 2.826130 4.154728 32 H 1.092690 2.088200 2.722122 2.824574 4.153375 33 O 7.117324 6.267234 5.015718 4.610776 3.541017 34 H 7.948274 7.147532 5.865871 5.339003 4.151639 6 7 8 9 10 6 C 0.000000 7 C 1.465674 0.000000 8 C 2.510442 1.382857 0.000000 9 C 3.835074 2.492527 1.420394 0.000000 10 C 4.958382 3.763582 2.459558 1.425535 0.000000 11 C 6.223859 4.936075 3.729287 2.449020 1.371704 12 C 6.608509 5.198975 4.247229 2.827612 2.401716 13 C 5.842978 4.391634 3.761461 2.444082 2.784543 14 C 4.475584 3.021421 2.512783 1.426025 2.424147 15 H 4.138665 2.741938 2.766534 2.175886 3.414131 16 H 6.499224 5.060756 4.644694 3.425317 3.864995 17 N 8.011485 6.592374 5.663345 4.243797 3.695432 18 O 8.802209 7.430725 6.357419 4.974370 4.103059 19 O 8.565968 7.118975 6.375325 4.973124 4.701403 20 H 7.093256 5.877814 4.596551 3.430103 2.137659 21 H 5.003782 4.043168 2.660596 2.164591 1.083948 22 H 2.739995 2.128713 1.084461 2.128138 2.608595 23 H 2.144028 1.079770 2.120102 2.738555 4.142284 24 C 1.404309 2.476030 3.729949 4.913918 6.143794 25 C 2.434941 3.760128 4.913066 6.182814 7.331848 26 H 3.418540 4.627038 5.847881 7.046875 8.249365 27 H 2.152037 2.669156 3.999478 4.957508 6.290695 28 H 2.155516 2.765044 2.784237 4.139185 4.741194 29 H 3.405528 4.659377 5.066270 6.466881 7.106797 30 H 6.044491 7.505036 8.272728 9.680109 10.494021 31 H 5.124787 6.523423 7.189422 8.608810 9.366013 32 H 5.126186 6.519409 7.064660 8.451768 9.117077 33 O 2.752526 2.190212 2.956710 3.667081 4.873546 34 H 3.411751 2.490542 2.847501 3.212267 4.326447 11 12 13 14 15 11 C 0.000000 12 C 1.405919 0.000000 13 C 2.433089 1.406173 0.000000 14 C 2.794039 2.407565 1.372018 0.000000 15 H 3.875707 3.380221 2.114443 1.081828 0.000000 16 H 3.407534 2.151831 1.080618 2.135485 2.439231 17 N 2.445304 1.416187 2.445209 3.699209 4.557972 18 O 2.732662 2.299426 3.573706 4.706202 5.651546 19 O 3.574291 2.300318 2.733704 4.104764 4.743189 20 H 1.080558 2.153719 3.408906 3.874467 4.956035 21 H 2.123258 3.382703 3.868488 3.408677 4.317057 22 H 3.978749 4.794475 4.571839 3.446929 3.828812 23 H 5.120852 5.093823 4.056100 2.729273 2.108597 24 C 7.334448 7.549198 6.617786 5.273570 4.701788 25 C 8.574327 8.873110 7.983500 6.635981 6.084964 26 H 9.446778 9.647777 8.675422 7.358911 6.707177 27 H 7.357606 7.370866 6.299278 5.020009 4.281127 28 H 6.109780 6.899168 6.529537 5.271218 5.334281 29 H 8.478318 9.259680 8.812724 7.502614 7.396098 30 H 11.850519 12.490543 11.853418 10.498475 10.152697 31 H 10.735123 11.431546 10.856971 9.505905 9.231930 32 H 10.472352 11.225983 10.730016 9.412309 9.218136 33 O 5.872393 5.943810 5.021602 3.811928 3.321145 34 H 5.197714 5.213958 4.346763 3.261745 2.914114 16 17 18 19 20 16 H 0.000000 17 N 2.659167 0.000000 18 O 3.901223 1.248434 0.000000 19 O 2.422369 1.248495 2.179612 0.000000 20 H 4.294254 2.662893 2.425198 3.905053 0.000000 21 H 4.948935 4.566076 4.756694 5.657081 2.455140 22 H 5.536054 6.184449 6.704705 7.036300 4.655686 23 H 4.530208 6.417561 7.384625 6.766819 6.143589 24 C 7.112624 8.912837 9.797385 9.329641 8.257789 25 C 8.491700 10.247813 11.095987 10.694313 9.450801 26 H 9.088639 10.991862 11.892493 11.354181 10.354264 27 H 6.646149 8.673219 9.649037 8.953443 8.344876 28 H 7.403172 8.298981 8.834993 9.101126 6.738631 29 H 9.625245 10.665644 11.208229 11.437896 9.076681 30 H 12.525728 13.900760 14.547113 14.549844 12.517510 31 H 11.580638 12.846216 13.454557 13.542903 11.375444 32 H 11.492862 12.624600 13.179279 13.364125 11.061934 33 O 5.488616 7.230970 8.132648 7.607177 6.817035 34 H 4.822971 6.452371 7.341151 6.830063 6.131293 21 22 23 24 25 21 H 0.000000 22 H 2.345140 0.000000 23 H 4.648681 3.069450 0.000000 24 C 6.289642 4.097868 2.600080 0.000000 25 C 7.350821 5.078466 3.982404 1.383463 0.000000 26 H 8.331017 6.096384 4.658581 2.151558 1.083293 27 H 6.610560 4.603315 2.331040 1.084252 2.133019 28 H 4.336598 2.146192 3.816372 3.384507 3.855669 29 H 6.640813 4.508266 5.530825 3.856817 3.401172 30 H 10.121857 7.921218 8.071139 5.623083 4.359517 31 H 8.952066 6.757544 7.224795 5.032461 4.021013 32 H 8.649947 6.574958 7.223029 5.038576 4.026010 33 O 5.229644 3.559395 2.330792 3.388361 4.491009 34 H 4.777105 3.506916 2.587198 4.194614 5.369410 26 27 28 29 30 26 H 0.000000 27 H 2.468457 0.000000 28 H 4.938828 4.288125 0.000000 29 H 4.293040 4.941046 2.428206 0.000000 30 H 4.428246 6.492226 5.941971 3.624673 0.000000 31 H 4.453625 6.019433 4.651867 2.342692 1.780223 32 H 4.460003 6.028391 4.652955 2.340374 1.780190 33 O 5.234102 3.446094 3.719748 5.392760 8.053406 34 H 6.133567 4.191088 4.125628 6.060033 8.914836 31 32 33 34 31 H 0.000000 32 H 1.786545 0.000000 33 O 6.848197 7.389575 0.000000 34 H 7.657998 8.152181 0.965486 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 -6.982130 1.196458 -0.087568 2 8 0 -6.287394 0.029634 -0.530302 3 6 0 -4.939873 -0.035784 -0.336455 4 6 0 -4.176381 0.967818 0.265218 5 6 0 -2.803965 0.797918 0.410591 6 6 0 -2.153311 -0.360074 -0.027496 7 6 0 -0.707542 -0.569687 0.090878 8 6 0 0.208716 0.460885 0.194251 9 6 0 1.618214 0.326670 0.081014 10 6 0 2.444938 1.484653 0.169058 11 6 0 3.810561 1.417913 0.058635 12 6 0 4.432523 0.173824 -0.146338 13 6 0 3.651730 -0.992493 -0.232287 14 6 0 2.286535 -0.917192 -0.118241 15 1 0 1.711924 -1.832015 -0.175457 16 1 0 4.139721 -1.944859 -0.382621 17 7 0 5.841875 0.094482 -0.260432 18 8 0 6.518816 1.140149 -0.177252 19 8 0 6.377218 -1.018630 -0.442450 20 1 0 4.416382 2.310032 0.127265 21 1 0 1.973238 2.447762 0.326743 22 1 0 -0.152675 1.460981 0.406995 23 1 0 -0.369586 -1.518403 -0.298516 24 6 0 -2.944577 -1.357104 -0.620720 25 6 0 -4.310176 -1.203042 -0.780010 26 1 0 -4.907898 -1.977954 -1.244513 27 1 0 -2.472842 -2.270633 -0.965006 28 1 0 -2.240100 1.588917 0.889101 29 1 0 -4.636403 1.877766 0.623617 30 1 0 -8.026994 1.032229 -0.339303 31 1 0 -6.883465 1.327601 0.992723 32 1 0 -6.619347 2.090061 -0.601216 33 8 0 -0.802808 -1.661455 1.987188 34 1 0 0.116703 -1.515018 2.242567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010225 0.0988145 0.0953432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1367.4846894182 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 34. 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= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 8.00D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237295/Gau-401984.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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1751 46. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1297 479. Error on total polarization charges = 0.02575 SCF Done: E(RB3LYP) = -935.952584599 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 620 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 620 NOA= 72 NOB= 72 NVA= 548 NVB= 548 **** Warning!!: The largest alpha MO coefficient is 0.18665073D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85793406D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 2.20D+03 4.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 4.00D+02 4.34D+00. 102 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 4.58D+00 3.25D-01. 102 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 3.40D-02 1.77D-02. 102 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 1.38D-04 7.88D-04. 98 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 2.49D-07 4.77D-05. 47 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 4.10D-10 2.70D-06. 3 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 6.35D-13 5.93D-08. 2 vectors produced by pass 8 Test12= 3.95D-14 1.00D-09 XBig12= 9.10D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 660 with 105 vectors. Isotropic polarizability for W= 0.000000 492.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16272 -19.14196 -19.14193 -19.03125 -14.53530 Alpha occ. eigenvalues -- -10.24038 -10.22197 -10.21793 -10.19900 -10.19783 Alpha occ. eigenvalues -- -10.18938 -10.18877 -10.18055 -10.17933 -10.17837 Alpha occ. eigenvalues -- -10.17818 -10.17811 -10.17682 -10.17426 -10.15636 Alpha occ. eigenvalues -- -1.20755 -1.07452 -1.03181 -0.88300 -0.87252 Alpha occ. eigenvalues -- -0.86209 -0.82134 -0.78741 -0.76329 -0.75892 Alpha occ. eigenvalues -- -0.74774 -0.71179 -0.67631 -0.63111 -0.62090 Alpha occ. eigenvalues -- -0.60920 -0.58691 -0.56247 -0.55262 -0.54000 Alpha occ. eigenvalues -- -0.52229 -0.51408 -0.50591 -0.48527 -0.47483 Alpha occ. eigenvalues -- -0.47403 -0.45741 -0.45211 -0.44569 -0.43507 Alpha occ. eigenvalues -- -0.43211 -0.42058 -0.39668 -0.39494 -0.38782 Alpha occ. eigenvalues -- -0.38582 -0.36976 -0.36373 -0.35868 -0.34562 Alpha occ. eigenvalues -- -0.34034 -0.33328 -0.31451 -0.31099 -0.30985 Alpha occ. eigenvalues -- -0.28681 -0.27262 -0.26797 -0.26459 -0.22386 Alpha occ. eigenvalues -- -0.21981 -0.18343 Alpha virt. eigenvalues -- -0.09764 -0.03916 -0.01986 -0.01878 0.00379 Alpha virt. eigenvalues -- 0.00997 0.01054 0.01724 0.02416 0.02722 Alpha virt. eigenvalues -- 0.03657 0.04019 0.04312 0.04497 0.04609 Alpha virt. eigenvalues -- 0.05010 0.05733 0.06346 0.06518 0.07233 Alpha virt. eigenvalues -- 0.07759 0.08305 0.08722 0.08823 0.09306 Alpha virt. eigenvalues -- 0.09553 0.10149 0.11115 0.11491 0.12124 Alpha virt. eigenvalues -- 0.12276 0.12653 0.12977 0.13330 0.13793 Alpha virt. eigenvalues -- 0.13875 0.14299 0.14671 0.14777 0.15075 Alpha virt. eigenvalues -- 0.15125 0.15683 0.15968 0.16313 0.16725 Alpha virt. eigenvalues -- 0.16972 0.17296 0.17848 0.18239 0.18391 Alpha virt. eigenvalues -- 0.18860 0.19386 0.19566 0.19631 0.19972 Alpha virt. eigenvalues -- 0.20209 0.20504 0.20860 0.21080 0.21204 Alpha virt. eigenvalues -- 0.21799 0.22080 0.22227 0.22311 0.22845 Alpha virt. eigenvalues -- 0.22939 0.23319 0.23884 0.24033 0.24322 Alpha virt. eigenvalues -- 0.24719 0.25286 0.25528 0.25982 0.26441 Alpha virt. eigenvalues -- 0.26946 0.27168 0.27558 0.28111 0.28364 Alpha virt. eigenvalues -- 0.28791 0.29001 0.29139 0.29324 0.29715 Alpha virt. eigenvalues -- 0.30158 0.30625 0.31121 0.31270 0.31751 Alpha virt. eigenvalues -- 0.31995 0.32442 0.32813 0.33272 0.33921 Alpha virt. eigenvalues -- 0.34289 0.34945 0.35418 0.35746 0.37014 Alpha virt. eigenvalues -- 0.37358 0.38213 0.38502 0.39832 0.40449 Alpha virt. eigenvalues -- 0.40841 0.41064 0.42690 0.43187 0.43434 Alpha virt. eigenvalues -- 0.43849 0.44480 0.45340 0.46748 0.47499 Alpha virt. eigenvalues -- 0.48623 0.49083 0.49870 0.50367 0.50652 Alpha virt. eigenvalues -- 0.51065 0.51660 0.52388 0.52580 0.52912 Alpha virt. eigenvalues -- 0.53387 0.53482 0.54323 0.54666 0.54913 Alpha virt. eigenvalues -- 0.55380 0.56328 0.57189 0.57538 0.58501 Alpha virt. eigenvalues -- 0.59365 0.60021 0.60237 0.60646 0.61256 Alpha virt. eigenvalues -- 0.61759 0.61863 0.62108 0.62458 0.63348 Alpha virt. eigenvalues -- 0.63736 0.64013 0.64350 0.64759 0.65579 Alpha virt. eigenvalues -- 0.65754 0.66811 0.67402 0.67574 0.68204 Alpha virt. eigenvalues -- 0.68892 0.69636 0.69781 0.70408 0.70913 Alpha virt. eigenvalues -- 0.71169 0.71919 0.72452 0.73063 0.73487 Alpha virt. eigenvalues -- 0.74183 0.75308 0.75789 0.76171 0.76854 Alpha virt. eigenvalues -- 0.76963 0.77483 0.78278 0.78404 0.79012 Alpha virt. eigenvalues -- 0.80148 0.81009 0.81513 0.82535 0.82803 Alpha virt. eigenvalues -- 0.83189 0.83329 0.84177 0.84248 0.84482 Alpha virt. eigenvalues -- 0.85389 0.86222 0.86553 0.86697 0.87033 Alpha virt. eigenvalues -- 0.87441 0.88158 0.88895 0.89129 0.90860 Alpha virt. eigenvalues -- 0.91743 0.92337 0.92951 0.93877 0.96388 Alpha virt. eigenvalues -- 0.96870 0.98093 0.99702 1.01419 1.01763 Alpha virt. eigenvalues -- 1.02587 1.02938 1.04383 1.05059 1.05768 Alpha virt. eigenvalues -- 1.06031 1.07412 1.08569 1.09117 1.09569 Alpha virt. eigenvalues -- 1.10382 1.11701 1.12099 1.12954 1.14245 Alpha virt. eigenvalues -- 1.15470 1.15545 1.16074 1.16549 1.16777 Alpha virt. eigenvalues -- 1.17504 1.18374 1.19046 1.19186 1.20090 Alpha virt. eigenvalues -- 1.20693 1.21141 1.22053 1.23055 1.23228 Alpha virt. eigenvalues -- 1.24159 1.24506 1.25676 1.26826 1.27574 Alpha virt. eigenvalues -- 1.28671 1.28969 1.29360 1.31068 1.31969 Alpha virt. eigenvalues -- 1.32844 1.33275 1.33892 1.34272 1.35064 Alpha virt. eigenvalues -- 1.35557 1.36148 1.36693 1.37830 1.38150 Alpha virt. eigenvalues -- 1.39353 1.40783 1.41831 1.42463 1.43196 Alpha virt. eigenvalues -- 1.44374 1.44991 1.45576 1.47324 1.49876 Alpha virt. eigenvalues -- 1.51818 1.52878 1.52996 1.54201 1.55212 Alpha virt. eigenvalues -- 1.55618 1.56387 1.59490 1.60372 1.61999 Alpha virt. eigenvalues -- 1.63040 1.63490 1.64923 1.65651 1.66392 Alpha virt. eigenvalues -- 1.67874 1.69470 1.70037 1.71486 1.72754 Alpha virt. eigenvalues -- 1.73351 1.74204 1.74877 1.76207 1.76790 Alpha virt. eigenvalues -- 1.78060 1.78330 1.78399 1.79352 1.82177 Alpha virt. eigenvalues -- 1.82741 1.83411 1.83821 1.84275 1.86445 Alpha virt. eigenvalues -- 1.88741 1.89073 1.90509 1.90992 1.91545 Alpha virt. eigenvalues -- 1.92054 1.93614 1.94681 1.97086 1.98145 Alpha virt. eigenvalues -- 1.99751 2.02093 2.03466 2.06430 2.06797 Alpha virt. eigenvalues -- 2.12644 2.16896 2.17466 2.18522 2.19858 Alpha virt. eigenvalues -- 2.20356 2.22130 2.22875 2.25101 2.25731 Alpha virt. eigenvalues -- 2.26198 2.27565 2.31078 2.33291 2.33854 Alpha virt. eigenvalues -- 2.36067 2.36812 2.38629 2.39534 2.41392 Alpha virt. eigenvalues -- 2.48017 2.49738 2.52330 2.53553 2.54906 Alpha virt. eigenvalues -- 2.58798 2.59460 2.62485 2.62699 2.63442 Alpha virt. eigenvalues -- 2.63752 2.65649 2.66934 2.67282 2.69514 Alpha virt. eigenvalues -- 2.69960 2.70223 2.72564 2.75244 2.76043 Alpha virt. eigenvalues -- 2.76621 2.78123 2.78910 2.79645 2.81856 Alpha virt. eigenvalues -- 2.82004 2.82886 2.84420 2.84737 2.85370 Alpha virt. eigenvalues -- 2.85904 2.86828 2.87629 2.88547 2.90609 Alpha virt. eigenvalues -- 2.91526 2.96779 2.99699 3.00535 3.03857 Alpha virt. eigenvalues -- 3.04349 3.04792 3.05853 3.08100 3.09151 Alpha virt. eigenvalues -- 3.10284 3.10499 3.11184 3.11512 3.13396 Alpha virt. eigenvalues -- 3.13990 3.14640 3.15243 3.15469 3.17112 Alpha virt. eigenvalues -- 3.19511 3.21227 3.21866 3.22681 3.25935 Alpha virt. eigenvalues -- 3.27610 3.29203 3.29442 3.30541 3.31723 Alpha virt. eigenvalues -- 3.32123 3.32854 3.34418 3.35768 3.36221 Alpha virt. eigenvalues -- 3.36931 3.37715 3.38469 3.38785 3.39829 Alpha virt. eigenvalues -- 3.42173 3.42985 3.44036 3.46182 3.46834 Alpha virt. eigenvalues -- 3.47200 3.49744 3.50227 3.50953 3.52761 Alpha virt. eigenvalues -- 3.54403 3.55353 3.55911 3.57048 3.57419 Alpha virt. eigenvalues -- 3.58161 3.59266 3.59730 3.60207 3.60830 Alpha virt. eigenvalues -- 3.61334 3.62115 3.62249 3.64124 3.65146 Alpha virt. eigenvalues -- 3.66133 3.66723 3.68144 3.69971 3.70611 Alpha virt. eigenvalues -- 3.71951 3.72977 3.73356 3.76286 3.76374 Alpha virt. eigenvalues -- 3.78144 3.78940 3.79629 3.80783 3.81645 Alpha virt. eigenvalues -- 3.82442 3.82946 3.84206 3.87529 3.88617 Alpha virt. eigenvalues -- 3.91336 3.93333 3.93842 3.95123 3.96917 Alpha virt. eigenvalues -- 3.97389 3.98197 4.00916 4.01438 4.02307 Alpha virt. eigenvalues -- 4.07385 4.10867 4.12325 4.12580 4.14869 Alpha virt. eigenvalues -- 4.16627 4.17625 4.22207 4.23092 4.24813 Alpha virt. eigenvalues -- 4.30169 4.35900 4.41393 4.48830 4.55995 Alpha virt. eigenvalues -- 4.57384 4.62367 4.67716 4.70610 4.77615 Alpha virt. eigenvalues -- 4.78178 4.82151 4.85716 4.86904 4.90873 Alpha virt. eigenvalues -- 5.01831 5.02932 5.03529 5.06705 5.08162 Alpha virt. eigenvalues -- 5.11837 5.13002 5.21999 5.22609 5.27164 Alpha virt. eigenvalues -- 5.28661 5.49297 5.51591 5.55934 5.73153 Alpha virt. eigenvalues -- 5.89166 6.01178 6.30402 6.74118 6.75546 Alpha virt. eigenvalues -- 6.82432 6.85929 6.92478 6.93043 6.95396 Alpha virt. eigenvalues -- 6.96902 6.97837 7.02209 7.03075 7.03731 Alpha virt. eigenvalues -- 7.05982 7.07772 7.17216 7.19584 7.27869 Alpha virt. eigenvalues -- 7.30699 7.44416 7.51545 23.70049 23.74754 Alpha virt. eigenvalues -- 23.94561 23.97334 23.99850 24.03944 24.06004 Alpha virt. eigenvalues -- 24.06788 24.08086 24.10830 24.14865 24.15940 Alpha virt. eigenvalues -- 24.18184 24.21066 24.22580 35.56858 49.95885 Alpha virt. eigenvalues -- 50.01052 50.04484 50.07258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895734 0.207735 -0.082136 -0.123052 -0.150244 -0.014691 2 O 0.207735 8.472811 0.389567 0.203085 -0.065354 -0.033064 3 C -0.082136 0.389567 6.487098 0.352213 -0.275783 -0.891494 4 C -0.123052 0.203085 0.352213 7.902388 -1.542994 -0.912139 5 C -0.150244 -0.065354 -0.275783 -1.542994 14.226203 -3.082320 6 C -0.014691 -0.033064 -0.891494 -0.912139 -3.082320 13.164158 7 C 0.016003 0.006206 -0.063437 0.578534 -1.600676 1.286384 8 C -0.008525 -0.002158 -0.097593 0.041981 2.739009 -4.097210 9 C 0.000519 -0.000023 -0.030143 0.254721 0.242734 -1.572869 10 C -0.000450 -0.000039 -0.015501 0.068906 0.593626 -1.596630 11 C -0.000008 0.000001 0.000870 0.017056 0.008278 -0.211705 12 C 0.000001 -0.000001 -0.000023 0.007748 0.037162 -0.093916 13 C 0.000145 0.000008 0.005981 0.014104 -0.548716 1.031565 14 C 0.000753 0.000066 0.016745 0.011323 -0.260512 0.497855 15 H -0.000001 0.000000 -0.000168 -0.000200 0.002418 -0.010544 16 H -0.000000 -0.000000 0.000000 0.000002 0.000143 -0.000427 17 N -0.000000 0.000000 -0.000000 -0.000036 -0.000257 0.000906 18 O -0.000000 0.000000 -0.000000 -0.000003 -0.000024 -0.000001 19 O 0.000000 0.000000 -0.000000 -0.000001 -0.000056 0.000051 20 H 0.000000 -0.000000 -0.000000 0.000005 -0.000042 0.000107 21 H -0.000000 0.000000 -0.000040 -0.000459 0.001130 -0.003721 22 H -0.000021 -0.000002 0.000137 -0.002615 0.026808 -0.054576 23 H 0.000007 -0.000011 0.003140 0.007628 0.070967 -0.195309 24 C 0.114704 0.006190 0.128500 0.843666 -4.941240 1.119764 25 C 0.075942 -0.589047 -0.016801 -2.017520 0.998281 0.975633 26 H -0.000999 0.007083 -0.069367 0.014371 -0.003423 0.001257 27 H -0.000189 -0.000615 0.017260 -0.002458 0.004248 -0.076512 28 H 0.000568 -0.000459 -0.004571 -0.020575 0.355400 0.006022 29 H -0.003137 -0.007351 -0.140058 0.406559 0.054582 0.044111 30 H 0.406291 -0.045785 0.014901 0.000253 -0.001120 -0.000510 31 H 0.411930 -0.033007 -0.027794 0.006276 0.010825 0.000672 32 H 0.412367 -0.033194 -0.033849 0.007813 0.016417 0.000235 33 O -0.001022 -0.000016 -0.014370 -0.079996 0.346981 -0.392157 34 H 0.000014 -0.000000 0.002393 -0.000976 0.006459 0.078140 7 8 9 10 11 12 1 C 0.016003 -0.008525 0.000519 -0.000450 -0.000008 0.000001 2 O 0.006206 -0.002158 -0.000023 -0.000039 0.000001 -0.000001 3 C -0.063437 -0.097593 -0.030143 -0.015501 0.000870 -0.000023 4 C 0.578534 0.041981 0.254721 0.068906 0.017056 0.007748 5 C -1.600676 2.739009 0.242734 0.593626 0.008278 0.037162 6 C 1.286384 -4.097210 -1.572869 -1.596630 -0.211705 -0.093916 7 C 8.663561 -0.367839 -1.572759 -1.798392 -0.139269 -0.449523 8 C -0.367839 9.018167 1.925524 0.417067 0.070827 -0.455359 9 C -1.572759 1.925524 8.296545 1.378161 -0.330593 -1.844052 10 C -1.798392 0.417067 1.378161 10.508696 0.323939 -0.554474 11 C -0.139269 0.070827 -0.330593 0.323939 8.679122 0.115191 12 C -0.449523 -0.455359 -1.844052 -0.554474 0.115191 10.594298 13 C 0.918493 -1.367689 -1.315648 -1.676697 -1.296365 0.982392 14 C -0.006594 0.057462 0.600426 -1.457727 -1.546942 -1.904088 15 H -0.005220 0.000582 -0.068732 0.012629 0.004895 0.019818 16 H -0.001180 0.002992 0.032626 -0.002835 -0.007080 -0.117777 17 N 0.006514 0.011047 -0.032614 0.076033 -0.106082 0.114599 18 O 0.002185 0.001885 0.060547 0.052114 0.218652 -0.478577 19 O 0.001800 -0.001037 0.053342 0.020236 0.062785 -0.471758 20 H -0.000075 0.004272 0.012841 0.012242 0.441145 -0.106001 21 H 0.001464 -0.022256 -0.079866 0.432639 -0.024772 0.027493 22 H -0.074050 0.437012 -0.052940 0.015950 0.008787 0.004932 23 H 0.334745 0.110386 0.077627 0.041438 0.004332 0.001703 24 C 1.094813 -2.058310 -0.693104 -0.395034 0.024885 -0.025532 25 C -1.019731 -0.125707 -0.103561 0.012724 -0.005226 -0.003110 26 H -0.000629 0.000298 0.000017 0.000022 0.000002 -0.000001 27 H -0.025327 0.000429 -0.006292 -0.000808 -0.000000 -0.000050 28 H 0.000855 -0.029024 -0.003012 -0.006718 0.000098 -0.000239 29 H -0.001821 0.000779 -0.000116 -0.000064 -0.000011 0.000001 30 H -0.000083 -0.000018 -0.000001 -0.000000 0.000000 -0.000000 31 H -0.000079 0.000151 -0.000005 0.000003 0.000000 0.000000 32 H -0.000055 -0.000062 0.000006 -0.000000 -0.000000 0.000000 33 O 0.040630 0.025140 -0.155922 0.033554 -0.000823 0.002581 34 H 0.056275 -0.071307 -0.080598 -0.033367 -0.004709 0.001392 13 14 15 16 17 18 1 C 0.000145 0.000753 -0.000001 -0.000000 -0.000000 -0.000000 2 O 0.000008 0.000066 0.000000 -0.000000 0.000000 0.000000 3 C 0.005981 0.016745 -0.000168 0.000000 -0.000000 -0.000000 4 C 0.014104 0.011323 -0.000200 0.000002 -0.000036 -0.000003 5 C -0.548716 -0.260512 0.002418 0.000143 -0.000257 -0.000024 6 C 1.031565 0.497855 -0.010544 -0.000427 0.000906 -0.000001 7 C 0.918493 -0.006594 -0.005220 -0.001180 0.006514 0.002185 8 C -1.367689 0.057462 0.000582 0.002992 0.011047 0.001885 9 C -1.315648 0.600426 -0.068732 0.032626 -0.032614 0.060547 10 C -1.676697 -1.457727 0.012629 -0.002835 0.076033 0.052114 11 C -1.296365 -1.546942 0.004895 -0.007080 -0.106082 0.218652 12 C 0.982392 -1.904088 0.019818 -0.117777 0.114599 -0.478577 13 C 14.036816 -5.079047 -0.070049 0.433132 -0.005612 0.003561 14 C -5.079047 15.043561 0.451418 0.011665 -0.041484 0.076095 15 H -0.070049 0.451418 0.561268 -0.006082 -0.000238 0.000054 16 H 0.433132 0.011665 -0.006082 0.528135 -0.007489 -0.000091 17 N -0.005612 -0.041484 -0.000238 -0.007489 6.291248 0.379592 18 O 0.003561 0.076095 0.000054 -0.000091 0.379592 8.033762 19 O 0.204903 0.068405 0.000091 0.000645 0.374951 -0.076393 20 H 0.004940 -0.017385 0.000088 -0.000352 -0.007142 0.000487 21 H -0.000788 0.007489 -0.000431 0.000081 -0.000280 0.000096 22 H -0.011649 0.011234 -0.000322 0.000031 -0.000052 0.000002 23 H -0.064538 0.027886 0.002064 0.000068 -0.000049 -0.000001 24 C 0.394227 0.088707 -0.002502 -0.000160 0.000294 0.000009 25 C -0.002575 -0.082477 0.000071 -0.000013 0.000017 -0.000000 26 H 0.000000 -0.000090 0.000000 -0.000000 0.000000 0.000000 27 H -0.000188 0.000333 -0.000027 0.000000 0.000000 0.000000 28 H 0.001139 0.002270 0.000013 -0.000000 0.000000 -0.000000 29 H 0.000000 0.000079 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 O 0.070977 -0.111719 -0.000401 -0.000030 0.000017 0.000000 34 H 0.025248 0.043140 -0.001387 0.000023 -0.000005 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000021 0.000007 0.114704 2 O 0.000000 -0.000000 0.000000 -0.000002 -0.000011 0.006190 3 C -0.000000 -0.000000 -0.000040 0.000137 0.003140 0.128500 4 C -0.000001 0.000005 -0.000459 -0.002615 0.007628 0.843666 5 C -0.000056 -0.000042 0.001130 0.026808 0.070967 -4.941240 6 C 0.000051 0.000107 -0.003721 -0.054576 -0.195309 1.119764 7 C 0.001800 -0.000075 0.001464 -0.074050 0.334745 1.094813 8 C -0.001037 0.004272 -0.022256 0.437012 0.110386 -2.058310 9 C 0.053342 0.012841 -0.079866 -0.052940 0.077627 -0.693104 10 C 0.020236 0.012242 0.432639 0.015950 0.041438 -0.395034 11 C 0.062785 0.441145 -0.024772 0.008787 0.004332 0.024885 12 C -0.471758 -0.106001 0.027493 0.004932 0.001703 -0.025532 13 C 0.204903 0.004940 -0.000788 -0.011649 -0.064538 0.394227 14 C 0.068405 -0.017385 0.007489 0.011234 0.027886 0.088707 15 H 0.000091 0.000088 -0.000431 -0.000322 0.002064 -0.002502 16 H 0.000645 -0.000352 0.000081 0.000031 0.000068 -0.000160 17 N 0.374951 -0.007142 -0.000280 -0.000052 -0.000049 0.000294 18 O -0.076393 0.000487 0.000096 0.000002 -0.000001 0.000009 19 O 8.035915 -0.000262 0.000055 0.000000 -0.000001 0.000032 20 H -0.000262 0.528326 -0.006378 -0.000072 0.000001 0.000007 21 H 0.000055 -0.006378 0.556727 0.006991 0.000041 -0.000323 22 H 0.000000 -0.000072 0.006991 0.590776 0.008236 -0.003251 23 H -0.000001 0.000001 0.000041 0.008236 0.617646 -0.082450 24 C 0.000032 0.000007 -0.000323 -0.003251 -0.082450 11.400930 25 C 0.000001 0.000001 0.000084 0.001090 -0.017589 -1.490363 26 H -0.000000 0.000000 0.000000 -0.000000 -0.000045 -0.043899 27 H -0.000000 0.000000 0.000000 0.000068 0.006026 0.423516 28 H 0.000000 0.000000 -0.000037 0.002965 -0.000283 0.037481 29 H -0.000000 -0.000000 0.000000 0.000049 0.000025 -0.011782 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000586 31 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.002151 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.004408 33 O 0.000001 0.000001 0.000062 -0.000254 -0.061138 0.031000 34 H 0.000002 -0.000000 -0.000003 -0.000293 0.000292 0.005491 25 26 27 28 29 30 1 C 0.075942 -0.000999 -0.000189 0.000568 -0.003137 0.406291 2 O -0.589047 0.007083 -0.000615 -0.000459 -0.007351 -0.045785 3 C -0.016801 -0.069367 0.017260 -0.004571 -0.140058 0.014901 4 C -2.017520 0.014371 -0.002458 -0.020575 0.406559 0.000253 5 C 0.998281 -0.003423 0.004248 0.355400 0.054582 -0.001120 6 C 0.975633 0.001257 -0.076512 0.006022 0.044111 -0.000510 7 C -1.019731 -0.000629 -0.025327 0.000855 -0.001821 -0.000083 8 C -0.125707 0.000298 0.000429 -0.029024 0.000779 -0.000018 9 C -0.103561 0.000017 -0.006292 -0.003012 -0.000116 -0.000001 10 C 0.012724 0.000022 -0.000808 -0.006718 -0.000064 -0.000000 11 C -0.005226 0.000002 -0.000000 0.000098 -0.000011 0.000000 12 C -0.003110 -0.000001 -0.000050 -0.000239 0.000001 -0.000000 13 C -0.002575 0.000000 -0.000188 0.001139 0.000000 0.000000 14 C -0.082477 -0.000090 0.000333 0.002270 0.000079 -0.000000 15 H 0.000071 0.000000 -0.000027 0.000013 -0.000000 0.000000 16 H -0.000013 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 N 0.000017 0.000000 0.000000 0.000000 -0.000000 0.000000 18 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 O 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000084 0.000000 0.000000 -0.000037 0.000000 0.000000 22 H 0.001090 -0.000000 0.000068 0.002965 0.000049 0.000000 23 H -0.017589 -0.000045 0.006026 -0.000283 0.000025 0.000000 24 C -1.490363 -0.043899 0.423516 0.037481 -0.011782 -0.000586 25 C 9.222587 0.445614 0.000237 -0.008889 0.004055 -0.002445 26 H 0.445614 0.550828 -0.006087 0.000101 -0.000327 -0.000041 27 H 0.000237 -0.006087 0.562436 -0.000470 0.000096 -0.000000 28 H -0.008889 0.000101 -0.000470 0.568570 -0.006191 -0.000002 29 H 0.004055 -0.000327 0.000096 -0.006191 0.550408 0.000268 30 H -0.002445 -0.000041 -0.000000 -0.000002 0.000268 0.531782 31 H 0.009383 0.000082 -0.000001 0.000030 -0.001162 -0.025429 32 H 0.010888 0.000079 -0.000002 0.000058 -0.001673 -0.025228 33 O 0.096363 0.000040 0.002953 -0.002233 0.000053 0.000000 34 H -0.000596 0.000001 -0.000025 -0.000020 -0.000001 -0.000000 31 32 33 34 1 C 0.411930 0.412367 -0.001022 0.000014 2 O -0.033007 -0.033194 -0.000016 -0.000000 3 C -0.027794 -0.033849 -0.014370 0.002393 4 C 0.006276 0.007813 -0.079996 -0.000976 5 C 0.010825 0.016417 0.346981 0.006459 6 C 0.000672 0.000235 -0.392157 0.078140 7 C -0.000079 -0.000055 0.040630 0.056275 8 C 0.000151 -0.000062 0.025140 -0.071307 9 C -0.000005 0.000006 -0.155922 -0.080598 10 C 0.000003 -0.000000 0.033554 -0.033367 11 C 0.000000 -0.000000 -0.000823 -0.004709 12 C 0.000000 0.000000 0.002581 0.001392 13 C -0.000000 -0.000000 0.070977 0.025248 14 C -0.000004 -0.000000 -0.111719 0.043140 15 H 0.000000 -0.000000 -0.000401 -0.001387 16 H -0.000000 0.000000 -0.000030 0.000023 17 N 0.000000 -0.000000 0.000017 -0.000005 18 O 0.000000 -0.000000 0.000000 0.000000 19 O 0.000000 -0.000000 0.000001 0.000002 20 H 0.000000 0.000000 0.000001 -0.000000 21 H 0.000000 -0.000000 0.000062 -0.000003 22 H 0.000000 -0.000000 -0.000254 -0.000293 23 H -0.000000 0.000000 -0.061138 0.000292 24 C -0.002151 -0.004408 0.031000 0.005491 25 C 0.009383 0.010888 0.096363 -0.000596 26 H 0.000082 0.000079 0.000040 0.000001 27 H -0.000001 -0.000002 0.002953 -0.000025 28 H 0.000030 0.000058 -0.002233 -0.000020 29 H -0.001162 -0.001673 0.000053 -0.000001 30 H -0.025429 -0.025228 0.000000 -0.000000 31 H 0.546502 -0.044847 0.000005 -0.000000 32 H -0.044847 0.547655 -0.000001 0.000000 33 O 0.000005 -0.000001 8.817422 0.217954 34 H -0.000000 0.000000 0.217954 0.534811 Mulliken charges: 1 1 C -0.158238 2 O -0.482627 3 C 0.344322 4 C -0.035611 5 C -1.268913 6 C 1.032933 7 C 0.118278 8 C -0.160917 9 C 1.007210 10 C -0.461242 11 C -0.307281 12 C 0.595172 13 C -0.688070 14 C -0.508848 15 H 0.110896 16 H 0.133971 17 N -0.053880 18 O -0.273951 19 O -0.273708 20 H 0.133249 21 H 0.105001 22 H 0.085027 23 H 0.107154 24 C 0.040881 25 C -0.367318 26 H 0.105112 27 H 0.101447 28 H 0.107152 29 H 0.112629 30 H 0.147753 31 H 0.148619 32 H 0.147801 33 O -0.865655 34 H 0.221654 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285935 2 O -0.482627 3 C 0.344322 4 C 0.077019 5 C -1.161761 6 C 1.032933 7 C 0.225431 8 C -0.075890 9 C 1.007210 10 C -0.356241 11 C -0.174033 12 C 0.595172 13 C -0.554100 14 C -0.397952 17 N -0.053880 18 O -0.273951 19 O -0.273708 24 C 0.142328 25 C -0.262206 33 O -0.644001 APT charges: 1 1 C 0.676903 2 O -1.512924 3 C 1.083963 4 C -0.367515 5 C 0.129908 6 C -0.348954 7 C 2.146877 8 C -1.983080 9 C 1.608273 10 C -0.805816 11 C 0.664154 12 C -1.743369 13 C 0.711396 14 C -0.664838 15 H 0.060480 16 H 0.100676 17 N 3.760342 18 O -1.719621 19 O -1.509303 20 H 0.100092 21 H 0.045171 22 H 0.019494 23 H -0.037959 24 C 0.182242 25 C -0.339173 26 H 0.046607 27 H 0.051290 28 H 0.064484 29 H 0.059447 30 H -0.012887 31 H -0.033849 32 H -0.032646 33 O -1.543441 34 H 0.143576 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.597522 2 O -1.512924 3 C 1.083963 4 C -0.308068 5 C 0.194392 6 C -0.348954 7 C 2.108918 8 C -1.963586 9 C 1.608273 10 C -0.760645 11 C 0.764247 12 C -1.743369 13 C 0.812072 14 C -0.604358 17 N 3.760342 18 O -1.719621 19 O -1.509303 24 C 0.233532 25 C -0.292566 33 O -1.399865 Electronic spatial extent (au): = 10558.4953 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4497 Y= 6.8099 Z= -4.9252 Tot= 15.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.8897 YY= -123.2333 ZZ= -138.4106 XY= -18.3125 XZ= 10.1824 YZ= 15.7589 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0452 YY= 34.6112 ZZ= 19.4339 XY= -18.3125 XZ= 10.1824 YZ= 15.7589 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -844.5624 YYY= 30.6456 ZZZ= -34.6986 XYY= -22.1955 XXY= 80.7186 XXZ= 49.5848 XZZ= 25.7839 YZZ= 25.4376 YYZ= -26.1618 XYZ= -25.0913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16634.0468 YYYY= -946.3432 ZZZZ= -506.0422 XXXY= -623.6520 XXXZ= 134.4097 YYYX= -42.8765 YYYZ= 79.8969 ZZZX= 35.4130 ZZZY= 58.6374 XXYY= -2271.6565 XXZZ= -2238.6039 YYZZ= -279.6573 XXYZ= 30.2144 YYXZ= 47.2944 ZZXY= -36.9468 N-N= 1.367484689418D+03 E-N=-4.937752725019D+03 KE= 9.322038545005D+02 Exact polarizability: 937.184 51.011 316.141 -65.645 -5.107 224.040 Approx polarizability: 1018.998 63.427 382.711 -75.989 2.105 253.239 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 --- -233.6726 -7.1115 -0.0005 0.0005 0.0011 3.3343 Low frequencies --- 15.8834 26.1108 33.3344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1305.1122686 419.1524048 374.1487590 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 -- -233.6719 25.9340 33.3042 Red. masses -- 10.8594 6.7975 4.3323 Frc consts -- 0.3494 0.0027 0.0028 IR Inten -- 2042.1814 2.2917 1.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.05 -0.08 0.26 -0.01 0.00 -0.09 2 8 -0.01 -0.01 0.01 -0.05 -0.05 0.18 -0.02 -0.06 0.06 3 6 -0.01 -0.00 0.01 -0.03 -0.02 0.07 -0.01 -0.03 0.03 4 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.06 -0.13 5 6 -0.02 0.05 -0.05 0.00 0.03 -0.09 0.01 0.08 -0.14 6 6 0.01 0.08 -0.10 -0.01 0.03 -0.12 -0.00 0.02 -0.00 7 6 0.01 0.25 -0.41 -0.00 0.04 -0.17 -0.00 0.03 -0.01 8 6 -0.03 0.09 -0.17 0.00 0.05 -0.21 0.01 0.02 0.01 9 6 0.05 0.03 -0.05 0.00 0.03 -0.17 0.00 0.01 -0.01 10 6 0.01 0.00 -0.00 0.01 0.03 -0.16 0.02 -0.01 0.12 11 6 0.03 -0.00 0.01 0.02 0.00 -0.06 0.02 -0.02 0.13 12 6 -0.03 0.00 0.01 0.02 -0.01 0.02 0.01 -0.00 -0.00 13 6 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.15 14 6 -0.01 0.03 -0.01 -0.00 0.02 -0.10 -0.01 0.03 -0.15 15 1 -0.03 0.05 -0.02 -0.01 0.03 -0.11 -0.02 0.04 -0.26 16 1 0.01 0.01 0.02 0.00 -0.01 0.06 -0.03 0.03 -0.26 17 7 0.05 -0.00 -0.00 0.02 -0.04 0.15 0.01 -0.01 0.01 18 8 0.00 -0.02 -0.00 0.04 -0.05 0.18 0.03 -0.04 0.19 19 8 -0.00 0.01 0.00 0.02 -0.06 0.24 -0.02 0.00 -0.16 20 1 0.04 -0.01 0.02 0.03 -0.00 -0.05 0.04 -0.03 0.24 21 1 0.01 0.00 -0.01 0.01 0.04 -0.22 0.04 -0.02 0.22 22 1 0.03 0.11 -0.19 0.00 0.05 -0.24 0.02 0.02 0.06 23 1 0.02 0.06 0.08 -0.01 0.04 -0.16 -0.00 0.03 -0.01 24 6 0.00 0.03 -0.02 -0.03 0.02 -0.06 -0.02 -0.06 0.15 25 6 -0.00 -0.00 0.02 -0.04 -0.01 0.03 -0.02 -0.09 0.17 26 1 -0.00 -0.02 0.05 -0.06 -0.02 0.08 -0.03 -0.15 0.29 27 1 0.02 0.04 -0.03 -0.03 0.02 -0.08 -0.02 -0.10 0.26 28 1 -0.02 0.06 -0.07 0.02 0.04 -0.14 0.01 0.15 -0.27 29 1 -0.04 -0.01 0.04 -0.00 -0.00 0.02 0.01 0.11 -0.25 30 1 -0.01 -0.00 -0.01 -0.07 -0.12 0.36 -0.02 -0.03 -0.04 31 1 -0.02 0.00 -0.00 0.05 -0.10 0.25 0.02 0.17 -0.12 32 1 -0.00 -0.01 -0.00 -0.13 -0.06 0.24 -0.02 -0.07 -0.24 33 8 -0.03 -0.40 0.52 0.06 0.10 -0.15 0.02 0.04 -0.01 34 1 0.02 -0.32 0.27 0.08 0.05 -0.20 0.01 0.09 -0.01 4 5 6 A A A Frequencies -- 46.1655 61.3872 78.2016 Red. masses -- 5.3645 6.0360 5.5768 Frc consts -- 0.0067 0.0134 0.0201 IR Inten -- 0.6343 13.2878 11.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.24 -0.07 0.02 0.05 -0.12 0.00 0.05 -0.24 2 8 -0.00 0.13 0.06 0.02 0.03 -0.09 -0.01 -0.07 0.05 3 6 -0.00 0.05 0.05 0.00 -0.01 0.01 -0.01 -0.04 0.08 4 6 0.07 0.03 -0.02 -0.03 -0.09 0.18 -0.04 -0.03 0.11 5 6 0.06 -0.05 -0.03 -0.03 -0.11 0.22 -0.04 0.01 0.10 6 6 -0.02 -0.11 0.01 -0.01 -0.05 0.10 -0.00 0.04 0.05 7 6 -0.02 -0.15 -0.03 -0.01 -0.02 0.05 0.01 0.09 -0.02 8 6 -0.02 -0.15 -0.06 -0.02 -0.00 -0.08 -0.01 0.10 0.04 9 6 -0.02 -0.10 -0.07 -0.02 0.01 -0.13 -0.01 0.09 -0.00 10 6 -0.07 -0.06 -0.08 -0.02 0.01 -0.12 0.03 0.07 0.03 11 6 -0.07 0.00 -0.05 -0.02 0.00 -0.07 0.02 0.03 0.01 12 6 -0.00 0.03 -0.01 -0.02 0.00 -0.06 -0.02 0.01 -0.02 13 6 0.05 -0.01 -0.01 -0.02 0.01 -0.14 -0.06 0.04 -0.06 14 6 0.04 -0.07 -0.05 -0.03 0.01 -0.17 -0.05 0.08 -0.08 15 1 0.08 -0.10 -0.05 -0.03 0.02 -0.22 -0.08 0.11 -0.12 16 1 0.10 0.01 0.01 -0.03 0.01 -0.17 -0.09 0.03 -0.10 17 7 0.00 0.10 0.05 -0.01 -0.01 0.05 -0.02 -0.05 0.01 18 8 -0.06 0.14 0.03 0.01 -0.04 0.25 0.01 -0.05 -0.16 19 8 0.07 0.12 0.11 -0.02 -0.00 -0.04 -0.05 -0.10 0.23 20 1 -0.11 0.03 -0.05 -0.02 -0.00 -0.03 0.05 0.00 0.04 21 1 -0.12 -0.08 -0.10 -0.03 0.01 -0.12 0.06 0.07 0.08 22 1 -0.03 -0.15 -0.07 -0.03 0.01 -0.12 -0.01 0.08 0.14 23 1 -0.04 -0.16 -0.04 -0.01 -0.05 0.12 0.02 0.14 -0.13 24 6 -0.09 -0.09 0.08 0.01 0.00 -0.02 0.02 0.02 0.06 25 6 -0.08 -0.02 0.11 0.02 0.02 -0.07 0.02 -0.02 0.08 26 1 -0.14 -0.01 0.16 0.04 0.08 -0.18 0.04 -0.03 0.06 27 1 -0.15 -0.14 0.12 0.02 0.04 -0.10 0.05 0.04 0.03 28 1 0.11 -0.06 -0.09 -0.05 -0.17 0.34 -0.06 0.02 0.10 29 1 0.13 0.08 -0.06 -0.04 -0.14 0.27 -0.07 -0.05 0.12 30 1 0.09 0.31 -0.07 0.05 0.12 -0.27 0.02 0.06 -0.35 31 1 0.10 0.34 -0.08 -0.11 -0.01 -0.11 -0.13 0.23 -0.25 32 1 0.19 0.16 -0.15 0.14 0.05 -0.03 0.12 -0.07 -0.35 33 8 0.02 -0.15 -0.04 0.13 0.15 0.19 0.16 -0.16 -0.16 34 1 0.03 -0.18 -0.06 0.19 0.08 0.04 0.15 -0.11 -0.16 7 8 9 A A A Frequencies -- 88.4128 106.3969 112.4534 Red. masses -- 5.2029 5.0619 5.1177 Frc consts -- 0.0240 0.0338 0.0381 IR Inten -- 4.1172 23.0503 20.3028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.10 0.03 0.09 -0.16 0.03 0.06 0.03 2 8 0.01 0.03 -0.07 -0.05 -0.10 0.22 -0.02 0.04 0.00 3 6 0.00 0.02 -0.05 -0.03 -0.06 0.10 -0.02 -0.00 -0.02 4 6 0.01 0.02 -0.05 -0.03 -0.08 0.13 0.01 -0.02 -0.02 5 6 0.00 0.00 -0.02 -0.01 -0.04 0.03 0.01 -0.05 -0.04 6 6 -0.01 -0.01 0.01 -0.00 0.01 -0.10 -0.01 -0.05 -0.07 7 6 -0.01 -0.03 0.04 -0.00 0.00 -0.09 -0.01 -0.02 -0.11 8 6 0.01 -0.05 0.02 0.02 -0.02 -0.09 -0.04 -0.00 -0.13 9 6 0.01 -0.05 -0.02 0.03 -0.04 -0.00 -0.03 -0.01 0.01 10 6 0.00 -0.06 0.15 0.03 -0.04 0.08 -0.03 -0.02 0.13 11 6 0.00 -0.04 0.13 0.03 -0.03 0.10 -0.02 -0.03 0.18 12 6 0.01 -0.01 -0.03 0.04 -0.02 0.05 -0.03 -0.02 0.13 13 6 0.01 0.00 -0.22 0.05 -0.02 0.03 -0.03 -0.02 0.12 14 6 0.01 -0.01 -0.24 0.04 -0.03 0.01 -0.03 -0.02 0.07 15 1 0.01 -0.00 -0.43 0.05 -0.03 -0.03 -0.03 -0.01 0.04 16 1 0.01 0.03 -0.38 0.06 -0.01 0.01 -0.02 -0.02 0.11 17 7 0.01 0.02 0.01 0.04 0.02 -0.02 -0.04 -0.00 -0.01 18 8 -0.02 0.06 -0.20 0.02 0.03 -0.07 -0.05 0.01 -0.11 19 8 0.06 -0.00 0.25 0.06 0.03 -0.04 -0.05 0.00 -0.07 20 1 0.00 -0.05 0.27 0.02 -0.03 0.14 -0.02 -0.03 0.23 21 1 0.00 -0.09 0.31 0.02 -0.05 0.10 -0.03 -0.03 0.15 22 1 0.02 -0.05 0.06 0.03 -0.01 -0.12 -0.06 0.00 -0.19 23 1 -0.02 -0.05 0.09 -0.01 -0.02 -0.03 0.00 -0.04 -0.05 24 6 -0.01 -0.01 0.00 -0.00 0.04 -0.15 -0.04 -0.04 -0.06 25 6 0.00 0.01 -0.03 -0.02 0.01 -0.05 -0.04 -0.01 -0.03 26 1 0.00 0.01 -0.04 -0.02 0.03 -0.08 -0.06 0.00 -0.03 27 1 -0.01 -0.02 0.03 0.01 0.09 -0.26 -0.06 -0.04 -0.08 28 1 0.00 0.00 -0.02 -0.01 -0.07 0.08 0.02 -0.06 -0.04 29 1 0.01 0.03 -0.07 -0.03 -0.13 0.24 0.03 -0.02 0.00 30 1 -0.03 -0.07 0.13 0.03 0.13 -0.20 0.02 0.10 0.04 31 1 0.03 -0.18 0.11 -0.06 0.39 -0.19 0.05 0.04 0.03 32 1 -0.09 0.03 0.19 0.17 -0.10 -0.38 0.05 0.05 0.04 33 8 -0.06 0.11 0.14 -0.21 0.18 0.02 0.36 0.10 0.03 34 1 -0.05 0.10 0.11 -0.16 -0.07 -0.02 0.27 0.65 0.00 10 11 12 A A A Frequencies -- 136.1327 146.1782 170.4905 Red. masses -- 1.2458 4.9119 3.2160 Frc consts -- 0.0136 0.0618 0.0551 IR Inten -- 100.8352 7.6453 47.9814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 0.23 0.09 0.07 -0.02 -0.01 -0.03 2 8 -0.02 -0.02 0.03 0.09 -0.01 0.09 -0.02 -0.08 0.15 3 6 -0.01 0.00 0.01 0.10 -0.05 -0.01 0.01 0.03 -0.03 4 6 -0.01 0.01 0.00 0.12 -0.05 -0.04 0.02 0.06 -0.08 5 6 -0.01 0.02 -0.00 0.11 -0.07 -0.06 0.01 0.06 -0.06 6 6 -0.01 0.02 -0.01 0.07 -0.09 -0.06 0.01 0.04 -0.01 7 6 -0.01 0.00 0.01 0.05 -0.04 0.00 -0.01 -0.02 0.08 8 6 0.01 -0.02 0.04 -0.04 0.03 0.04 0.00 -0.03 0.11 9 6 0.01 -0.02 0.01 -0.05 0.09 0.03 -0.01 -0.05 0.05 10 6 0.00 -0.02 -0.02 -0.05 0.09 0.02 -0.03 -0.04 -0.00 11 6 0.00 -0.01 -0.04 -0.05 0.07 -0.01 -0.04 -0.02 -0.07 12 6 0.01 -0.00 -0.03 -0.09 0.06 -0.03 -0.04 -0.02 -0.07 13 6 0.01 -0.01 -0.03 -0.10 0.07 -0.05 -0.02 -0.03 -0.05 14 6 0.01 -0.02 -0.01 -0.08 0.09 -0.01 -0.02 -0.05 0.01 15 1 0.02 -0.02 0.01 -0.10 0.10 -0.02 -0.02 -0.05 0.03 16 1 0.02 -0.01 -0.03 -0.11 0.07 -0.07 -0.02 -0.03 -0.06 17 7 0.01 0.00 0.00 -0.10 -0.02 0.00 -0.04 0.01 -0.00 18 8 0.00 0.01 0.03 -0.03 -0.07 0.01 -0.07 0.03 0.04 19 8 0.03 0.01 0.01 -0.17 -0.07 0.03 0.01 0.02 0.03 20 1 -0.00 -0.00 -0.05 -0.03 0.06 -0.01 -0.04 -0.02 -0.10 21 1 0.00 -0.02 -0.02 -0.04 0.09 0.04 -0.04 -0.04 0.00 22 1 0.02 -0.02 0.06 -0.10 0.01 0.03 0.02 -0.03 0.13 23 1 -0.01 0.00 0.01 0.12 -0.02 0.04 -0.02 -0.01 0.06 24 6 -0.00 0.03 -0.02 0.07 -0.07 -0.08 0.03 0.07 -0.10 25 6 -0.00 0.02 -0.02 0.07 -0.05 -0.05 0.04 0.08 -0.12 26 1 0.00 0.02 -0.03 0.04 -0.04 -0.05 0.05 0.09 -0.15 27 1 0.00 0.03 -0.04 0.06 -0.07 -0.09 0.04 0.09 -0.13 28 1 -0.02 0.01 0.01 0.13 -0.09 -0.06 0.01 0.06 -0.06 29 1 -0.02 0.00 0.01 0.14 -0.05 -0.03 0.01 0.07 -0.10 30 1 -0.02 -0.02 -0.01 0.19 0.16 0.17 -0.05 -0.17 0.23 31 1 -0.02 0.05 -0.02 0.34 0.16 0.05 0.18 0.30 -0.09 32 1 -0.03 -0.02 -0.06 0.27 0.02 -0.03 -0.18 -0.13 -0.36 33 8 0.01 -0.06 -0.01 -0.11 -0.00 0.04 0.14 -0.00 0.09 34 1 -0.25 0.85 0.41 -0.22 0.28 0.28 0.29 -0.39 -0.25 13 14 15 A A A Frequencies -- 208.7624 226.5421 246.2917 Red. masses -- 6.8988 1.6951 2.6217 Frc consts -- 0.1771 0.0513 0.0937 IR Inten -- 1.7988 10.9956 18.2307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.05 -0.03 -0.03 -0.02 0.13 0.08 0.05 2 8 -0.16 0.04 0.03 0.02 -0.00 -0.01 -0.03 0.02 -0.08 3 6 -0.14 -0.03 -0.06 0.02 0.04 -0.02 -0.04 -0.07 -0.03 4 6 -0.09 -0.06 -0.08 0.02 0.03 0.00 -0.07 -0.08 0.01 5 6 -0.09 -0.11 -0.05 0.01 -0.01 0.06 -0.07 -0.03 0.04 6 6 -0.08 -0.12 -0.02 0.00 -0.02 0.07 -0.03 0.02 0.01 7 6 -0.03 -0.08 0.06 0.00 -0.03 0.03 -0.01 0.10 -0.03 8 6 -0.01 -0.05 0.10 -0.01 -0.01 -0.08 -0.01 0.08 0.03 9 6 0.03 0.06 0.08 -0.01 0.01 -0.08 0.00 0.03 0.03 10 6 0.04 0.08 0.04 -0.01 0.01 -0.04 0.05 -0.01 0.02 11 6 0.07 0.13 -0.04 -0.00 0.01 0.06 0.04 -0.06 -0.03 12 6 0.11 0.14 -0.06 0.01 0.01 0.09 0.00 -0.07 -0.05 13 6 0.09 0.15 -0.03 0.01 0.02 0.04 -0.03 -0.05 -0.02 14 6 0.10 0.10 0.04 0.01 0.01 -0.05 -0.03 0.00 0.03 15 1 0.14 0.07 0.06 0.01 0.01 -0.09 -0.06 0.02 0.06 16 1 0.10 0.16 -0.05 0.02 0.02 0.06 -0.08 -0.08 -0.02 17 7 0.13 -0.01 -0.02 0.00 -0.00 0.02 0.02 -0.01 -0.01 18 8 0.29 -0.12 -0.01 0.02 -0.01 -0.04 -0.07 0.04 0.02 19 8 -0.03 -0.09 0.02 -0.03 -0.01 -0.03 0.12 0.04 0.01 20 1 0.02 0.16 -0.07 -0.01 0.02 0.10 0.07 -0.09 -0.05 21 1 0.05 0.08 0.06 -0.02 0.01 -0.07 0.09 0.01 0.03 22 1 -0.06 -0.07 0.13 -0.02 -0.01 -0.12 0.03 0.09 0.08 23 1 0.00 -0.07 0.05 -0.02 -0.05 0.05 0.01 0.12 -0.06 24 6 -0.13 -0.07 -0.06 0.01 0.00 0.03 -0.00 -0.02 0.02 25 6 -0.15 -0.03 -0.08 0.02 0.04 -0.02 -0.01 -0.08 0.01 26 1 -0.14 -0.02 -0.10 0.01 0.05 -0.04 0.02 -0.11 0.01 27 1 -0.18 -0.09 -0.09 0.00 0.00 0.03 0.03 -0.01 0.03 28 1 -0.10 -0.12 -0.04 0.01 -0.03 0.09 -0.11 -0.01 0.05 29 1 -0.04 -0.04 -0.09 0.02 0.04 -0.03 -0.09 -0.08 -0.01 30 1 -0.10 0.11 0.28 -0.10 -0.30 0.45 0.03 0.02 0.53 31 1 0.17 0.24 0.01 0.37 0.27 -0.09 0.59 0.24 -0.01 32 1 -0.13 0.05 -0.13 -0.41 -0.09 -0.40 -0.09 0.00 -0.23 33 8 0.05 -0.01 0.09 -0.03 -0.04 -0.01 -0.00 0.03 -0.03 34 1 0.12 -0.13 -0.09 -0.08 0.04 0.11 0.00 0.02 -0.04 16 17 18 A A A Frequencies -- 266.7368 308.1759 330.2039 Red. masses -- 3.6280 4.5209 3.7665 Frc consts -- 0.1521 0.2530 0.2420 IR Inten -- 9.6312 4.4936 11.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 0.06 -0.18 -0.01 -0.03 -0.04 0.01 -0.01 2 8 -0.06 -0.06 0.08 -0.01 0.05 0.07 0.01 0.06 -0.07 3 6 -0.03 -0.05 -0.07 0.01 0.07 0.00 -0.01 -0.02 0.08 4 6 -0.06 -0.01 -0.11 0.10 0.02 -0.03 0.01 -0.04 0.08 5 6 -0.07 0.04 -0.02 0.08 -0.13 -0.03 0.03 -0.01 -0.06 6 6 -0.04 0.02 0.09 0.03 -0.16 -0.02 0.03 0.01 -0.13 7 6 -0.03 0.02 0.16 0.06 -0.04 0.05 0.02 0.03 -0.07 8 6 -0.01 0.03 0.03 -0.04 0.08 0.02 0.04 -0.04 0.27 9 6 -0.02 0.03 -0.11 -0.02 0.17 0.01 0.01 -0.02 0.00 10 6 0.01 0.02 -0.12 0.09 0.10 -0.02 -0.01 0.01 -0.12 11 6 0.03 -0.03 0.06 0.09 -0.07 -0.00 -0.01 0.01 -0.03 12 6 0.03 -0.04 0.18 0.02 -0.12 0.01 0.01 -0.02 0.20 13 6 -0.00 -0.02 0.07 -0.09 -0.04 -0.00 0.01 -0.01 0.06 14 6 -0.02 0.03 -0.12 -0.09 0.13 0.00 0.00 -0.00 -0.15 15 1 -0.03 0.05 -0.22 -0.17 0.18 0.00 -0.00 0.01 -0.30 16 1 -0.02 -0.03 0.08 -0.22 -0.11 -0.01 0.03 -0.00 0.05 17 7 0.03 -0.01 0.04 0.03 -0.05 -0.00 -0.01 -0.00 0.06 18 8 0.00 0.02 -0.05 -0.10 0.04 0.01 -0.02 0.01 -0.04 19 8 0.05 0.01 -0.06 0.18 0.03 -0.02 -0.04 0.00 -0.05 20 1 0.03 -0.03 0.08 0.18 -0.14 -0.01 -0.02 0.03 -0.14 21 1 0.03 0.04 -0.21 0.22 0.17 -0.03 -0.04 0.02 -0.27 22 1 0.00 0.04 0.02 -0.13 0.06 -0.02 0.08 -0.09 0.58 23 1 -0.04 0.02 0.15 0.16 -0.01 0.07 0.06 0.10 -0.21 24 6 0.02 0.02 0.01 -0.05 -0.10 -0.04 -0.00 -0.00 -0.08 25 6 0.02 -0.01 -0.11 -0.05 0.04 -0.03 -0.03 -0.04 0.09 26 1 0.08 -0.03 -0.15 -0.11 0.09 -0.03 -0.06 -0.05 0.13 27 1 0.06 0.04 0.03 -0.15 -0.14 -0.07 -0.02 0.00 -0.12 28 1 -0.12 0.08 -0.03 0.14 -0.18 -0.03 0.05 -0.01 -0.10 29 1 -0.10 -0.01 -0.14 0.17 0.06 -0.02 0.03 -0.05 0.11 30 1 0.14 0.37 -0.22 -0.13 -0.13 -0.17 -0.05 -0.10 0.10 31 1 -0.10 -0.11 0.10 -0.34 0.02 -0.02 0.05 0.04 -0.03 32 1 0.47 0.03 0.26 -0.22 0.03 0.00 -0.17 0.03 -0.07 33 8 0.01 -0.07 0.02 -0.01 -0.02 0.02 0.01 0.04 0.04 34 1 -0.01 -0.06 0.08 -0.04 -0.05 0.13 0.07 0.06 -0.17 19 20 21 A A A Frequencies -- 398.0531 412.2577 426.2814 Red. masses -- 6.9331 3.7646 2.9764 Frc consts -- 0.6472 0.3770 0.3187 IR Inten -- 14.0865 147.8870 0.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.03 0.02 0.00 -0.01 0.00 -0.00 0.00 2 8 0.16 -0.07 0.00 0.01 0.03 -0.09 -0.00 -0.00 -0.00 3 6 0.12 0.07 0.04 -0.03 -0.07 0.14 -0.00 -0.00 0.00 4 6 0.04 0.12 0.04 -0.04 -0.05 0.13 0.03 0.09 -0.18 5 6 0.01 0.05 0.03 0.02 0.10 -0.16 -0.03 -0.08 0.17 6 6 -0.12 -0.00 -0.02 0.02 0.08 -0.12 0.00 0.01 -0.01 7 6 -0.18 -0.01 -0.09 -0.02 -0.10 0.21 0.00 -0.01 0.02 8 6 -0.23 -0.01 0.06 -0.03 -0.03 -0.06 0.00 -0.00 -0.00 9 6 -0.22 0.01 0.03 -0.04 0.03 0.01 0.00 -0.00 0.01 10 6 -0.14 -0.05 0.02 -0.02 0.04 -0.09 -0.00 0.01 -0.05 11 6 -0.11 -0.05 -0.03 0.00 -0.02 0.10 0.00 -0.01 0.05 12 6 0.04 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 13 6 -0.09 0.05 0.04 -0.04 0.02 -0.10 -0.00 0.01 -0.05 14 6 -0.13 0.06 -0.02 -0.02 0.02 0.10 0.00 -0.01 0.04 15 1 -0.07 0.02 -0.06 -0.02 0.02 0.13 0.01 -0.01 0.08 16 1 -0.18 -0.00 0.07 -0.08 0.02 -0.25 -0.01 0.01 -0.12 17 7 0.17 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 18 8 0.22 -0.04 -0.02 0.02 -0.00 -0.01 0.00 0.00 -0.00 19 8 0.22 0.02 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.20 0.02 -0.08 0.01 -0.03 0.22 0.01 -0.01 0.10 21 1 -0.08 -0.02 0.02 0.00 0.06 -0.16 -0.01 0.01 -0.10 22 1 -0.24 -0.04 0.17 -0.10 0.02 -0.42 -0.01 0.01 -0.06 23 1 -0.16 0.03 -0.16 -0.05 -0.17 0.38 -0.00 -0.01 0.01 24 6 -0.06 -0.02 -0.03 0.02 0.07 -0.10 0.03 0.09 -0.19 25 6 -0.02 0.03 0.02 -0.01 -0.02 0.07 -0.03 -0.09 0.19 26 1 -0.14 0.11 0.05 0.00 -0.02 0.04 -0.06 -0.18 0.39 27 1 -0.04 -0.01 -0.02 0.03 0.09 -0.14 0.07 0.20 -0.41 28 1 0.10 -0.02 0.04 0.02 0.16 -0.26 -0.07 -0.20 0.42 29 1 0.03 0.12 0.03 -0.05 -0.08 0.18 0.05 0.16 -0.35 30 1 0.15 -0.12 -0.05 -0.00 -0.03 0.10 0.01 0.03 -0.04 31 1 0.13 -0.12 -0.03 0.12 -0.01 -0.02 -0.02 -0.03 0.01 32 1 0.15 -0.11 -0.02 -0.06 0.02 -0.04 0.03 0.01 0.04 33 8 -0.00 0.02 0.01 0.03 -0.06 0.02 0.00 -0.00 0.01 34 1 0.06 0.14 -0.28 0.02 -0.11 0.09 0.00 -0.02 0.01 22 23 24 A A A Frequencies -- 435.9884 465.2944 485.7091 Red. masses -- 3.2234 4.6355 2.3543 Frc consts -- 0.3610 0.5913 0.3272 IR Inten -- 40.3740 4.7437 13.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.16 0.10 0.02 0.00 -0.00 0.00 2 8 -0.01 0.01 -0.04 0.01 0.13 0.05 0.00 -0.01 0.01 3 6 -0.02 -0.03 0.06 0.02 -0.07 -0.00 0.01 0.02 -0.04 4 6 -0.01 0.00 -0.00 0.05 -0.09 -0.03 -0.00 0.00 -0.00 5 6 -0.00 0.02 -0.01 0.03 -0.05 -0.04 -0.01 -0.01 0.02 6 6 0.01 0.03 -0.03 0.05 -0.02 -0.01 0.00 0.01 -0.03 7 6 0.00 -0.07 0.09 0.02 0.18 0.11 -0.00 0.02 0.01 8 6 -0.00 -0.03 -0.07 -0.04 0.21 0.00 -0.00 0.03 -0.08 9 6 -0.00 0.03 -0.03 -0.09 -0.09 -0.04 0.02 -0.03 0.21 10 6 0.03 0.01 0.21 -0.10 -0.14 0.01 0.01 -0.02 0.04 11 6 0.00 0.02 -0.17 -0.10 -0.04 -0.00 -0.01 0.01 -0.12 12 6 0.00 -0.00 -0.04 -0.01 0.02 -0.03 0.01 -0.02 0.17 13 6 0.01 -0.02 0.20 -0.03 -0.01 0.03 -0.00 0.01 -0.09 14 6 -0.02 0.05 -0.17 -0.06 -0.11 -0.03 0.00 -0.01 0.00 15 1 -0.04 0.08 -0.33 0.01 -0.16 -0.02 -0.02 0.03 -0.37 16 1 0.01 -0.06 0.46 0.00 -0.01 0.10 -0.02 0.05 -0.45 17 7 -0.01 -0.01 -0.02 0.05 0.06 -0.01 0.00 -0.00 0.06 18 8 -0.02 -0.00 0.02 0.16 -0.00 -0.01 0.00 0.01 -0.02 19 8 0.02 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.01 -0.02 20 1 0.00 0.04 -0.36 -0.19 0.02 0.04 -0.04 0.06 -0.49 21 1 0.06 -0.02 0.44 -0.14 -0.18 0.08 -0.02 0.02 -0.24 22 1 -0.05 -0.03 -0.16 0.10 0.28 -0.10 -0.02 0.09 -0.38 23 1 -0.04 -0.11 0.17 0.18 0.20 0.20 -0.00 -0.04 0.18 24 6 0.02 0.06 -0.08 0.10 -0.05 -0.04 -0.01 -0.02 0.02 25 6 -0.01 -0.03 0.07 0.07 -0.09 -0.02 -0.00 0.00 -0.00 26 1 0.00 -0.05 0.09 0.12 -0.12 -0.04 -0.02 -0.02 0.06 27 1 0.04 0.10 -0.17 0.14 -0.03 -0.06 -0.02 -0.05 0.10 28 1 -0.02 0.03 0.00 0.02 -0.03 -0.05 -0.01 -0.06 0.11 29 1 -0.01 0.02 -0.04 0.02 -0.10 -0.06 -0.01 -0.03 0.07 30 1 -0.00 0.01 0.03 -0.11 -0.09 -0.05 0.00 -0.00 -0.01 31 1 0.04 -0.01 -0.00 -0.26 0.13 0.02 -0.01 0.01 0.00 32 1 -0.00 0.01 0.00 -0.28 0.14 0.01 0.01 -0.01 -0.00 33 8 0.01 -0.03 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.02 34 1 -0.01 -0.05 0.09 -0.04 -0.13 0.23 -0.01 -0.02 0.04 25 26 27 A A A Frequencies -- 501.4882 538.5547 543.9855 Red. masses -- 4.3466 2.2361 5.7705 Frc consts -- 0.6440 0.3821 1.0061 IR Inten -- 17.3619 108.4085 21.3238 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 -0.03 0.00 0.00 -0.01 0.03 -0.01 0.00 2 8 0.06 -0.07 -0.03 0.00 0.02 -0.04 -0.13 -0.09 -0.06 3 6 0.01 0.10 0.07 -0.03 -0.09 0.19 -0.08 0.04 -0.02 4 6 -0.01 0.12 0.06 0.01 0.01 -0.03 0.00 0.00 0.01 5 6 -0.03 -0.08 -0.05 0.01 0.01 -0.03 0.04 -0.02 -0.00 6 6 -0.10 -0.10 -0.06 -0.03 -0.09 0.19 0.10 0.01 -0.01 7 6 -0.04 0.16 0.14 0.01 0.01 -0.07 0.11 -0.10 -0.06 8 6 0.03 0.16 0.02 -0.01 0.01 -0.04 0.01 -0.04 0.01 9 6 0.04 -0.04 -0.04 0.01 -0.00 0.04 -0.01 0.07 0.01 10 6 0.08 -0.06 -0.01 0.01 -0.01 0.02 0.03 0.01 -0.00 11 6 0.07 -0.02 0.00 0.00 -0.00 -0.03 0.01 -0.18 -0.02 12 6 0.02 -0.00 -0.03 0.00 -0.01 0.04 -0.03 -0.13 -0.01 13 6 0.06 -0.04 0.01 0.00 -0.00 -0.03 -0.11 -0.17 -0.02 14 6 0.05 -0.07 -0.02 0.00 -0.00 0.02 -0.11 0.01 0.01 15 1 0.07 -0.09 0.00 -0.01 0.01 -0.04 -0.23 0.09 0.04 16 1 0.10 -0.02 0.07 -0.01 0.01 -0.13 -0.26 -0.25 -0.01 17 7 -0.03 0.05 -0.00 0.00 0.00 0.02 0.02 0.18 0.02 18 8 -0.00 0.04 0.01 0.00 0.00 -0.00 0.27 0.07 -0.01 19 8 -0.13 0.01 0.01 -0.01 0.01 -0.00 -0.18 0.13 0.03 20 1 0.08 -0.03 0.06 0.00 0.01 -0.13 0.13 -0.26 -0.05 21 1 0.08 -0.07 0.05 0.01 0.01 -0.07 0.14 0.06 -0.01 22 1 0.18 0.25 -0.09 0.01 -0.01 0.09 -0.11 -0.10 0.08 23 1 0.10 0.17 0.24 0.00 0.04 -0.15 0.08 -0.09 -0.12 24 6 -0.14 -0.10 -0.09 0.01 0.02 -0.03 0.01 0.08 0.04 25 6 -0.11 0.08 0.03 0.00 0.01 -0.02 0.01 0.10 0.05 26 1 -0.30 0.21 0.03 0.07 0.19 -0.41 0.06 0.04 0.08 27 1 -0.24 -0.13 -0.16 0.06 0.18 -0.39 -0.07 0.03 0.06 28 1 0.12 -0.17 -0.08 0.06 0.19 -0.39 -0.02 0.00 0.04 29 1 0.10 0.16 0.07 0.07 0.20 -0.42 0.09 0.01 0.09 30 1 0.11 -0.02 0.01 -0.00 0.00 0.00 -0.02 0.18 0.08 31 1 0.18 -0.12 -0.03 0.02 -0.03 -0.00 0.15 -0.05 -0.00 32 1 0.17 -0.12 -0.02 -0.02 0.02 0.02 0.15 -0.06 -0.00 33 8 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.00 34 1 -0.02 -0.08 0.14 -0.02 -0.01 0.05 -0.05 -0.17 0.33 28 29 30 A A A Frequencies -- 551.6019 580.8068 641.6150 Red. masses -- 2.4637 1.5363 7.1819 Frc consts -- 0.4417 0.3053 1.7420 IR Inten -- 33.1596 439.1666 6.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 2 8 -0.10 -0.08 -0.05 0.08 0.04 0.04 0.01 0.01 0.01 3 6 -0.07 0.05 0.00 0.05 -0.03 -0.02 0.01 0.03 0.02 4 6 0.00 0.02 0.01 -0.02 -0.00 -0.00 -0.08 0.06 0.01 5 6 0.02 -0.05 -0.02 -0.03 0.05 0.01 -0.09 -0.05 -0.04 6 6 0.08 -0.03 -0.01 -0.06 0.03 -0.01 -0.01 -0.03 -0.02 7 6 0.10 0.01 -0.03 -0.05 -0.02 -0.03 -0.00 0.05 0.01 8 6 0.02 0.04 0.01 -0.01 -0.04 0.01 -0.01 0.03 0.00 9 6 -0.02 -0.04 -0.00 0.00 0.01 0.00 0.01 0.12 0.01 10 6 -0.08 -0.02 0.00 0.02 0.02 -0.00 -0.27 0.20 0.04 11 6 -0.08 0.07 0.01 0.02 -0.01 -0.00 -0.29 -0.18 0.00 12 6 -0.02 0.05 0.01 0.02 -0.01 0.00 -0.00 -0.11 -0.02 13 6 -0.01 0.06 0.01 0.01 -0.01 -0.01 0.28 -0.21 -0.04 14 6 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.30 0.18 0.00 15 1 0.03 -0.06 -0.00 -0.00 0.03 0.02 0.20 0.25 0.01 16 1 0.04 0.09 0.01 -0.01 -0.02 -0.01 0.17 -0.26 -0.04 17 7 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 18 8 -0.04 -0.05 -0.00 0.00 0.02 0.00 -0.01 -0.03 -0.00 19 8 0.12 -0.03 -0.01 -0.02 -0.00 0.00 -0.01 -0.03 -0.00 20 1 -0.15 0.12 0.02 0.04 -0.02 -0.01 -0.20 -0.25 -0.01 21 1 -0.16 -0.05 -0.00 0.05 0.03 -0.02 -0.17 0.25 0.04 22 1 0.04 0.03 0.08 -0.01 -0.07 0.11 -0.01 0.03 -0.01 23 1 0.15 0.04 -0.05 -0.10 -0.01 -0.10 0.05 0.05 0.05 24 6 0.00 0.03 0.02 -0.03 -0.01 -0.01 0.08 -0.08 -0.02 25 6 0.00 0.10 0.04 -0.03 -0.07 -0.03 0.09 0.04 0.03 26 1 0.01 0.08 0.05 -0.06 -0.06 -0.01 0.05 0.07 0.03 27 1 -0.09 -0.01 -0.02 0.02 0.01 0.02 0.06 -0.08 -0.03 28 1 0.01 -0.04 -0.02 -0.03 0.04 0.02 -0.05 -0.07 -0.04 29 1 0.11 0.06 0.06 -0.10 -0.04 -0.01 -0.04 0.08 0.02 30 1 -0.01 0.15 0.07 0.03 -0.12 -0.05 -0.00 0.01 0.00 31 1 0.14 -0.06 -0.01 -0.07 0.02 0.00 -0.01 0.02 0.01 32 1 0.14 -0.06 -0.00 -0.07 0.02 -0.00 -0.01 0.02 0.01 33 8 0.03 0.03 -0.03 0.05 0.03 -0.02 0.00 0.00 -0.01 34 1 -0.10 -0.37 0.72 -0.11 -0.43 0.82 -0.01 -0.02 0.04 31 32 33 A A A Frequencies -- 653.1720 674.5626 706.3625 Red. masses -- 6.8544 7.1038 3.4607 Frc consts -- 1.7230 1.9045 1.0174 IR Inten -- 4.0717 51.1964 41.1058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 0.03 -0.03 -0.01 0.00 -0.00 -0.00 2 8 0.03 0.03 0.02 0.10 0.04 0.04 0.00 -0.00 0.01 3 6 0.03 0.08 0.04 0.02 -0.01 0.02 0.01 0.02 -0.05 4 6 -0.26 0.19 0.05 -0.06 0.03 -0.01 -0.00 -0.01 0.03 5 6 -0.29 -0.12 -0.10 -0.08 -0.01 0.01 0.01 0.01 -0.03 6 6 -0.02 -0.08 -0.05 -0.04 0.00 -0.01 -0.01 -0.01 0.03 7 6 -0.02 -0.06 -0.04 0.06 0.05 0.04 0.00 -0.01 0.04 8 6 -0.01 -0.09 -0.02 0.25 -0.07 -0.02 -0.00 0.01 -0.02 9 6 -0.00 -0.02 -0.00 0.21 0.00 -0.02 -0.02 0.03 -0.21 10 6 0.09 -0.04 -0.01 -0.07 0.25 0.04 0.01 -0.01 0.11 11 6 0.10 0.05 -0.00 -0.09 0.18 0.03 -0.02 0.02 -0.16 12 6 0.00 0.02 0.01 -0.23 -0.00 0.02 0.01 -0.02 0.12 13 6 -0.09 0.06 0.01 -0.13 -0.18 -0.01 -0.01 0.02 -0.17 14 6 -0.09 -0.03 0.01 -0.10 -0.17 -0.02 0.01 -0.01 0.10 15 1 -0.07 -0.04 0.02 -0.34 -0.02 0.03 0.04 -0.07 0.59 16 1 -0.07 0.06 0.00 0.01 -0.12 -0.02 0.00 0.00 -0.04 17 7 0.00 0.01 0.00 -0.08 0.01 0.01 0.02 -0.03 0.23 18 8 0.00 0.01 0.00 0.15 -0.15 -0.03 -0.00 0.01 -0.07 19 8 -0.01 0.01 0.00 0.16 0.14 0.00 -0.00 0.01 -0.07 20 1 0.09 0.06 -0.02 0.11 0.06 0.00 -0.01 0.01 -0.08 21 1 0.07 -0.05 -0.02 -0.28 0.14 0.05 0.03 -0.06 0.50 22 1 -0.06 -0.12 0.07 0.32 -0.03 -0.08 0.04 -0.04 0.30 23 1 -0.09 -0.07 -0.08 -0.05 -0.01 0.09 0.02 0.07 -0.15 24 6 0.27 -0.21 -0.06 -0.08 -0.05 -0.01 0.00 0.02 -0.04 25 6 0.30 0.10 0.10 -0.08 -0.04 -0.04 -0.01 -0.01 0.02 26 1 0.21 0.15 0.12 -0.15 0.04 -0.09 -0.03 -0.07 0.14 27 1 0.23 -0.23 -0.07 -0.08 -0.04 -0.04 -0.00 0.01 -0.02 28 1 -0.20 -0.18 -0.12 -0.05 -0.01 -0.02 0.00 0.02 -0.04 29 1 -0.18 0.22 0.08 -0.11 0.04 -0.09 -0.02 -0.06 0.12 30 1 -0.01 0.01 0.00 0.06 -0.14 -0.06 0.00 -0.01 -0.00 31 1 -0.06 0.07 0.03 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.02 -0.04 0.00 -0.01 0.00 -0.00 -0.00 33 8 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.02 34 1 -0.01 -0.04 0.08 0.02 0.07 -0.14 0.01 0.02 -0.04 34 35 36 A A A Frequencies -- 738.7813 766.0301 777.3136 Red. masses -- 3.1315 4.8355 5.0169 Frc consts -- 1.0070 1.6718 1.7860 IR Inten -- 15.5690 14.5355 7.4386 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 0.10 -0.09 -0.03 2 8 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.20 0.11 0.09 3 6 -0.04 -0.10 0.20 0.02 0.05 -0.10 -0.04 0.00 -0.01 4 6 0.02 0.05 -0.10 -0.01 -0.02 0.05 -0.16 -0.09 -0.06 5 6 -0.02 -0.04 0.11 0.00 0.02 -0.04 -0.18 -0.10 -0.07 6 6 0.03 0.10 -0.20 -0.02 -0.05 0.11 0.13 -0.01 0.02 7 6 0.00 -0.00 -0.01 0.00 0.01 -0.06 0.23 -0.07 -0.01 8 6 0.01 -0.02 0.07 -0.00 -0.01 0.03 0.06 0.04 -0.01 9 6 -0.01 0.00 -0.01 0.02 -0.03 0.20 -0.01 0.00 0.01 10 6 -0.00 -0.01 -0.02 -0.01 0.02 -0.10 -0.04 -0.09 -0.01 11 6 -0.00 -0.01 -0.04 0.01 -0.00 0.03 -0.06 -0.08 -0.00 12 6 0.01 0.00 -0.03 -0.03 0.03 -0.25 0.05 0.00 -0.00 13 6 -0.01 0.02 -0.02 0.01 -0.01 0.05 -0.03 0.08 0.01 14 6 -0.00 0.01 -0.01 -0.01 0.01 -0.10 -0.02 0.06 0.00 15 1 0.02 -0.01 0.15 -0.01 0.01 -0.11 0.03 0.03 0.01 16 1 -0.01 -0.01 0.12 0.04 -0.04 0.36 -0.12 0.04 0.02 17 7 0.02 -0.02 0.12 0.03 -0.05 0.35 0.05 -0.00 -0.01 18 8 -0.01 0.02 -0.03 -0.01 0.01 -0.10 -0.02 0.05 0.01 19 8 -0.01 -0.01 -0.04 -0.01 0.02 -0.10 -0.02 -0.05 -0.00 20 1 -0.00 -0.02 0.17 0.04 -0.06 0.45 -0.17 -0.01 0.01 21 1 0.03 -0.04 0.24 0.00 -0.00 0.03 -0.03 -0.09 -0.02 22 1 -0.04 0.04 -0.33 -0.05 0.07 -0.43 -0.03 0.01 -0.03 23 1 0.00 -0.07 0.15 -0.00 -0.06 0.13 0.31 -0.04 -0.02 24 6 -0.02 -0.05 0.12 0.01 0.02 -0.03 -0.10 0.15 0.06 25 6 0.02 0.04 -0.10 -0.01 -0.02 0.05 -0.10 0.07 0.02 26 1 0.07 0.18 -0.40 -0.01 -0.04 0.08 -0.05 0.05 0.02 27 1 -0.04 -0.12 0.26 0.04 0.10 -0.21 -0.26 0.10 -0.01 28 1 -0.04 -0.14 0.31 0.03 0.10 -0.19 -0.38 0.06 -0.08 29 1 0.05 0.16 -0.33 -0.02 -0.04 0.08 -0.18 -0.09 -0.11 30 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.16 -0.35 -0.14 31 1 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.09 -0.02 -0.02 32 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.08 -0.01 -0.02 33 8 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 34 1 0.00 -0.03 0.03 -0.00 -0.01 0.02 0.01 0.08 -0.15 37 38 39 A A A Frequencies -- 804.4253 816.6435 822.0446 Red. masses -- 1.5474 1.2786 1.4268 Frc consts -- 0.5900 0.5024 0.5681 IR Inten -- 41.3045 1.1291 16.7965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 3 6 0.01 0.02 -0.05 -0.00 -0.01 0.01 0.01 0.02 -0.04 4 6 -0.01 -0.01 0.03 0.01 0.03 -0.09 -0.01 -0.00 0.04 5 6 -0.00 0.01 0.00 0.01 0.03 -0.07 0.00 0.01 0.02 6 6 -0.01 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 7 6 0.00 0.02 -0.06 0.00 -0.00 -0.01 0.00 0.01 -0.03 8 6 0.02 -0.03 0.11 -0.01 0.00 0.01 0.02 -0.02 0.06 9 6 -0.00 0.00 -0.04 -0.00 0.00 0.00 0.01 -0.00 0.01 10 6 -0.01 0.01 -0.06 0.00 0.00 0.00 -0.01 -0.00 0.03 11 6 -0.01 0.01 -0.08 0.01 0.00 0.00 -0.01 -0.01 0.04 12 6 0.01 -0.01 0.07 -0.00 -0.00 0.01 0.01 -0.01 0.06 13 6 -0.00 0.00 0.03 0.00 -0.00 -0.01 -0.02 0.02 -0.08 14 6 -0.00 0.00 0.04 0.00 -0.00 -0.01 -0.02 0.02 -0.09 15 1 -0.02 0.03 -0.17 0.01 -0.02 0.08 0.03 -0.06 0.61 16 1 -0.04 0.03 -0.27 0.02 -0.01 0.06 0.01 -0.06 0.46 17 7 0.00 0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.05 18 8 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 0.02 0.01 19 8 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.02 0.01 20 1 0.02 -0.05 0.37 0.01 0.00 -0.03 -0.04 0.04 -0.26 21 1 0.04 -0.08 0.58 0.00 0.00 -0.01 -0.02 0.02 -0.18 22 1 -0.04 0.08 -0.53 -0.03 0.01 -0.05 -0.02 0.06 -0.40 23 1 -0.00 -0.05 0.12 0.01 -0.01 0.02 0.01 -0.06 0.15 24 6 -0.00 -0.01 0.00 -0.01 -0.02 0.05 -0.00 -0.02 0.00 25 6 -0.00 -0.02 0.03 -0.01 -0.02 0.06 -0.00 -0.02 0.01 26 1 0.01 0.02 -0.06 0.08 0.19 -0.40 -0.00 0.02 -0.05 27 1 0.03 0.07 -0.15 0.05 0.16 -0.33 0.03 0.04 -0.10 28 1 0.02 0.06 -0.12 -0.07 -0.19 0.39 0.04 0.08 -0.14 29 1 -0.00 0.02 -0.05 -0.10 -0.28 0.58 0.01 0.08 -0.14 30 1 -0.00 0.01 -0.00 0.00 -0.02 0.02 -0.01 0.02 -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 -0.01 -0.00 -0.01 0.00 0.00 0.00 33 8 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 34 1 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 40 41 42 A A A Frequencies -- 830.6161 848.8137 853.6234 Red. masses -- 5.2714 1.9323 5.7630 Frc consts -- 2.1428 0.8203 2.4742 IR Inten -- 10.7141 84.7994 147.6440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.01 2 8 -0.05 -0.03 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.03 3 6 0.04 0.01 -0.02 -0.02 -0.05 0.12 0.03 -0.03 0.06 4 6 -0.00 0.11 0.04 0.01 0.03 -0.07 -0.04 0.17 0.02 5 6 0.03 0.08 0.04 0.00 0.02 -0.05 0.02 0.14 0.04 6 6 -0.03 0.01 -0.01 -0.02 -0.05 0.10 -0.01 -0.03 0.07 7 6 0.05 0.05 0.04 -0.00 0.00 -0.04 0.15 -0.01 -0.01 8 6 0.21 -0.07 -0.06 -0.00 0.01 0.01 0.13 -0.03 -0.01 9 6 0.09 -0.01 -0.03 0.01 -0.01 0.05 0.04 -0.01 0.01 10 6 -0.09 0.03 0.02 -0.01 0.05 -0.03 0.01 -0.21 -0.03 11 6 -0.11 -0.03 0.01 -0.00 0.03 -0.01 -0.06 -0.18 -0.02 12 6 0.08 -0.01 -0.05 0.01 -0.00 0.03 -0.02 -0.00 0.01 13 6 -0.12 0.04 0.05 -0.00 -0.03 -0.02 -0.04 0.19 0.02 14 6 -0.10 0.03 0.05 -0.02 -0.04 -0.04 0.04 0.22 0.01 15 1 -0.22 0.13 -0.22 -0.02 -0.05 0.17 0.11 0.19 0.06 16 1 -0.31 -0.02 -0.15 0.02 -0.04 0.12 -0.16 0.13 0.06 17 7 0.18 -0.01 0.02 0.04 0.00 -0.03 -0.12 0.01 0.00 18 8 -0.01 0.23 0.02 -0.00 0.05 0.01 0.00 -0.18 -0.02 19 8 -0.04 -0.23 -0.03 -0.01 -0.06 -0.00 0.02 0.18 0.02 20 1 -0.22 0.04 0.00 0.02 0.01 0.12 -0.16 -0.12 0.02 21 1 -0.18 -0.00 -0.08 -0.03 0.01 0.17 0.08 -0.19 0.00 22 1 0.35 -0.07 0.20 -0.03 0.04 -0.18 0.17 -0.00 -0.06 23 1 -0.04 0.02 0.02 0.00 0.02 -0.07 0.18 -0.04 0.07 24 6 -0.01 -0.13 -0.03 0.01 0.04 -0.07 -0.00 -0.10 -0.10 25 6 -0.04 -0.11 -0.02 0.02 0.05 -0.09 -0.05 -0.11 -0.12 26 1 -0.11 0.05 -0.21 -0.09 -0.26 0.55 -0.23 -0.18 0.22 27 1 0.09 -0.02 -0.19 -0.07 -0.19 0.41 0.04 -0.19 0.16 28 1 0.13 0.01 0.06 -0.04 -0.10 0.20 0.07 0.04 0.16 29 1 -0.07 0.05 0.11 -0.06 -0.17 0.35 -0.20 0.00 0.24 30 1 -0.05 0.10 0.04 -0.00 -0.01 0.01 -0.04 0.08 0.04 31 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.02 0.01 0.00 32 1 0.03 0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 33 8 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 34 1 0.01 0.03 -0.05 -0.00 0.00 0.00 0.00 0.03 -0.05 43 44 45 A A A Frequencies -- 866.7584 885.7432 955.0255 Red. masses -- 2.0153 3.9368 1.2521 Frc consts -- 0.8920 1.8198 0.6729 IR Inten -- 95.2768 21.3993 385.7141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 2 8 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 3 6 0.01 0.01 -0.02 0.04 -0.01 -0.02 -0.00 -0.01 0.02 4 6 -0.01 0.01 0.02 -0.09 0.15 0.07 0.00 0.03 -0.05 5 6 0.00 0.01 0.02 -0.01 0.15 0.07 -0.01 -0.02 0.08 6 6 0.01 0.02 -0.04 0.06 -0.01 -0.02 0.01 0.01 -0.02 7 6 0.02 -0.02 0.05 0.20 -0.17 -0.02 0.02 0.01 -0.04 8 6 -0.01 0.04 -0.14 -0.12 0.15 0.04 -0.03 -0.00 -0.00 9 6 0.01 -0.02 0.17 -0.08 0.03 -0.02 -0.01 0.00 -0.01 10 6 -0.01 0.01 -0.11 0.01 0.05 0.02 -0.00 0.00 0.00 11 6 -0.01 0.01 -0.07 0.03 0.07 0.02 0.01 0.01 -0.01 12 6 0.01 -0.01 0.08 -0.00 0.01 -0.01 -0.01 0.00 0.01 13 6 0.00 0.00 -0.03 0.06 -0.10 -0.00 0.01 -0.01 -0.01 14 6 -0.01 0.00 -0.08 0.01 -0.15 -0.01 -0.00 -0.01 0.01 15 1 0.03 -0.04 0.31 0.10 -0.20 -0.11 -0.00 -0.00 -0.04 16 1 0.03 -0.03 0.25 0.20 -0.02 -0.11 0.03 -0.01 0.03 17 7 -0.00 0.01 -0.05 0.01 -0.00 0.01 0.02 -0.00 -0.00 18 8 0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 19 8 0.00 -0.00 0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 20 1 0.03 -0.06 0.47 0.06 0.07 -0.07 0.03 -0.00 0.03 21 1 0.03 -0.06 0.47 0.01 0.06 -0.06 -0.01 -0.00 -0.02 22 1 0.03 -0.08 0.48 -0.37 0.09 -0.12 -0.05 -0.07 0.27 23 1 0.03 0.03 -0.08 0.44 0.02 -0.27 0.06 -0.23 0.61 24 6 -0.00 -0.02 0.01 -0.01 -0.08 -0.03 -0.01 -0.02 0.05 25 6 -0.01 -0.02 0.02 -0.06 -0.13 -0.05 0.00 0.02 -0.05 26 1 0.01 0.06 -0.15 -0.13 -0.03 -0.14 -0.05 -0.12 0.25 27 1 0.02 0.02 -0.07 0.05 -0.06 -0.03 0.05 0.13 -0.29 28 1 0.01 0.02 -0.02 -0.04 0.18 0.08 0.04 0.21 -0.37 29 1 -0.00 0.05 -0.09 -0.23 0.14 -0.07 -0.06 -0.13 0.27 30 1 -0.00 0.01 0.00 -0.02 0.05 0.02 -0.00 -0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 33 8 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 34 1 0.00 0.01 -0.02 0.01 0.04 -0.06 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 962.8333 973.1283 987.4001 Red. masses -- 1.2882 1.3501 1.3074 Frc consts -- 0.7036 0.7533 0.7510 IR Inten -- 486.3168 151.3157 28.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 4 6 -0.02 -0.02 0.07 0.00 0.02 -0.03 -0.00 -0.00 -0.00 5 6 0.01 0.05 -0.09 -0.01 -0.02 0.04 0.00 -0.00 -0.00 6 6 0.00 -0.02 0.04 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 6 0.02 0.02 -0.05 0.01 0.01 -0.03 -0.00 -0.00 0.01 8 6 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 9 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.08 11 6 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.09 12 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.03 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.08 14 6 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.01 0.06 15 1 -0.02 0.01 -0.05 -0.01 0.01 -0.03 -0.02 0.03 -0.37 16 1 0.02 -0.01 0.05 0.01 -0.01 0.04 0.04 -0.06 0.51 17 7 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.02 -0.00 0.04 0.01 -0.00 0.03 0.04 -0.08 0.57 21 1 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.07 -0.46 22 1 -0.04 -0.06 0.24 -0.02 -0.03 0.09 0.00 0.02 -0.08 23 1 0.04 -0.21 0.57 0.02 -0.11 0.29 -0.01 0.04 -0.12 24 6 0.00 0.00 -0.01 0.02 0.05 -0.11 -0.00 -0.00 0.00 25 6 -0.01 -0.00 -0.00 -0.02 -0.04 0.08 0.00 0.00 -0.00 26 1 -0.01 -0.01 0.00 0.07 0.22 -0.47 -0.00 -0.01 0.01 27 1 -0.00 -0.02 0.04 -0.09 -0.28 0.62 0.00 0.01 -0.02 28 1 -0.09 -0.24 0.53 0.03 0.12 -0.23 0.00 -0.00 -0.00 29 1 0.04 0.18 -0.37 -0.03 -0.08 0.17 0.00 -0.00 0.00 30 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 8 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 988.2217 1009.4839 1024.6355 Red. masses -- 1.3353 2.7555 2.7258 Frc consts -- 0.7683 1.6545 1.6861 IR Inten -- 3.8623 0.2059 6.5240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.18 0.08 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.17 -0.09 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 8 6 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 0.00 9 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.08 -0.01 0.18 0.02 -0.00 0.00 0.00 11 6 0.01 -0.01 0.08 -0.04 -0.21 -0.02 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.01 0.01 -0.10 -0.02 0.21 0.03 0.00 0.00 0.00 14 6 0.01 -0.01 0.09 -0.03 -0.18 -0.02 -0.00 -0.00 -0.00 15 1 -0.03 0.05 -0.48 0.25 -0.36 -0.05 -0.00 -0.00 0.00 16 1 0.04 -0.07 0.56 0.28 0.37 0.01 0.01 0.01 -0.00 17 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 19 8 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 20 1 -0.04 0.06 -0.46 0.25 -0.41 -0.09 0.02 -0.01 -0.00 21 1 0.03 -0.06 0.44 0.27 0.33 0.04 0.00 0.01 -0.00 22 1 0.00 0.00 0.00 0.01 -0.02 0.04 0.01 -0.00 -0.00 23 1 -0.01 0.02 -0.05 -0.00 -0.03 0.10 -0.04 -0.00 0.01 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.18 0.08 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.17 -0.09 26 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.30 -0.40 -0.13 27 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.23 0.29 0.16 28 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.23 -0.34 -0.13 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.31 0.30 0.20 30 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.01 31 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 32 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 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 52 53 54 A A A Frequencies -- 1039.0731 1121.6269 1131.7016 Red. masses -- 6.7846 2.1152 1.3703 Frc consts -- 4.3158 1.5678 1.0340 IR Inten -- 171.9427 3959.9149 65.3825 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.36 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 8 -0.20 0.34 0.13 0.01 0.00 0.00 -0.00 0.00 0.00 3 6 -0.21 0.05 -0.01 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 4 6 0.01 0.05 0.02 -0.01 0.01 0.00 -0.04 0.02 0.00 5 6 0.06 0.03 0.03 0.02 0.01 0.01 0.04 0.03 0.02 6 6 0.02 0.02 0.00 -0.00 -0.02 0.00 -0.01 -0.04 -0.02 7 6 -0.03 0.02 0.01 -0.02 -0.01 -0.03 -0.00 0.00 0.01 8 6 -0.02 -0.03 -0.00 0.06 0.02 -0.01 -0.02 -0.01 -0.00 9 6 -0.01 -0.01 0.00 -0.06 -0.00 0.01 -0.02 -0.07 -0.01 10 6 -0.00 0.01 0.00 0.00 0.07 0.01 -0.04 0.03 0.01 11 6 0.01 0.00 -0.00 -0.02 0.03 0.01 0.05 0.03 0.00 12 6 -0.01 -0.00 0.00 0.25 -0.02 -0.02 -0.04 -0.04 -0.00 13 6 0.00 0.00 -0.00 -0.03 -0.03 -0.00 -0.03 0.03 0.01 14 6 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 0.04 0.05 0.00 15 1 -0.00 0.00 0.00 0.18 -0.18 -0.03 0.27 -0.09 -0.03 16 1 0.01 0.00 0.00 -0.50 -0.27 -0.00 -0.31 -0.11 0.01 17 7 0.01 -0.00 -0.00 -0.09 0.00 0.01 0.01 -0.01 -0.00 18 8 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 0.01 0.01 0.00 19 8 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.00 -0.00 -0.00 20 1 0.04 -0.02 -0.00 -0.45 0.32 0.08 0.46 -0.23 -0.06 21 1 0.00 0.01 -0.00 0.19 0.16 0.01 -0.30 -0.10 0.01 22 1 -0.00 -0.02 -0.02 0.15 0.04 0.06 0.15 0.05 -0.01 23 1 -0.07 0.04 -0.06 -0.00 -0.07 0.14 0.18 0.07 -0.01 24 6 0.13 -0.10 -0.02 -0.02 0.01 -0.01 -0.04 0.02 0.00 25 6 -0.02 -0.08 -0.04 0.03 0.00 0.01 0.04 0.02 0.02 26 1 0.20 -0.25 -0.07 0.20 -0.11 -0.02 0.33 -0.17 -0.03 27 1 0.33 -0.02 0.02 -0.14 -0.05 -0.02 -0.27 -0.07 -0.07 28 1 0.12 0.01 0.01 0.07 -0.02 0.01 0.22 -0.08 -0.01 29 1 0.21 0.13 0.10 -0.05 0.00 -0.01 -0.25 -0.06 -0.07 30 1 0.15 -0.20 -0.07 0.02 -0.04 -0.02 0.03 -0.07 -0.02 31 1 0.12 -0.22 -0.12 -0.01 -0.00 0.00 -0.04 0.01 0.01 32 1 0.12 -0.25 -0.06 -0.01 0.00 -0.01 -0.04 0.02 -0.01 33 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 34 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1134.6944 1168.7478 1182.8050 Red. masses -- 1.4350 1.2709 3.3686 Frc consts -- 1.0885 1.0228 2.7767 IR Inten -- 1.0849 2.2009 5231.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 -0.06 0.12 0.01 -0.02 -0.00 2 8 -0.01 0.01 0.00 0.01 0.03 -0.06 -0.03 0.01 0.00 3 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.07 -0.01 0.01 4 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 5 6 0.05 0.03 0.02 -0.00 0.00 0.00 0.03 -0.02 -0.01 6 6 -0.04 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 6 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.04 0.04 0.04 8 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.00 9 6 0.04 0.06 0.00 -0.00 -0.00 0.00 0.06 0.00 -0.00 10 6 0.04 -0.05 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.01 11 6 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.00 12 6 -0.04 0.03 0.01 -0.00 0.00 0.00 0.16 -0.00 -0.01 13 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.05 -0.00 -0.00 14 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.10 -0.04 0.00 15 1 -0.26 0.13 0.03 0.00 -0.00 -0.00 -0.44 0.17 0.04 16 1 0.38 0.17 -0.01 0.00 0.00 0.00 0.10 0.01 0.00 17 7 -0.00 0.01 0.00 -0.00 0.00 0.00 0.21 -0.01 -0.02 18 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.12 -0.13 -0.01 19 8 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.10 0.14 0.03 20 1 -0.28 0.11 0.03 0.00 -0.00 -0.00 0.03 0.02 -0.00 21 1 0.23 0.04 -0.01 0.00 -0.00 -0.00 -0.41 -0.11 0.01 22 1 0.00 0.02 0.01 0.00 0.00 -0.00 -0.17 -0.08 -0.05 23 1 -0.03 -0.04 0.01 0.00 -0.00 0.00 0.01 0.10 -0.11 24 6 -0.05 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 25 6 0.07 0.02 0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 26 1 0.45 -0.22 -0.03 0.01 -0.00 -0.01 -0.12 0.09 0.02 27 1 -0.32 -0.08 -0.08 -0.00 -0.00 -0.01 0.02 0.04 0.01 28 1 0.29 -0.12 -0.02 -0.00 0.00 0.00 0.29 -0.18 -0.05 29 1 -0.27 -0.07 -0.07 0.01 0.01 -0.01 -0.39 -0.13 -0.12 30 1 0.04 -0.07 -0.03 0.05 0.12 -0.26 -0.02 0.06 0.02 31 1 -0.04 0.01 0.01 -0.24 0.62 0.06 -0.01 0.02 -0.00 32 1 -0.04 0.02 -0.01 0.29 -0.47 -0.38 -0.01 -0.00 0.01 33 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 1191.9344 1200.4700 1216.1595 Red. masses -- 1.4762 1.4234 2.4434 Frc consts -- 1.2356 1.2086 2.1292 IR Inten -- 35.0433 6.4939 28.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 -0.11 -0.07 -0.05 -0.02 -0.00 -0.00 2 8 -0.04 0.03 0.01 0.02 0.05 0.03 0.02 0.00 0.00 3 6 0.07 -0.02 0.00 0.08 0.02 0.02 0.00 0.02 0.01 4 6 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.11 0.03 -0.01 5 6 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.08 -0.05 -0.01 6 6 -0.11 -0.02 -0.03 -0.01 0.01 0.00 0.21 0.04 0.05 7 6 0.02 -0.05 -0.02 0.01 -0.01 -0.00 -0.03 0.11 0.02 8 6 0.01 0.04 0.01 0.00 0.01 0.00 -0.01 -0.11 -0.02 9 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.14 -0.05 0.01 10 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 11 6 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 12 6 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 13 6 -0.02 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.01 14 6 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 15 1 0.15 -0.08 -0.02 0.03 -0.02 -0.00 0.03 0.01 0.00 16 1 -0.11 -0.04 0.00 -0.03 -0.01 0.00 0.11 0.01 -0.01 17 7 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 18 8 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 19 8 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 20 1 -0.08 0.04 0.01 0.01 -0.01 -0.00 -0.03 0.06 0.01 21 1 0.09 0.03 -0.00 -0.04 -0.02 0.00 0.45 0.23 -0.00 22 1 0.09 0.07 0.01 -0.04 -0.01 0.00 0.15 -0.06 -0.02 23 1 0.16 -0.03 0.04 -0.03 -0.02 0.00 -0.15 0.09 -0.02 24 6 0.02 0.06 0.03 -0.04 0.00 -0.01 0.01 -0.01 -0.00 25 6 0.00 0.04 0.02 0.04 -0.02 -0.00 -0.04 -0.04 -0.03 26 1 -0.28 0.23 0.06 0.17 -0.11 -0.02 -0.31 0.14 0.01 27 1 0.45 0.23 0.17 -0.22 -0.06 -0.06 -0.16 -0.09 -0.06 28 1 0.38 -0.26 -0.07 -0.16 0.07 0.01 0.26 -0.16 -0.03 29 1 -0.39 -0.17 -0.14 -0.05 -0.05 -0.03 -0.49 -0.11 -0.13 30 1 -0.04 0.12 0.05 -0.28 0.60 0.23 -0.04 0.10 0.04 31 1 0.03 0.00 -0.02 0.38 -0.10 -0.09 0.06 -0.01 -0.01 32 1 0.03 -0.02 0.01 0.36 -0.19 0.07 0.06 -0.03 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 0.01 -0.01 61 62 63 A A A Frequencies -- 1246.2260 1255.4738 1267.7260 Red. masses -- 1.8592 1.5336 3.3667 Frc consts -- 1.7013 1.4243 3.1879 IR Inten -- 4692.3486 266.1163 57.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.10 -0.05 -0.01 2 8 -0.03 0.01 -0.00 0.03 0.00 0.01 -0.20 0.04 -0.01 3 6 0.05 -0.03 -0.00 -0.03 -0.02 -0.01 0.29 -0.09 0.00 4 6 0.04 0.01 0.01 0.02 -0.00 0.00 0.09 0.05 0.04 5 6 -0.04 0.02 0.00 -0.03 0.04 0.01 -0.10 -0.03 -0.03 6 6 -0.03 -0.03 -0.02 -0.04 -0.06 -0.03 0.06 -0.04 -0.01 7 6 0.02 0.05 0.03 0.00 -0.02 -0.01 -0.02 0.01 -0.01 8 6 -0.05 -0.08 -0.01 0.01 -0.04 -0.01 0.02 0.01 0.00 9 6 0.02 -0.03 -0.01 -0.09 -0.09 -0.00 -0.04 -0.03 0.00 10 6 0.04 0.02 -0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 11 6 -0.02 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 12 6 -0.13 0.00 0.01 0.05 -0.02 -0.01 0.05 -0.01 -0.00 13 6 -0.02 -0.01 0.00 0.04 -0.02 -0.01 0.02 -0.00 -0.00 14 6 0.03 0.01 -0.00 -0.06 0.05 0.01 -0.02 0.01 0.00 15 1 0.29 -0.15 -0.04 -0.32 0.22 0.04 -0.16 0.10 0.03 16 1 -0.26 -0.13 0.01 0.32 0.12 -0.01 0.12 0.05 -0.00 17 7 0.15 -0.01 -0.01 -0.02 -0.00 0.00 -0.08 0.00 0.01 18 8 -0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.00 19 8 -0.03 0.03 0.01 -0.00 0.01 0.00 0.02 -0.02 -0.00 20 1 -0.31 0.20 0.05 0.12 -0.04 -0.01 0.11 -0.06 -0.02 21 1 0.50 0.24 -0.01 0.14 0.11 0.00 -0.04 -0.00 0.00 22 1 -0.01 -0.06 -0.04 0.54 0.15 -0.02 0.12 0.04 0.00 23 1 0.38 0.20 -0.04 0.46 0.11 0.06 -0.16 -0.05 0.01 24 6 -0.01 0.02 0.01 0.02 0.02 0.01 -0.02 0.07 0.03 25 6 0.00 0.01 0.01 -0.01 0.02 0.01 0.02 -0.01 -0.00 26 1 0.11 -0.06 -0.01 0.06 -0.02 0.00 -0.14 0.11 0.03 27 1 -0.09 -0.01 -0.02 0.18 0.09 0.07 -0.50 -0.11 -0.13 28 1 -0.18 0.10 0.03 -0.10 0.08 0.04 -0.37 0.13 0.01 29 1 0.12 0.03 0.03 0.10 0.03 0.03 -0.10 -0.02 -0.03 30 1 0.01 -0.02 -0.01 -0.04 0.07 0.03 0.09 -0.08 -0.02 31 1 -0.05 0.03 0.00 0.07 -0.03 -0.01 -0.29 0.12 0.02 32 1 -0.05 0.03 0.01 0.07 -0.04 0.01 -0.29 0.13 0.00 33 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 1310.8146 1315.0927 1333.1237 Red. masses -- 2.0196 4.1058 1.5750 Frc consts -- 2.0446 4.1837 1.6492 IR Inten -- 219.2613 249.9095 43.4339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.04 0.00 0.01 0.01 0.00 0.00 2 8 -0.02 -0.00 -0.00 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 0.07 0.12 0.07 0.01 0.06 0.03 4 6 0.01 -0.02 -0.01 -0.03 -0.10 -0.05 -0.00 -0.01 -0.01 5 6 -0.00 -0.01 -0.01 0.01 -0.07 -0.03 0.03 -0.02 -0.00 6 6 -0.07 0.03 0.01 -0.16 0.23 0.09 -0.01 -0.00 -0.00 7 6 0.07 0.13 0.03 0.16 -0.07 -0.02 0.01 0.02 0.01 8 6 0.02 -0.15 -0.03 0.10 0.04 0.00 -0.03 -0.01 -0.00 9 6 -0.05 0.08 0.02 -0.19 -0.01 0.01 0.03 -0.04 -0.01 10 6 -0.02 -0.01 -0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.00 11 6 0.05 -0.01 -0.00 0.02 0.05 0.00 -0.04 -0.02 0.00 12 6 0.06 -0.01 -0.01 -0.03 0.01 0.00 0.03 0.15 0.02 13 6 -0.01 -0.02 -0.00 0.04 -0.05 -0.01 0.03 -0.00 -0.00 14 6 -0.02 -0.01 0.00 -0.04 0.03 0.01 0.02 -0.04 -0.01 15 1 0.12 -0.09 -0.03 0.14 -0.08 -0.02 -0.42 0.24 0.06 16 1 0.24 0.10 -0.00 0.13 -0.01 -0.01 -0.41 -0.23 0.00 17 7 -0.10 0.00 0.01 0.08 -0.00 -0.01 -0.03 0.05 0.01 18 8 0.03 0.03 0.00 -0.03 -0.03 -0.00 -0.01 -0.02 -0.00 19 8 0.03 -0.03 -0.01 -0.02 0.02 0.00 0.03 -0.04 -0.01 20 1 -0.04 0.05 0.01 0.24 -0.08 -0.03 0.33 -0.26 -0.06 21 1 -0.19 -0.10 0.00 0.28 0.14 -0.00 0.35 0.15 -0.01 22 1 -0.50 -0.34 -0.03 0.32 0.11 0.00 -0.18 -0.06 -0.00 23 1 0.52 0.30 0.04 -0.26 -0.23 0.00 0.09 0.05 0.00 24 6 -0.04 -0.01 -0.01 -0.12 -0.07 -0.05 -0.03 -0.01 -0.01 25 6 0.01 0.00 0.00 0.12 -0.05 -0.00 0.00 -0.01 -0.00 26 1 0.13 -0.07 -0.01 0.10 -0.03 -0.00 0.13 -0.09 -0.02 27 1 0.06 0.03 0.03 -0.06 -0.05 -0.03 0.17 0.07 0.06 28 1 0.04 -0.04 -0.01 0.20 -0.21 -0.05 -0.15 0.09 0.02 29 1 0.00 -0.03 -0.01 0.35 0.03 0.08 -0.13 -0.06 -0.05 30 1 0.02 -0.02 -0.01 0.07 -0.12 -0.04 0.02 -0.02 -0.01 31 1 -0.03 0.01 0.01 -0.11 0.05 0.02 -0.03 0.01 0.01 32 1 -0.03 0.02 -0.00 -0.11 0.06 -0.00 -0.03 0.01 -0.01 33 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 34 1 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1335.9483 1354.5611 1380.3843 Red. masses -- 2.1379 2.3955 2.1057 Frc consts -- 2.2481 2.5897 2.3640 IR Inten -- 21.5232 13.3708 39.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 2 8 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.00 3 6 0.04 0.16 0.08 0.00 0.03 0.01 0.02 0.02 0.01 4 6 -0.03 -0.02 -0.02 0.05 0.02 0.02 -0.09 -0.02 -0.02 5 6 0.08 -0.06 -0.02 0.00 0.00 0.00 0.05 -0.02 -0.00 6 6 0.04 0.01 0.01 0.03 -0.11 -0.04 0.05 0.06 0.03 7 6 -0.04 -0.03 -0.01 -0.04 0.01 0.00 -0.10 -0.05 -0.02 8 6 -0.04 0.03 0.01 0.11 -0.02 -0.01 -0.08 -0.03 -0.00 9 6 0.06 -0.07 -0.01 -0.11 0.18 0.03 0.07 0.10 0.01 10 6 0.04 0.05 0.00 -0.06 -0.07 -0.01 -0.01 -0.01 -0.00 11 6 -0.01 0.01 0.00 0.06 -0.01 -0.01 0.03 -0.06 -0.01 12 6 -0.01 -0.12 -0.01 -0.02 0.10 0.01 0.01 0.08 0.01 13 6 -0.00 0.04 0.01 -0.04 -0.08 -0.01 -0.06 -0.03 0.00 14 6 -0.01 0.03 0.00 0.00 -0.03 -0.00 0.03 -0.04 -0.01 15 1 0.02 0.02 0.00 0.34 -0.25 -0.05 0.03 -0.04 -0.01 16 1 0.13 0.11 0.00 0.13 0.00 -0.01 -0.00 0.00 0.00 17 7 -0.01 -0.04 -0.00 0.07 0.05 0.00 -0.00 0.07 0.01 18 8 0.02 0.03 0.00 -0.04 -0.05 -0.00 -0.02 -0.03 -0.00 19 8 -0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 -0.04 -0.01 20 1 -0.24 0.16 0.04 0.13 -0.06 -0.02 -0.09 0.02 0.01 21 1 -0.16 -0.04 0.01 -0.06 -0.07 -0.00 -0.21 -0.11 0.00 22 1 0.06 0.07 0.00 0.31 0.06 -0.01 0.51 0.19 -0.01 23 1 0.06 0.00 0.01 -0.23 -0.06 -0.02 0.56 0.15 0.07 24 6 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.04 0.01 -0.00 25 6 0.02 -0.04 -0.02 -0.06 0.03 0.00 0.08 -0.06 -0.02 26 1 0.25 -0.19 -0.05 0.23 -0.17 -0.04 -0.26 0.17 0.03 27 1 0.38 0.15 0.13 0.31 0.12 0.10 -0.18 -0.04 -0.05 28 1 -0.45 0.27 0.06 -0.32 0.20 0.06 -0.02 0.02 0.01 29 1 -0.34 -0.14 -0.12 -0.34 -0.12 -0.11 0.21 0.10 0.08 30 1 0.05 -0.05 -0.02 0.00 0.02 0.01 0.01 -0.03 -0.01 31 1 -0.10 0.02 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.00 32 1 -0.09 0.04 -0.02 -0.02 0.00 -0.02 -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 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 70 71 72 A A A Frequencies -- 1424.9040 1449.8410 1473.8162 Red. masses -- 8.0297 2.8627 1.1918 Frc consts -- 9.6055 3.5454 1.5252 IR Inten -- 451.9275 57.5126 36.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.04 -0.08 -0.03 2 8 0.00 -0.01 -0.00 -0.01 0.04 0.02 0.03 -0.02 -0.00 3 6 -0.00 0.01 0.00 -0.00 -0.10 -0.05 -0.01 -0.01 -0.01 4 6 0.04 -0.00 0.01 -0.15 0.04 -0.01 -0.04 -0.01 -0.01 5 6 -0.04 0.00 -0.00 0.16 -0.00 0.02 0.02 0.02 0.01 6 6 -0.01 0.01 0.00 -0.02 -0.13 -0.06 0.01 -0.01 -0.00 7 6 0.05 0.01 0.00 -0.02 0.03 0.01 0.00 0.01 0.00 8 6 -0.01 0.02 0.00 0.10 0.02 -0.00 -0.01 -0.00 0.00 9 6 -0.01 -0.17 -0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 10 6 0.16 0.11 0.00 0.03 -0.02 -0.00 -0.01 0.00 0.00 11 6 -0.05 -0.02 0.00 -0.06 0.04 0.01 0.02 -0.01 -0.00 12 6 -0.01 -0.10 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 13 6 0.06 -0.01 -0.01 0.04 -0.01 -0.00 -0.01 0.00 0.00 14 6 -0.13 0.12 0.02 -0.05 0.03 0.01 0.01 -0.00 -0.00 15 1 0.30 -0.16 -0.04 0.11 -0.08 -0.02 -0.02 0.02 0.00 16 1 0.13 0.04 -0.01 0.04 -0.01 -0.01 0.00 0.01 0.00 17 7 0.03 0.54 0.07 0.02 0.01 -0.00 -0.00 0.00 0.00 18 8 -0.11 -0.20 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 19 8 0.09 -0.22 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.21 0.09 0.03 0.14 -0.09 -0.02 -0.03 0.02 0.01 21 1 -0.36 -0.14 0.01 0.08 0.00 -0.01 -0.00 0.01 0.00 22 1 -0.21 -0.06 0.00 -0.33 -0.14 0.01 0.00 0.00 0.00 23 1 -0.18 -0.06 -0.02 -0.13 0.00 -0.00 -0.06 -0.01 -0.01 24 6 0.03 -0.02 -0.00 -0.14 0.06 0.00 -0.01 -0.01 -0.01 25 6 -0.04 0.02 0.00 0.18 -0.02 0.02 -0.02 0.02 0.01 26 1 0.10 -0.08 -0.02 -0.30 0.31 0.10 0.06 -0.03 -0.00 27 1 0.01 -0.03 -0.01 0.18 0.20 0.12 0.09 0.03 0.03 28 1 0.07 -0.07 -0.02 -0.29 0.30 0.10 0.06 -0.00 0.01 29 1 -0.07 -0.05 -0.03 0.25 0.20 0.14 0.15 0.06 0.06 30 1 -0.00 0.01 0.01 0.01 -0.10 -0.05 -0.11 0.46 0.22 31 1 -0.01 -0.01 0.00 0.13 0.03 -0.02 -0.28 0.50 -0.05 32 1 -0.01 -0.00 -0.01 0.11 -0.01 0.07 -0.34 0.31 0.34 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 73 74 75 A A A Frequencies -- 1479.7824 1485.7660 1495.9806 Red. masses -- 3.6061 1.0449 1.0715 Frc consts -- 4.6525 1.3591 1.4128 IR Inten -- 99.7876 12.9791 86.3451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.03 -0.05 -0.05 -0.02 -0.02 2 8 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 3 6 0.02 -0.04 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.01 4 6 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 0.03 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 6 6 -0.03 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 7 6 0.09 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.04 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 9 6 -0.02 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 10 6 -0.19 0.04 0.02 -0.00 0.00 0.00 0.02 0.00 -0.00 11 6 0.25 -0.06 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.00 12 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 13 6 -0.20 0.00 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.00 14 6 0.22 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 15 1 -0.26 0.30 0.06 -0.00 0.00 0.00 0.01 -0.02 -0.00 16 1 0.15 0.20 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.00 17 7 -0.01 0.07 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 18 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 8 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.32 0.33 0.07 -0.00 0.00 0.00 -0.00 -0.01 -0.00 21 1 0.12 0.22 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.00 22 1 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.00 23 1 -0.34 -0.09 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.05 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 25 6 0.03 0.02 0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 26 1 0.00 0.04 0.02 -0.00 0.00 -0.00 0.04 -0.03 -0.01 27 1 0.12 0.07 0.05 -0.00 0.00 -0.00 0.01 -0.01 -0.00 28 1 -0.06 0.07 0.02 -0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 0.06 0.05 0.03 0.00 0.01 -0.02 -0.04 -0.02 -0.02 30 1 0.04 -0.19 -0.10 -0.11 -0.30 0.64 0.07 -0.41 -0.17 31 1 0.17 -0.03 -0.01 -0.49 0.03 0.02 0.38 0.48 -0.10 32 1 0.15 -0.04 0.02 0.47 -0.11 0.09 0.30 0.17 0.53 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 76 77 78 A A A Frequencies -- 1513.3470 1540.4805 1563.3042 Red. masses -- 2.2584 2.4120 4.0510 Frc consts -- 3.0474 3.3724 5.8330 IR Inten -- 66.3960 608.3588 436.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 2 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 0.00 3 6 0.03 -0.03 -0.01 0.15 -0.06 -0.00 -0.07 -0.03 -0.03 4 6 -0.03 -0.00 -0.01 -0.10 -0.05 -0.04 0.04 0.05 0.03 5 6 0.00 0.02 0.01 -0.04 0.07 0.03 0.06 -0.05 -0.01 6 6 0.01 -0.02 -0.01 0.13 -0.02 0.01 -0.10 0.01 -0.02 7 6 0.06 0.04 0.01 0.01 0.03 0.01 0.16 0.05 0.02 8 6 -0.01 -0.05 -0.01 -0.09 -0.03 0.00 -0.16 -0.04 0.01 9 6 -0.13 0.04 0.01 0.09 0.00 -0.01 0.10 -0.12 -0.02 10 6 0.11 0.07 0.00 -0.01 -0.02 -0.00 0.04 0.08 0.01 11 6 0.06 -0.10 -0.02 -0.04 0.02 0.01 0.03 -0.13 -0.02 12 6 -0.12 0.05 0.01 0.05 0.02 -0.00 0.06 0.25 0.03 13 6 0.15 0.07 -0.00 -0.02 -0.03 -0.00 -0.02 -0.15 -0.02 14 6 -0.00 -0.07 -0.01 -0.05 0.03 0.01 -0.14 0.13 0.03 15 1 -0.31 0.10 0.03 0.20 -0.12 -0.02 0.45 -0.24 -0.05 16 1 -0.41 -0.21 0.01 0.11 0.03 -0.01 0.20 -0.06 -0.02 17 7 -0.01 -0.03 -0.00 -0.02 -0.01 0.00 -0.06 -0.09 -0.01 18 8 0.02 0.02 0.00 0.00 0.01 0.00 0.02 0.04 0.00 19 8 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 20 1 -0.34 0.14 0.04 0.10 -0.07 -0.02 -0.13 -0.04 0.00 21 1 -0.48 -0.21 0.01 0.10 0.03 -0.00 -0.14 -0.01 0.01 22 1 0.22 0.03 -0.01 0.13 0.06 -0.00 0.25 0.11 -0.02 23 1 -0.16 -0.03 -0.02 -0.17 -0.02 -0.03 -0.39 -0.10 -0.08 24 6 -0.05 -0.01 -0.01 -0.09 -0.07 -0.05 0.01 0.02 0.01 25 6 0.00 0.03 0.01 -0.08 0.11 0.04 0.04 -0.01 -0.00 26 1 0.08 -0.01 0.01 0.35 -0.16 -0.02 -0.10 0.08 0.02 27 1 0.15 0.06 0.05 0.41 0.11 0.12 -0.09 -0.02 -0.03 28 1 0.03 0.00 0.01 0.31 -0.14 -0.02 -0.24 0.14 0.03 29 1 0.11 0.05 0.04 0.40 0.13 0.13 -0.16 -0.02 -0.04 30 1 -0.00 -0.00 -0.00 0.01 -0.10 -0.04 -0.01 0.05 0.02 31 1 -0.01 -0.11 0.02 0.06 -0.18 0.02 -0.03 0.02 -0.00 32 1 0.01 -0.06 -0.09 0.08 -0.10 -0.13 -0.03 0.01 0.01 33 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 34 1 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 1576.6212 1604.4144 1633.2277 Red. masses -- 3.9979 5.7759 5.4402 Frc consts -- 5.8551 8.7600 8.5498 IR Inten -- 961.1068 275.9461 228.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 2 8 -0.02 -0.00 -0.00 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 3 6 0.05 0.05 0.03 0.06 0.30 0.15 -0.03 0.05 0.02 4 6 -0.02 -0.05 -0.03 -0.15 -0.18 -0.11 0.02 -0.02 -0.01 5 6 -0.06 0.05 0.01 -0.04 0.17 0.07 -0.04 0.04 0.01 6 6 0.09 -0.01 0.01 -0.05 -0.27 -0.13 -0.03 -0.07 -0.04 7 6 -0.16 -0.06 -0.03 0.04 0.05 0.02 0.15 0.09 0.02 8 6 0.19 0.11 0.00 -0.01 -0.01 0.00 -0.13 -0.10 -0.01 9 6 -0.11 -0.17 -0.01 0.04 0.00 -0.00 -0.10 0.05 0.02 10 6 0.12 0.10 0.00 -0.07 -0.01 0.00 0.28 0.02 -0.02 11 6 0.00 -0.11 -0.01 0.06 -0.01 -0.01 -0.27 0.08 0.03 12 6 -0.01 0.21 0.03 -0.01 0.00 0.00 0.10 -0.02 -0.01 13 6 -0.12 -0.12 -0.00 0.07 0.01 -0.00 -0.25 -0.03 0.01 14 6 0.06 0.08 0.01 -0.07 0.01 0.01 0.25 -0.07 -0.03 15 1 0.02 0.12 0.01 0.09 -0.09 -0.01 -0.18 0.21 0.04 16 1 0.20 0.04 -0.01 -0.06 -0.06 -0.00 0.20 0.21 0.01 17 7 0.06 -0.07 -0.01 -0.03 0.00 0.00 0.06 -0.00 -0.00 18 8 -0.02 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.00 19 8 -0.02 0.04 0.01 0.01 -0.01 -0.00 -0.02 0.02 0.00 20 1 -0.14 -0.03 0.01 -0.05 0.06 0.01 0.22 -0.25 -0.05 21 1 -0.28 -0.09 0.01 0.07 0.06 0.00 -0.23 -0.25 -0.01 22 1 -0.56 -0.17 0.03 0.01 -0.01 -0.00 0.28 0.05 -0.01 23 1 0.33 0.07 0.07 -0.30 -0.05 -0.05 -0.32 -0.04 -0.03 24 6 -0.00 -0.00 -0.00 0.17 0.16 0.10 -0.02 0.03 0.01 25 6 -0.02 -0.00 -0.01 -0.01 -0.16 -0.08 0.06 -0.05 -0.01 26 1 0.05 -0.05 -0.02 -0.19 -0.06 -0.06 -0.09 0.05 0.01 27 1 0.04 0.01 0.01 -0.36 -0.04 -0.08 -0.02 0.04 0.02 28 1 0.24 -0.13 -0.04 0.28 -0.02 0.03 0.04 -0.01 0.01 29 1 0.12 0.00 0.02 0.39 0.00 0.07 0.01 -0.03 -0.01 30 1 0.01 -0.04 -0.02 0.04 -0.08 -0.03 0.00 0.00 0.00 31 1 0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.00 32 1 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 33 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 82 83 84 A A A Frequencies -- 1638.3796 3019.5275 3082.1902 Red. masses -- 5.5385 1.0329 1.1071 Frc consts -- 8.7593 5.5487 6.1965 IR Inten -- 97.1908 94.4338 45.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.04 -0.02 0.01 0.04 -0.08 2 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.16 0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.24 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.28 0.13 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.19 -0.08 -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 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.05 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.06 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.03 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.06 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.07 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.28 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.28 -0.12 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 1 -0.24 0.24 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.27 0.21 0.14 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.35 -0.26 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.20 -0.18 -0.12 0.01 -0.02 -0.01 -0.00 -0.00 0.00 30 1 0.00 0.05 0.02 -0.32 -0.05 -0.08 0.01 0.01 -0.02 31 1 -0.04 0.09 -0.02 0.06 0.06 0.66 0.08 0.08 0.69 32 1 -0.06 0.05 0.07 0.22 0.53 -0.32 -0.25 -0.57 0.33 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3139.4660 3151.9407 3163.2183 Red. masses -- 1.1013 1.0872 1.0882 Frc consts -- 6.3952 6.3635 6.4152 IR Inten -- 28.5074 26.0188 13.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 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 0.01 0.01 0.01 -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 0.01 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.03 -0.08 -0.02 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -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 0.02 0.03 0.00 0.00 0.01 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.05 -0.10 -0.02 -0.01 0.01 0.00 22 1 0.00 -0.00 -0.00 -0.33 0.89 0.19 0.01 -0.01 -0.00 23 1 -0.00 0.00 0.00 0.03 -0.09 -0.04 0.01 -0.04 -0.02 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.07 -0.03 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 -0.28 -0.16 27 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.40 0.77 0.29 28 1 0.00 0.01 0.00 -0.09 -0.13 -0.08 -0.01 -0.01 -0.01 29 1 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 30 1 0.91 0.15 0.22 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 0.22 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.07 0.18 -0.12 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 88 89 90 A A A Frequencies -- 3168.1925 3179.3806 3184.0119 Red. masses -- 1.0894 1.0882 1.0934 Frc consts -- 6.4427 6.4813 6.5309 IR Inten -- 17.9873 16.7028 18.3989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 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 -0.01 0.02 0.01 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.04 -0.06 -0.04 0.01 0.01 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 -0.00 0.00 0.00 8 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.04 -0.08 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.01 0.01 0.00 0.01 0.02 0.00 0.02 0.03 0.00 16 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 17 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.08 -0.12 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.42 0.87 0.14 -0.01 0.03 0.00 0.00 -0.01 -0.00 22 1 -0.04 0.10 0.02 -0.06 0.16 0.03 0.01 -0.03 -0.01 23 1 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.01 24 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.03 26 1 0.00 0.00 0.00 0.09 0.11 0.07 0.50 0.65 0.39 27 1 0.01 -0.01 -0.00 -0.04 0.07 0.03 -0.16 0.31 0.12 28 1 -0.03 -0.04 -0.02 0.49 0.68 0.41 -0.09 -0.12 -0.07 29 1 -0.00 0.01 0.00 0.10 -0.21 -0.08 -0.02 0.04 0.02 30 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 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 91 92 93 A A A Frequencies -- 3188.0044 3204.4916 3207.7671 Red. masses -- 1.0886 1.0876 1.0917 Frc consts -- 6.5186 6.5800 6.6184 IR Inten -- 0.7107 22.1831 17.3102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 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 0.04 -0.07 -0.03 5 6 0.00 0.00 0.00 -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 -0.01 0.02 0.01 0.02 -0.07 -0.03 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 14 6 -0.04 -0.07 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 15 1 0.49 0.77 0.05 0.14 0.22 0.01 -0.00 -0.01 -0.00 16 1 0.11 -0.21 -0.03 0.08 -0.16 -0.02 -0.00 0.01 0.00 17 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.01 0.02 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 22 1 0.02 -0.06 -0.01 -0.03 0.09 0.02 -0.01 0.02 0.00 23 1 0.09 -0.26 -0.10 -0.30 0.83 0.32 0.01 -0.03 -0.01 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 27 1 0.02 -0.03 -0.01 -0.02 0.04 0.02 0.01 -0.02 -0.01 28 1 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.13 0.18 0.11 29 1 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.41 0.81 0.32 30 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.01 31 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -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 94 95 96 A A A Frequencies -- 3214.4879 3215.8097 3804.7209 Red. masses -- 1.0921 1.0929 1.0673 Frc consts -- 6.6487 6.6589 9.1027 IR Inten -- 2.5250 2.2153 20.6879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 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 -0.01 -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 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.05 -0.07 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.01 -0.02 -0.00 0.04 -0.07 -0.01 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 15 1 0.02 0.03 0.00 0.15 0.23 0.01 -0.00 -0.00 0.00 16 1 -0.10 0.19 0.03 -0.41 0.82 0.13 -0.00 0.00 0.00 17 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.53 0.80 0.06 -0.12 -0.18 -0.01 -0.00 -0.00 0.00 21 1 -0.06 0.12 0.02 0.02 -0.04 -0.01 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 0.01 0.00 -0.03 0.09 0.03 -0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 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 -0.00 0.00 0.00 -0.06 -0.01 -0.02 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.95 0.16 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 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 Molecular mass: 272.09228 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1387.171416 18263.924434 18928.885067 X 0.999987 -0.005153 0.000421 Y 0.005135 0.999340 0.035962 Z -0.000606 -0.035959 0.999353 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06244 0.00474 0.00458 Rotational constants (GHZ): 1.30102 0.09881 0.09534 1 imaginary frequencies ignored. Zero-point vibrational energy 678932.6 (Joules/Mol) 162.26878 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.31 47.92 66.42 88.32 112.51 (Kelvin) 127.21 153.08 161.80 195.86 210.32 245.30 300.36 325.94 354.36 383.77 443.40 475.09 572.71 593.15 613.32 627.29 669.45 698.83 721.53 774.86 782.67 793.63 835.65 923.14 939.77 970.55 1016.30 1062.94 1102.15 1118.38 1157.39 1174.97 1182.74 1195.07 1221.25 1228.17 1247.07 1274.39 1374.07 1385.30 1400.11 1420.65 1421.83 1452.42 1474.22 1494.99 1613.77 1628.27 1632.57 1681.57 1701.79 1714.93 1727.21 1749.78 1793.04 1806.35 1823.97 1885.97 1892.13 1918.07 1922.13 1948.91 1986.07 2050.12 2086.00 2120.49 2129.08 2137.69 2152.38 2177.37 2216.41 2249.25 2268.41 2308.39 2349.85 2357.26 4344.43 4434.58 4516.99 4534.94 4551.17 4558.32 4574.42 4581.08 4586.83 4610.55 4615.26 4624.93 4626.83 5474.14 Zero-point correction= 0.258592 (Hartree/Particle) Thermal correction to Energy= 0.277107 Thermal correction to Enthalpy= 0.278051 Thermal correction to Gibbs Free Energy= 0.209900 Sum of electronic and zero-point Energies= -935.693993 Sum of electronic and thermal Energies= -935.675478 Sum of electronic and thermal Enthalpies= -935.674534 Sum of electronic and thermal Free Energies= -935.742685 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.887 69.415 143.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.702 Rotational 0.889 2.981 34.527 Vibrational 172.110 63.454 66.208 Vibration 1 0.593 1.985 6.118 Vibration 2 0.594 1.983 5.622 Vibration 3 0.595 1.979 4.975 Vibration 4 0.597 1.973 4.412 Vibration 5 0.599 1.964 3.936 Vibration 6 0.601 1.957 3.695 Vibration 7 0.605 1.944 3.334 Vibration 8 0.607 1.939 3.226 Vibration 9 0.614 1.917 2.858 Vibration 10 0.617 1.907 2.721 Vibration 11 0.626 1.879 2.430 Vibration 12 0.642 1.827 2.054 Vibration 13 0.650 1.801 1.906 Vibration 14 0.661 1.769 1.757 Vibration 15 0.672 1.734 1.617 Vibration 16 0.698 1.658 1.372 Vibration 17 0.713 1.615 1.259 Vibration 18 0.764 1.474 0.970 Vibration 19 0.776 1.444 0.919 Vibration 20 0.788 1.413 0.871 Vibration 21 0.796 1.392 0.839 Vibration 22 0.823 1.327 0.751 Vibration 23 0.842 1.282 0.695 Vibration 24 0.857 1.247 0.654 Vibration 25 0.894 1.165 0.568 Vibration 26 0.899 1.153 0.557 Vibration 27 0.907 1.136 0.541 Vibration 28 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.283757D-96 -96.547053 -222.307805 Total V=0 0.249341D+23 22.396794 51.570523 Vib (Bot) 0.205186-111 -111.687852 -257.170782 Vib (Bot) 1 0.798525D+01 0.902289 2.077596 Vib (Bot) 2 0.621548D+01 0.793475 1.827043 Vib (Bot) 3 0.447947D+01 0.651227 1.499504 Vib (Bot) 4 0.336338D+01 0.526777 1.212948 Vib (Bot) 5 0.263422D+01 0.420652 0.968586 Vib (Bot) 6 0.232615D+01 0.366637 0.844213 Vib (Bot) 7 0.192643D+01 0.284753 0.655667 Vib (Bot) 8 0.182034D+01 0.260153 0.599025 Vib (Bot) 9 0.149519D+01 0.174697 0.402256 Vib (Bot) 10 0.138865D+01 0.142591 0.328329 Vib (Bot) 11 0.118185D+01 0.072561 0.167077 Vib (Bot) 12 0.951868D+00 -0.021423 -0.049329 Vib (Bot) 13 0.870718D+00 -0.060123 -0.138438 Vib (Bot) 14 0.793824D+00 -0.100276 -0.230894 Vib (Bot) 15 0.725738D+00 -0.139220 -0.320566 Vib (Bot) 16 0.614235D+00 -0.211666 -0.487378 Vib (Bot) 17 0.565779D+00 -0.247353 -0.569551 Vib (Bot) 18 0.448407D+00 -0.348328 -0.802054 Vib (Bot) 19 0.428428D+00 -0.368122 -0.847633 Vib (Bot) 20 0.409924D+00 -0.387297 -0.891785 Vib (Bot) 21 0.397766D+00 -0.400372 -0.921891 Vib (Bot) 22 0.363944D+00 -0.438966 -1.010756 Vib (Bot) 23 0.342644D+00 -0.465157 -1.071063 Vib (Bot) 24 0.327297D+00 -0.485058 -1.116887 Vib (Bot) 25 0.294587D+00 -0.530787 -1.222181 Vib (Bot) 26 0.290149D+00 -0.537379 -1.237361 Vib (Bot) 27 0.284065D+00 -0.546582 -1.258552 Vib (Bot) 28 0.262150D+00 -0.581450 -1.338837 Vib (V=0) 0.180300D+08 7.255995 16.707546 Vib (V=0) 1 0.850089D+01 0.929464 2.140171 Vib (V=0) 2 0.673556D+01 0.828374 1.907401 Vib (V=0) 3 0.500729D+01 0.699603 1.610894 Vib (V=0) 4 0.390035D+01 0.591103 1.361065 Vib (V=0) 5 0.318125D+01 0.502598 1.157274 Vib (V=0) 6 0.287928D+01 0.459284 1.057539 Vib (V=0) 7 0.249026D+01 0.396244 0.912386 Vib (V=0) 8 0.238776D+01 0.377991 0.870357 Vib (V=0) 9 0.207658D+01 0.317349 0.730722 Vib (V=0) 10 0.197592D+01 0.295769 0.681033 Vib (V=0) 11 0.178326D+01 0.251215 0.578444 Vib (V=0) 12 0.157520D+01 0.197335 0.454382 Vib (V=0) 13 0.150407D+01 0.177267 0.408172 Vib (V=0) 14 0.143817D+01 0.157809 0.363369 Vib (V=0) 15 0.138130D+01 0.140289 0.323028 Vib (V=0) 16 0.129201D+01 0.111267 0.256201 Vib (V=0) 17 0.125505D+01 0.098662 0.227179 Vib (V=0) 18 0.117162D+01 0.068785 0.158384 Vib (V=0) 19 0.115845D+01 0.063876 0.147079 Vib (V=0) 20 0.114656D+01 0.059396 0.136764 Vib (V=0) 21 0.113892D+01 0.056493 0.130080 Vib (V=0) 22 0.111843D+01 0.048609 0.111926 Vib (V=0) 23 0.110614D+01 0.043810 0.100876 Vib (V=0) 24 0.109760D+01 0.040443 0.093124 Vib (V=0) 25 0.108033D+01 0.033556 0.077265 Vib (V=0) 26 0.107809D+01 0.032654 0.075190 Vib (V=0) 27 0.107506D+01 0.031432 0.072376 Vib (V=0) 28 0.106456D+01 0.027168 0.062557 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176412D+09 8.246528 18.988333 Rotational 0.783917D+07 6.894270 15.874644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001014 -0.000002187 0.000001507 2 8 -0.000001414 0.000004709 -0.000000359 3 6 0.000001870 0.000001807 0.000001488 4 6 -0.000001140 -0.000001354 0.000000018 5 6 -0.000000075 -0.000005283 0.000000370 6 6 -0.000000791 0.000008179 -0.000002936 7 6 0.000009419 -0.000001477 0.000002857 8 6 -0.000006577 0.000001626 -0.000004508 9 6 0.000004698 -0.000005642 0.000005472 10 6 -0.000006109 -0.000003844 0.000000849 11 6 0.000000798 -0.000005975 0.000005783 12 6 -0.000012317 0.000001993 -0.000006376 13 6 0.000005116 0.000000403 0.000001921 14 6 -0.000001275 0.000003624 -0.000004234 15 1 0.000002635 0.000006191 -0.000001321 16 1 0.000001514 0.000006113 -0.000000836 17 7 0.000011977 -0.000007588 0.000011180 18 8 -0.000008604 -0.000001330 0.000004989 19 8 -0.000001057 0.000001643 -0.000005929 20 1 -0.000004038 -0.000008511 0.000002914 21 1 -0.000002936 -0.000008254 0.000002336 22 1 -0.000001480 -0.000006069 0.000001005 23 1 0.000001750 0.000005981 -0.000001102 24 6 0.000002970 0.000004842 -0.000000317 25 6 0.000000456 0.000006298 -0.000000973 26 1 0.000001624 0.000010043 0.000000619 27 1 0.000001929 0.000009896 -0.000000315 28 1 -0.000000397 -0.000005440 -0.000000726 29 1 -0.000000939 -0.000005685 0.000000042 30 1 -0.000000936 -0.000000297 0.000001133 31 1 0.000000514 -0.000003472 -0.000002042 32 1 -0.000002829 -0.000003100 0.000003305 33 8 0.000000892 0.000004428 -0.000006868 34 1 0.000005768 -0.000002270 -0.000008948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012317 RMS 0.000004610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008956 RMS 0.000001537 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 --- -0.01419 0.00070 0.00326 0.00402 0.00602 Eigenvalues --- 0.00913 0.01151 0.01257 0.01285 0.01461 Eigenvalues --- 0.01508 0.01627 0.01727 0.01765 0.01818 Eigenvalues --- 0.01953 0.02002 0.02095 0.02116 0.02152 Eigenvalues --- 0.02402 0.02639 0.02689 0.02701 0.02784 Eigenvalues --- 0.02813 0.03008 0.03104 0.03747 0.03826 Eigenvalues --- 0.07903 0.08514 0.08558 0.09324 0.10869 Eigenvalues --- 0.10926 0.11169 0.11346 0.11391 0.11835 Eigenvalues --- 0.11871 0.12555 0.12613 0.12749 0.13031 Eigenvalues --- 0.14546 0.16818 0.17445 0.17765 0.18283 Eigenvalues --- 0.18678 0.18738 0.19320 0.19695 0.20016 Eigenvalues --- 0.21255 0.21926 0.22356 0.23508 0.24762 Eigenvalues --- 0.27308 0.30170 0.31029 0.32029 0.32404 Eigenvalues --- 0.32880 0.33132 0.34082 0.34201 0.35257 Eigenvalues --- 0.35378 0.35538 0.35562 0.35894 0.36023 Eigenvalues --- 0.36184 0.36367 0.36555 0.36654 0.37242 Eigenvalues --- 0.38685 0.39574 0.40759 0.41117 0.43694 Eigenvalues --- 0.44107 0.44324 0.45338 0.46076 0.48168 Eigenvalues --- 0.48487 0.48747 0.51945 0.52004 0.52125 Eigenvalues --- 0.64533 Eigenvectors required to have negative eigenvalues: R16 A25 D26 D23 D35 1 0.88474 -0.17450 -0.14826 -0.13993 0.13173 D32 D34 D33 D22 D25 1 -0.12940 0.12701 -0.12468 0.10930 0.10098 Angle between quadratic step and forces= 79.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017274 RMS(Int)= 0.00000006 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 2.69917 -0.00000 0.00000 -0.00000 -0.00000 2.69916 R2 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R3 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R4 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R5 2.57563 0.00000 0.00000 0.00001 0.00001 2.57564 R6 2.64031 -0.00000 0.00000 -0.00000 -0.00000 2.64031 R7 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64274 R8 2.62769 0.00000 0.00000 0.00000 0.00000 2.62769 R9 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R10 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R11 2.04632 0.00000 0.00000 0.00000 0.00000 2.04632 R12 2.76972 0.00000 0.00000 0.00002 0.00002 2.76974 R13 2.65376 -0.00000 0.00000 -0.00000 -0.00000 2.65376 R14 2.61322 -0.00000 0.00000 -0.00000 -0.00000 2.61322 R15 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R16 4.13890 -0.00000 0.00000 -0.00011 -0.00011 4.13879 R17 2.68416 0.00001 0.00000 0.00002 0.00002 2.68418 R18 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R19 2.69387 -0.00000 0.00000 -0.00001 -0.00001 2.69386 R20 2.69480 -0.00000 0.00000 -0.00001 -0.00001 2.69479 R21 2.59214 0.00000 0.00000 0.00001 0.00001 2.59215 R22 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R23 2.65680 -0.00000 0.00000 -0.00001 -0.00001 2.65679 R24 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R25 2.65728 -0.00000 0.00000 -0.00001 -0.00001 2.65727 R26 2.67621 0.00001 0.00000 0.00004 0.00004 2.67625 R27 2.59274 0.00000 0.00000 0.00001 0.00001 2.59275 R28 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R29 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R30 2.35920 -0.00001 0.00000 -0.00002 -0.00002 2.35918 R31 2.35931 -0.00001 0.00000 -0.00002 -0.00002 2.35930 R32 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R33 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R34 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R35 1.82450 -0.00000 0.00000 -0.00000 -0.00000 1.82450 A1 1.84655 0.00000 0.00000 0.00000 0.00000 1.84655 A2 1.93968 0.00000 0.00000 0.00000 0.00000 1.93968 A3 1.94000 0.00000 0.00000 0.00000 0.00000 1.94001 A4 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91114 A5 1.91109 -0.00000 0.00000 -0.00000 -0.00000 1.91109 A6 1.91411 -0.00000 0.00000 -0.00000 -0.00000 1.91411 A7 2.06691 0.00000 0.00000 -0.00000 -0.00000 2.06690 A8 2.17369 0.00000 0.00000 0.00000 0.00000 2.17369 A9 2.02653 -0.00000 0.00000 0.00000 0.00000 2.02653 A10 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A11 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A12 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A13 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A14 2.12653 0.00000 0.00000 0.00000 0.00000 2.12653 A15 2.06109 0.00000 0.00000 -0.00000 -0.00000 2.06109 A16 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A17 2.15555 -0.00000 0.00000 0.00000 0.00000 2.15556 A18 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 A19 2.08103 0.00000 0.00000 -0.00000 -0.00000 2.08103 A20 2.15681 -0.00000 0.00000 -0.00001 -0.00001 2.15679 A21 1.98807 0.00000 0.00000 -0.00000 -0.00000 1.98807 A22 1.66927 -0.00000 0.00000 -0.00003 -0.00003 1.66923 A23 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A24 1.91302 0.00001 0.00000 0.00007 0.00007 1.91309 A25 1.45843 -0.00000 0.00000 -0.00001 -0.00001 1.45843 A26 2.19090 -0.00000 0.00000 -0.00000 -0.00000 2.19090 A27 2.07275 0.00000 0.00000 0.00001 0.00001 2.07276 A28 2.01913 -0.00000 0.00000 -0.00000 -0.00000 2.01913 A29 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A30 2.16352 -0.00000 0.00000 -0.00000 -0.00000 2.16352 A31 2.03240 0.00000 0.00000 0.00000 0.00000 2.03240 A32 2.13279 -0.00000 0.00000 -0.00000 -0.00000 2.13279 A33 2.06959 0.00000 0.00000 0.00000 0.00000 2.06960 A34 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A35 2.08888 -0.00000 0.00000 -0.00001 -0.00001 2.08888 A36 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10934 A37 2.08496 0.00000 0.00000 0.00001 0.00001 2.08497 A38 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 A39 2.09621 -0.00000 0.00000 -0.00001 -0.00001 2.09621 A40 2.09577 -0.00000 0.00000 -0.00001 -0.00001 2.09576 A41 2.09659 -0.00000 0.00000 -0.00001 -0.00001 2.09658 A42 2.08144 0.00000 0.00000 0.00001 0.00001 2.08145 A43 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A44 2.12447 -0.00000 0.00000 -0.00000 -0.00000 2.12447 A45 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A46 2.06883 -0.00000 0.00000 0.00000 0.00000 2.06883 A47 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07981 A48 2.08107 -0.00000 0.00000 -0.00001 -0.00001 2.08106 A49 2.12230 0.00000 0.00000 0.00001 0.00001 2.12231 A50 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A51 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A52 2.07913 -0.00000 0.00000 -0.00000 -0.00000 2.07913 A53 2.09542 0.00000 0.00000 0.00000 0.00000 2.09542 A54 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A55 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11104 A56 1.68302 -0.00001 0.00000 -0.00017 -0.00017 1.68285 D1 -3.14030 -0.00000 0.00000 -0.00011 -0.00011 -3.14040 D2 -1.06733 -0.00000 0.00000 -0.00011 -0.00011 -1.06743 D3 1.06982 -0.00000 0.00000 -0.00011 -0.00011 1.06971 D4 -0.00509 0.00000 0.00000 0.00010 0.00010 -0.00499 D5 3.13431 0.00000 0.00000 0.00009 0.00009 3.13440 D6 -3.13919 -0.00000 0.00000 -0.00002 -0.00002 -3.13921 D7 0.00489 -0.00000 0.00000 -0.00003 -0.00003 0.00487 D8 0.00467 -0.00000 0.00000 -0.00002 -0.00002 0.00465 D9 -3.13444 -0.00000 0.00000 -0.00002 -0.00002 -3.13446 D10 -3.13854 0.00000 0.00000 0.00002 0.00002 -3.13852 D11 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D12 0.00098 0.00000 0.00000 0.00002 0.00002 0.00100 D13 3.14022 0.00000 0.00000 0.00002 0.00002 3.14024 D14 -0.00300 -0.00000 0.00000 -0.00002 -0.00002 -0.00302 D15 -3.13174 0.00000 0.00000 0.00001 0.00001 -3.13173 D16 3.13615 -0.00000 0.00000 -0.00001 -0.00001 3.13614 D17 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D18 3.12669 0.00000 0.00000 0.00001 0.00001 3.12669 D19 -0.00420 0.00000 0.00000 0.00005 0.00005 -0.00415 D20 -0.02801 -0.00000 0.00000 -0.00002 -0.00002 -0.02802 D21 3.12430 0.00000 0.00000 0.00003 0.00003 3.12432 D22 -0.40881 -0.00000 0.00000 0.00012 0.00012 -0.40870 D23 -3.14028 -0.00000 0.00000 0.00015 0.00015 -3.14013 D24 1.65164 0.00000 0.00000 0.00017 0.00017 1.65181 D25 2.72187 -0.00000 0.00000 0.00007 0.00007 2.72194 D26 -0.00960 -0.00000 0.00000 0.00011 0.00011 -0.00950 D27 -1.50086 0.00000 0.00000 0.00013 0.00013 -1.50074 D28 0.01000 -0.00000 0.00000 -0.00005 -0.00005 0.00995 D29 -3.13406 -0.00000 0.00000 -0.00003 -0.00003 -3.13408 D30 -3.12136 -0.00000 0.00000 -0.00001 -0.00001 -3.12137 D31 0.01777 0.00000 0.00000 0.00001 0.00001 0.01778 D32 -2.94177 -0.00000 0.00000 0.00010 0.00010 -2.94168 D33 0.23177 -0.00000 0.00000 -0.00001 -0.00001 0.23176 D34 -0.22709 -0.00000 0.00000 0.00006 0.00006 -0.22703 D35 2.94645 -0.00000 0.00000 -0.00005 -0.00005 2.94640 D36 1.40049 0.00000 0.00000 0.00009 0.00009 1.40058 D37 -1.70915 0.00000 0.00000 -0.00002 -0.00002 -1.70917 D38 -2.78915 0.00000 0.00000 0.00094 0.00094 -2.78821 D39 -0.54304 -0.00000 0.00000 0.00093 0.00093 -0.54211 D40 1.51316 0.00000 0.00000 0.00094 0.00094 1.51410 D41 3.10871 -0.00000 0.00000 -0.00015 -0.00015 3.10856 D42 -0.03442 -0.00000 0.00000 -0.00015 -0.00015 -0.03457 D43 -0.06396 0.00000 0.00000 -0.00004 -0.00004 -0.06400 D44 3.07609 -0.00000 0.00000 -0.00004 -0.00004 3.07605 D45 -3.13424 0.00000 0.00000 0.00006 0.00006 -3.13418 D46 0.00531 0.00000 0.00000 0.00005 0.00005 0.00536 D47 0.00878 0.00000 0.00000 0.00006 0.00006 0.00884 D48 -3.13485 0.00000 0.00000 0.00005 0.00005 -3.13480 D49 3.13216 -0.00000 0.00000 -0.00007 -0.00007 3.13210 D50 -0.01708 -0.00000 0.00000 -0.00007 -0.00007 -0.01715 D51 -0.01093 -0.00000 0.00000 -0.00006 -0.00006 -0.01099 D52 3.12302 -0.00000 0.00000 -0.00007 -0.00007 3.12295 D53 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00179 D54 3.13997 -0.00000 0.00000 -0.00002 -0.00002 3.13995 D55 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D56 0.00043 -0.00000 0.00000 -0.00001 -0.00001 0.00042 D57 -0.00359 -0.00000 0.00000 -0.00003 -0.00003 -0.00362 D58 -3.14062 -0.00000 0.00000 -0.00002 -0.00002 -3.14065 D59 3.13785 -0.00000 0.00000 -0.00003 -0.00003 3.13783 D60 0.00082 -0.00000 0.00000 -0.00002 -0.00002 0.00080 D61 0.00145 0.00000 0.00000 0.00003 0.00003 0.00148 D62 -3.13372 0.00000 0.00000 0.00005 0.00005 -3.13368 D63 3.13849 0.00000 0.00000 0.00002 0.00002 3.13851 D64 0.00332 0.00000 0.00000 0.00004 0.00004 0.00335 D65 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00055 D66 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D67 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D68 0.00473 -0.00000 0.00000 0.00001 0.00001 0.00475 D69 0.00608 0.00000 0.00000 0.00002 0.00002 0.00610 D70 -3.12796 0.00000 0.00000 0.00002 0.00002 -3.12793 D71 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D72 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D73 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00852 D74 3.13546 0.00000 0.00000 0.00002 0.00002 3.13547 D75 3.13552 -0.00000 0.00000 -0.00001 -0.00001 3.13551 D76 -0.00368 -0.00000 0.00000 -0.00001 -0.00001 -0.00368 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.010524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4283 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.363 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4657 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4043 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0798 -DE/DX = 0.0 ! ! R16 R(7,33) 2.1902 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4204 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0845 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4255 -DE/DX = 0.0 ! ! R20 R(9,14) 1.426 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3717 -DE/DX = 0.0 ! ! R22 R(10,21) 1.0839 -DE/DX = 0.0 ! ! R23 R(11,12) 1.4059 -DE/DX = 0.0 ! ! R24 R(11,20) 1.0806 -DE/DX = 0.0 ! ! R25 R(12,13) 1.4062 -DE/DX = 0.0 ! ! R26 R(12,17) 1.4162 -DE/DX = 0.0 ! ! R27 R(13,14) 1.372 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0806 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0818 -DE/DX = 0.0 ! ! R30 R(17,18) 1.2484 -DE/DX = 0.0 ! ! R31 R(17,19) 1.2485 -DE/DX = 0.0 ! ! R32 R(24,25) 1.3835 -DE/DX = 0.0 ! ! R33 R(24,27) 1.0843 -DE/DX = 0.0 ! ! R34 R(25,26) 1.0833 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7997 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1354 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1539 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5006 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.4972 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.6707 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.425 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5431 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.1117 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.3451 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7747 -DE/DX = 0.0 ! ! A12 A(3,4,29) 120.9959 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2292 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8409 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.0918 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.0632 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.504 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,6,24) 119.2344 -DE/DX = 0.0 ! ! A20 A(6,7,8) 123.5759 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.908 -DE/DX = 0.0 ! ! A22 A(6,7,33) 95.6418 -DE/DX = 0.0 ! ! A23 A(8,7,23) 118.3185 -DE/DX = 0.0 ! ! A24 A(8,7,33) 109.6082 -DE/DX = 0.0 ! ! A25 A(23,7,33) 83.5621 -DE/DX = 0.0 ! ! A26 A(7,8,9) 125.5294 -DE/DX = 0.0 ! ! A27 A(7,8,22) 118.7596 -DE/DX = 0.0 ! ! A28 A(9,8,22) 115.6878 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.5913 -DE/DX = 0.0 ! ! A30 A(8,9,14) 123.9608 -DE/DX = 0.0 ! ! A31 A(10,9,14) 116.4478 -DE/DX = 0.0 ! ! A32 A(9,10,11) 122.1998 -DE/DX = 0.0 ! ! A33 A(9,10,21) 118.579 -DE/DX = 0.0 ! ! A34 A(11,10,21) 119.221 -DE/DX = 0.0 ! ! A35 A(10,11,12) 119.6841 -DE/DX = 0.0 ! ! A36 A(10,11,20) 120.8564 -DE/DX = 0.0 ! ! A37 A(12,11,20) 119.4595 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.8165 -DE/DX = 0.0 ! ! A39 A(11,12,17) 120.1043 -DE/DX = 0.0 ! ! A40 A(13,12,17) 120.0787 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.1256 -DE/DX = 0.0 ! ! A42 A(12,13,16) 119.2579 -DE/DX = 0.0 ! ! A43 A(14,13,16) 120.6154 -DE/DX = 0.0 ! ! A44 A(9,14,13) 121.7233 -DE/DX = 0.0 ! ! A45 A(9,14,15) 119.7402 -DE/DX = 0.0 ! ! A46 A(13,14,15) 118.5352 -DE/DX = 0.0 ! ! A47 A(12,17,18) 119.1647 -DE/DX = 0.0 ! ! A48 A(12,17,19) 119.2365 -DE/DX = 0.0 ! ! A49 A(18,17,19) 121.5988 -DE/DX = 0.0 ! ! A50 A(6,24,25) 121.7191 -DE/DX = 0.0 ! ! A51 A(6,24,27) 119.1551 -DE/DX = 0.0 ! ! A52 A(25,24,27) 119.1256 -DE/DX = 0.0 ! ! A53 A(3,25,24) 120.0587 -DE/DX = 0.0 ! ! A54 A(3,25,26) 118.9871 -DE/DX = 0.0 ! ! A55 A(24,25,26) 120.9541 -DE/DX = 0.0 ! ! A56 A(7,33,34) 96.4297 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.9257 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1533 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.296 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.2915 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.5827 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8623 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.2803 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.2673 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.5902 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) -179.825 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) 0.0403 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) 0.0561 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.9214 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1718 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.4354 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.6882 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.4246 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.1459 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.2404 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -1.6048 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 179.0089 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -23.4233 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -179.9249 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 94.6322 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 155.9516 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -0.5501 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -85.993 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.5727 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.5683 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -178.8409 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 1.0182 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -168.5512 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 13.2796 -DE/DX = 0.0 ! ! D34 D(23,7,8,9) -13.0116 -DE/DX = 0.0 ! ! D35 D(23,7,8,22) 168.8192 -DE/DX = 0.0 ! ! D36 D(33,7,8,9) 80.2421 -DE/DX = 0.0 ! ! D37 D(33,7,8,22) -97.9271 -DE/DX = 0.0 ! ! D38 D(6,7,33,34) -159.8064 -DE/DX = 0.0 ! ! D39 D(8,7,33,34) -31.1142 -DE/DX = 0.0 ! ! D40 D(23,7,33,34) 86.6979 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 178.1161 -DE/DX = 0.0 ! ! D42 D(7,8,9,14) -1.9723 -DE/DX = 0.0 ! ! D43 D(22,8,9,10) -3.6649 -DE/DX = 0.0 ! ! D44 D(22,8,9,14) 176.2467 -DE/DX = 0.0 ! ! D45 D(8,9,10,11) -179.5789 -DE/DX = 0.0 ! ! D46 D(8,9,10,21) 0.3045 -DE/DX = 0.0 ! ! D47 D(14,9,10,11) 0.503 -DE/DX = 0.0 ! ! D48 D(14,9,10,21) -179.6136 -DE/DX = 0.0 ! ! D49 D(8,9,14,13) 179.4596 -DE/DX = 0.0 ! ! D50 D(8,9,14,15) -0.9785 -DE/DX = 0.0 ! ! D51 D(10,9,14,13) -0.6262 -DE/DX = 0.0 ! ! D52 D(10,9,14,15) 178.9357 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) -0.1015 -DE/DX = 0.0 ! ! D54 D(9,10,11,20) 179.9073 -DE/DX = 0.0 ! ! D55 D(21,10,11,12) -179.9842 -DE/DX = 0.0 ! ! D56 D(21,10,11,20) 0.0246 -DE/DX = 0.0 ! ! D57 D(10,11,12,13) -0.2055 -DE/DX = 0.0 ! ! D58 D(10,11,12,17) -179.9445 -DE/DX = 0.0 ! ! D59 D(20,11,12,13) 179.7858 -DE/DX = 0.0 ! ! D60 D(20,11,12,17) 0.0467 -DE/DX = 0.0 ! ! D61 D(11,12,13,14) 0.0832 -DE/DX = 0.0 ! ! D62 D(11,12,13,16) -179.5491 -DE/DX = 0.0 ! ! D63 D(17,12,13,14) 179.8223 -DE/DX = 0.0 ! ! D64 D(17,12,13,16) 0.19 -DE/DX = 0.0 ! ! D65 D(11,12,17,18) -0.0321 -DE/DX = 0.0 ! ! D66 D(11,12,17,19) -179.9904 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) -179.7704 -DE/DX = 0.0 ! ! D68 D(13,12,17,19) 0.2712 -DE/DX = 0.0 ! ! D69 D(12,13,14,9) 0.3483 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) -179.2187 -DE/DX = 0.0 ! ! D71 D(16,13,14,9) 179.9756 -DE/DX = 0.0 ! ! D72 D(16,13,14,15) 0.4085 -DE/DX = 0.0 ! ! D73 D(6,24,25,3) -0.4889 -DE/DX = 0.0 ! ! D74 D(6,24,25,26) 179.6485 -DE/DX = 0.0 ! ! D75 D(27,24,25,3) 179.652 -DE/DX = 0.0 ! ! D76 D(27,24,25,26) -0.2106 -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 0.590967D+01 0.150209D+02 0.501042D+02 x -0.397263D+01 -0.100974D+02 -0.336814D+02 y -0.191984D+01 -0.487975D+01 -0.162771D+02 z -0.393148D+01 -0.999283D+01 -0.333325D+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 0.492455D+03 0.729743D+02 0.811949D+02 aniso 0.687159D+03 0.101827D+03 0.113297D+03 xx 0.728106D+03 0.107894D+03 0.120048D+03 yx -0.207184D+03 -0.307014D+02 -0.341600D+02 yy 0.313420D+03 0.464441D+02 0.516760D+02 zx 0.253143D+03 0.375119D+02 0.417376D+02 zy -0.706728D+02 -0.104726D+02 -0.116524D+02 zz 0.435839D+03 0.645847D+02 0.718602D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00011218 -0.18434615 0.07331590 8 -1.82767120 0.62562749 -1.74014952 6 -0.99542102 1.46952378 -4.02686307 6 1.54386588 1.61394943 -4.73566745 6 2.18381118 2.51178885 -7.12085091 6 0.34808466 3.27938567 -8.86058467 6 0.94584736 4.26776975 -11.37795202 6 3.23739866 5.36229889 -11.99416442 6 3.75927429 6.72567922 -14.24661507 6 6.19368573 7.82244642 -14.60394067 6 6.80165577 9.17249334 -16.73160621 6 4.98747582 9.50079042 -18.64460695 6 2.56805781 8.43737165 -18.36765882 6 1.97702657 7.08563726 -16.23557298 1 0.10929233 6.26834316 -16.08389921 1 1.19127311 8.68852416 -19.85475158 7 5.59780178 10.88966355 -20.84928646 8 7.75808697 11.81289473 -21.06522388 8 3.96327125 11.16258069 -22.52862847 1 8.65952119 9.98880522 -16.95868831 1 7.60311058 7.57851351 -13.13771490 1 4.81375485 5.14293341 -10.70313746 1 -0.69586483 4.77416280 -12.47879935 6 -2.19034634 3.09979933 -8.10788285 6 -2.86268193 2.22341169 -5.73832273 1 -4.82810525 2.10456770 -5.17822148 1 -3.66190222 3.66666343 -9.41606648 1 4.16624138 2.58535813 -7.62282032 1 3.02726628 1.03304164 -3.45764192 1 -1.07218613 -0.77003683 1.72511252 1 1.09749337 -1.78221015 -0.63823128 1 1.27244565 1.35806633 0.58895320 8 0.56595767 0.64283762 -13.33908540 1 1.53860669 1.10451194 -14.81204981 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.590967D+01 0.150209D+02 0.501042D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.590967D+01 0.150209D+02 0.501042D+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 0.492455D+03 0.729743D+02 0.811949D+02 aniso 0.687159D+03 0.101827D+03 0.113297D+03 xx 0.368053D+03 0.545398D+02 0.606837D+02 yx 0.153967D+03 0.228156D+02 0.253858D+02 yy 0.448945D+03 0.665268D+02 0.740210D+02 zx -0.147508D+03 -0.218584D+02 -0.243207D+02 zy -0.298580D+03 -0.442449D+02 -0.492291D+02 zz 0.660368D+03 0.978564D+02 0.108880D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \30-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C15H14O4N(-1) (E) intermediate E1cB TS2 (H2O)\\-1 ,1\C,-0.0388300961,0.0787577964,-0.0575413092\O,-0.0422778949,0.115897 9652,1.3703096115\C,1.1506286111,0.0329849252,2.0243505475\C,2.3918876 714,-0.0929639775,1.395415778\C,3.5494172671,-0.1723401202,2.161803662 7\C,3.5137376468,-0.1263203424,3.5592384771\C,4.7083073155,-0.22492290 67,4.4027317613\C,5.8870408819,-0.8205070564,3.9926600291\C,6.98413546 86,-1.1452486785,4.8343524685\C,8.1260152732,-1.7963615203,4.28270725\ C,9.2109913753,-2.1419211097,5.0475518347\C,9.2147696092,-1.84987544,6 .4227988204\C,8.1095776167,-1.2025141439,7.0031396887\C,7.029443238,-0 .8580535619,6.2304233007\H,6.1986125128,-0.3494303181,6.7009288959\H,8 .1251459134,-0.9758043215,8.059593956\N,10.3307444241,-2.2016028149,7. 220592152\O,11.3045885959,-2.771987056,6.6868536297\O,10.3168298975,-1 .9347440879,8.4401549054\H,10.0647734892,-2.6364091521,4.6069348948\H, 8.1309562937,-2.0253275102,3.2232292018\H,6.0203749096,-1.0431154726,2 .9397008223\H,4.5020400433,-0.1727354219,5.4613317691\C,2.2547530933,0 .0094497686,4.1663705248\C,1.0917807901,0.0831271341,3.4206926037\H,0. 1264644445,0.1821364532,3.9022363129\H,2.1920460503,0.0555005309,5.247 8281443\H,4.4974701657,-0.2600831827,1.645962076\H,2.4689151761,-0.127 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NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 8 hours 33 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 32 minutes 14.5 seconds. File lengths (MBytes): RWF= 1271 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 17:43:08 2025.